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/H162-9a824aff/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H162-9a824aff/inputs/seq.fa: 2 curr_seq: _CAGGGUUAAAUGGAUUAAGGG_ curr_seq: _CCCUUAAUCCAUUUAACCCUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CAGGGUUAAAUGGAUUAAGGG chainId: B, chainSeq: CCCUUAAUCCAUUUAACCCUG 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/H162-9a824aff/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H162-9a824aff/inputs/seq.fa: 2 curr_seq: _CAGGGUUAAAUGGAUUAAGGG_ curr_seq: _CCCUUAAUCCAUUUAACCCUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CAGGGUUAAAUGGAUUAAGGG chainId: B, chainSeq: CCCUUAAUCCAUUUAACCCUG 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/H162-9a824aff/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H162-9a824aff/inputs/seq.fa: 2 curr_seq: _CAGGGUUAAAUGGAUUAAGGG_ curr_seq: _CCCUUAAUCCAUUUAACCCUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CAGGGUUAAAUGGAUUAAGGG chainId: B, chainSeq: CCCUUAAUCCAUUUAACCCUG 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/H162-9a824aff/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H162-9a824aff/inputs/seq.fa: 2 curr_seq: _CAGGGUUAAAUGGAUUAAGGG_ curr_seq: _CCCUUAAUCCAUUUAACCCUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CAGGGUUAAAUGGAUUAAGGG chainId: B, chainSeq: CCCUUAAUCCAUUUAACCCUG 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/H162-9a824aff/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H162-9a824aff/inputs/seq.fa: 2 curr_seq: _CAGGGUUAAAUGGAUUAAGGG_ curr_seq: _CCCUUAAUCCAUUUAACCCUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CAGGGUUAAAUGGAUUAAGGG chainId: B, chainSeq: CCCUUAAUCCAUUUAACCCUG 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/H162-9a824aff/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H162-9a824aff/inputs/seq.fa: 2 curr_seq: _CAGGGUUAAAUGGAUUAAGGG_ curr_seq: _CCCUUAAUCCAUUUAACCCUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CAGGGUUAAAUGGAUUAAGGG chainId: B, chainSeq: CCCUUAAUCCAUUUAACCCUG 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/H162-9a824aff/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H162-9a824aff/inputs/seq.fa: 2 curr_seq: _CAGGGUUAAAUGGAUUAAGGG_ curr_seq: _CCCUUAAUCCAUUUAACCCUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CAGGGUUAAAUGGAUUAAGGG chainId: B, chainSeq: CCCUUAAUCCAUUUAACCCUG 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/H162-9a824aff/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H162-9a824aff/inputs/seq.fa: 2 curr_seq: _CAGGGUUAAAUGGAUUAAGGG_ curr_seq: _CCCUUAAUCCAUUUAACCCUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CAGGGUUAAAUGGAUUAAGGG chainId: B, chainSeq: CCCUUAAUCCAUUUAACCCUG 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/H162-9a824aff/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H162-9a824aff/inputs/seq.fa: 2 curr_seq: _CAGGGUUAAAUGGAUUAAGGG_ curr_seq: _CCCUUAAUCCAUUUAACCCUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CAGGGUUAAAUGGAUUAAGGG chainId: B, chainSeq: CCCUUAAUCCAUUUAACCCUG 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/H162-9a824aff/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H162-9a824aff/inputs/seq.fa: 2 curr_seq: _CAGGGUUAAAUGGAUUAAGGG_ curr_seq: _CCCUUAAUCCAUUUAACCCUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CAGGGUUAAAUGGAUUAAGGG chainId: B, chainSeq: CCCUUAAUCCAUUUAACCCUG 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: 655.446472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 655.446472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.885336 (E_RNA) where: Base-Base interactions energy: -0.264 where: short stacking energy: -0.264 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: 755.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.649 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 655.446472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 655.446472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.885336 (E_RNA) where: Base-Base interactions energy: -0.264 where: short stacking energy: -0.264 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: 755.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.649 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 655.446472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 655.446472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.885336 (E_RNA) where: Base-Base interactions energy: -0.264 where: short stacking energy: -0.264 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: 755.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.649 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 655.446472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 655.446472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.885336 (E_RNA) where: Base-Base interactions energy: -0.264 where: short stacking energy: -0.264 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: 755.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.649 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 655.446472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 655.446472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.885336 (E_RNA) where: Base-Base interactions energy: -0.264 where: short stacking energy: -0.264 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: 755.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.649 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 655.446472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 655.446472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.885336 (E_RNA) where: Base-Base interactions energy: -0.264 where: short stacking energy: -0.264 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: 755.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.649 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 655.446472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 655.446472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.885336 (E_RNA) where: Base-Base interactions energy: -0.264 where: short stacking energy: -0.264 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: 755.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.649 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 655.446472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 655.446472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.885336 (E_RNA) where: Base-Base interactions energy: -0.264 where: short stacking energy: -0.264 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: 755.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.649 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 655.446472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 655.446472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.885336 (E_RNA) where: Base-Base interactions energy: -0.264 where: short stacking energy: -0.264 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: 755.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.649 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 655.446472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 655.446472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.885336 (E_RNA) where: Base-Base interactions energy: -0.264 where: short stacking energy: -0.264 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: 755.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.649 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -391.990465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.990465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.304395 (E_RNA) where: Base-Base interactions energy: -270.296 where: short stacking energy: -90.003 Base-Backbone interact. energy: -0.100 local terms energy: -130.827071 where: bonds (distance) C4'-P energy: -29.134 bonds (distance) P-C4' energy: -33.572 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -12.972 tors. eta vs tors. theta energy: -26.242 Dist. restrs. and SS energy: 6.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.919 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -382.417225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.417225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.220392 (E_RNA) where: Base-Base interactions energy: -288.490 where: short stacking energy: -89.237 Base-Backbone interact. energy: -0.096 local terms energy: -104.225344 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -13.367 flat angles P-C4'-P energy: -17.402 tors. eta vs tors. theta energy: -24.525 Dist. restrs. and SS energy: 8.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.591 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -387.575762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.575762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.785761 (E_RNA) where: Base-Base interactions energy: -280.958 where: short stacking energy: -89.912 Base-Backbone interact. energy: -0.197 local terms energy: -113.791690 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -34.465 flat angles C4'-P-C4' energy: -16.005 flat angles P-C4'-P energy: -7.744 tors. eta vs tors. theta energy: -27.766 Dist. restrs. and SS energy: 7.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -355.879773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.879773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.509059 (E_RNA) where: Base-Base interactions energy: -275.300 where: short stacking energy: -85.171 Base-Backbone interact. energy: 0.884 local terms energy: -90.497681 where: bonds (distance) C4'-P energy: -19.487 bonds (distance) P-C4' energy: -30.669 flat angles C4'-P-C4' energy: -18.368 flat angles P-C4'-P energy: -5.524 tors. eta vs tors. theta energy: -16.450 Dist. restrs. and SS energy: 7.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.405 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -345.974186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.974186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.880693 (E_RNA) where: Base-Base interactions energy: -243.916 where: short stacking energy: -73.295 Base-Backbone interact. energy: -0.510 local terms energy: -114.455125 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -25.611 flat angles P-C4'-P energy: -9.804 tors. eta vs tors. theta energy: -24.676 Dist. restrs. and SS energy: 12.907 (S_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: 2 Temperature: 1.150000 Total energy: -374.598626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.598626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.566115 (E_RNA) where: Base-Base interactions energy: -269.817 where: short stacking energy: -100.854 Base-Backbone interact. energy: -0.506 local terms energy: -118.808595 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -21.878 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -27.192 Dist. restrs. and SS energy: 12.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.565 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -287.925110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.925110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.064891 (E_RNA) where: Base-Base interactions energy: -209.125 where: short stacking energy: -67.132 Base-Backbone interact. energy: -1.828 local terms energy: -95.111454 where: bonds (distance) C4'-P energy: -18.161 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -20.562 flat angles P-C4'-P energy: -10.935 tors. eta vs tors. theta energy: -17.170 Dist. restrs. and SS energy: 18.140 (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: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -275.134428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.134428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.059850 (E_RNA) where: Base-Base interactions energy: -187.670 where: short stacking energy: -68.282 Base-Backbone interact. energy: -0.832 local terms energy: -104.558425 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -23.959 flat angles P-C4'-P energy: -10.868 tors. eta vs tors. theta energy: -18.050 Dist. restrs. and SS energy: 17.925 (S_DIST_RNA) chem. 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: -336.866030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.866030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.035955 (E_RNA) where: Base-Base interactions energy: -249.668 where: short stacking energy: -80.522 Base-Backbone interact. energy: -0.688 local terms energy: -96.874911 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -26.825 flat angles P-C4'-P energy: -6.226 tors. eta vs tors. theta energy: -18.953 Dist. restrs. and SS energy: 8.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.195 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -315.015618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.015618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.392246 (E_RNA) where: Base-Base interactions energy: -239.199 where: short stacking energy: -86.451 Base-Backbone interact. energy: -0.060 local terms energy: -88.763065 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -23.372 flat angles C4'-P-C4' energy: -15.756 flat angles P-C4'-P energy: -8.565 tors. eta vs tors. theta energy: -21.335 Dist. restrs. and SS energy: 10.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.630 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -424.671130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.671130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.778054 (E_RNA) where: Base-Base interactions energy: -306.407 where: short stacking energy: -101.647 Base-Backbone interact. energy: -0.224 local terms energy: -127.914705 where: bonds (distance) C4'-P energy: -29.960 bonds (distance) P-C4' energy: -26.065 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -23.827 Dist. restrs. and SS energy: 7.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.767 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -401.018695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.018695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.754513 (E_RNA) where: Base-Base interactions energy: -292.766 where: short stacking energy: -82.894 Base-Backbone interact. energy: -0.146 local terms energy: -113.842082 where: bonds (distance) C4'-P energy: -30.033 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -17.573 flat angles P-C4'-P energy: -16.548 tors. eta vs tors. theta energy: -23.757 Dist. restrs. and SS energy: 5.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -439.439985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.439985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.140016 (E_RNA) where: Base-Base interactions energy: -337.312 where: short stacking energy: -100.271 Base-Backbone interact. energy: -0.374 local terms energy: -103.454352 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -19.059 flat angles P-C4'-P energy: -6.646 tors. eta vs tors. theta energy: -29.110 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: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -356.873709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.873709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.543570 (E_RNA) where: Base-Base interactions energy: -269.896 where: short stacking energy: -81.031 Base-Backbone interact. energy: -0.178 local terms energy: -99.929441 where: bonds (distance) C4'-P energy: -18.224 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -24.124 flat angles P-C4'-P energy: -11.519 tors. eta vs tors. theta energy: -21.551 Dist. restrs. and SS energy: 12.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -413.576571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.576571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.632940 (E_RNA) where: Base-Base interactions energy: -306.232 where: short stacking energy: -103.304 Base-Backbone interact. energy: -0.228 local terms energy: -115.636633 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -15.926 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -28.447 Dist. restrs. and SS energy: 7.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.463 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -392.701706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.701706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.475640 (E_RNA) where: Base-Base interactions energy: -292.277 where: short stacking energy: -93.960 Base-Backbone interact. energy: -0.195 local terms energy: -107.698906 where: bonds (distance) C4'-P energy: -17.330 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -11.490 tors. eta vs tors. theta energy: -24.692 Dist. restrs. and SS energy: 5.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.694 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -333.796753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.796753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.231272 (E_RNA) where: Base-Base interactions energy: -241.041 where: short stacking energy: -83.095 Base-Backbone interact. energy: 0.342 local terms energy: -104.161776 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -21.282 flat angles P-C4'-P energy: -10.243 tors. eta vs tors. theta energy: -22.591 Dist. restrs. and SS energy: 9.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.629 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -375.072872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.072872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.592854 (E_RNA) where: Base-Base interactions energy: -281.089 where: short stacking energy: -91.748 Base-Backbone interact. energy: 0.596 local terms energy: -104.351474 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -19.113 flat angles P-C4'-P energy: -12.078 tors. eta vs tors. theta energy: -21.600 Dist. restrs. and SS energy: 8.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.252 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -298.001957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.001957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.450806 (E_RNA) where: Base-Base interactions energy: -213.267 where: short stacking energy: -85.242 Base-Backbone interact. energy: -0.252 local terms energy: -109.007965 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -20.289 flat angles C4'-P-C4' energy: -18.627 flat angles P-C4'-P energy: -15.738 tors. eta vs tors. theta energy: -26.836 Dist. restrs. and SS energy: 24.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -366.491438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.491438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.263586 (E_RNA) where: Base-Base interactions energy: -281.372 where: short stacking energy: -86.052 Base-Backbone interact. energy: -0.097 local terms energy: -90.794408 where: bonds (distance) C4'-P energy: -21.956 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -14.608 flat angles P-C4'-P energy: -10.232 tors. eta vs tors. theta energy: -25.409 Dist. restrs. and SS energy: 5.772 (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: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -417.895130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.895130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.201130 (E_RNA) where: Base-Base interactions energy: -301.875 where: short stacking energy: -104.560 Base-Backbone interact. energy: -0.148 local terms energy: -123.239922 where: bonds (distance) C4'-P energy: -31.389 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -22.889 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -22.124 Dist. restrs. and SS energy: 7.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -420.868671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.868671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.218250 (E_RNA) where: Base-Base interactions energy: -314.672 where: short stacking energy: -105.343 Base-Backbone interact. energy: -0.398 local terms energy: -113.148240 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -20.160 flat angles C4'-P-C4' energy: -23.690 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -26.634 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: 3, replica: 3 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -454.308645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.308645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.914445 (E_RNA) where: Base-Base interactions energy: -351.166 where: short stacking energy: -113.684 Base-Backbone interact. energy: -0.224 local terms energy: -108.524874 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -22.434 flat angles C4'-P-C4' energy: -12.522 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: -25.885 Dist. restrs. and SS energy: 5.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -375.592864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.592864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.325549 (E_RNA) where: Base-Base interactions energy: -271.812 where: short stacking energy: -86.516 Base-Backbone interact. energy: -0.183 local terms energy: -114.766576 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -31.968 flat angles C4'-P-C4' energy: -21.696 flat angles P-C4'-P energy: -13.485 tors. eta vs tors. theta energy: -23.871 Dist. restrs. and SS energy: 8.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.436 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -421.968537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.968537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.004811 (E_RNA) where: Base-Base interactions energy: -313.434 where: short stacking energy: -99.217 Base-Backbone interact. energy: -0.122 local terms energy: -114.645164 where: bonds (distance) C4'-P energy: -28.507 bonds (distance) P-C4' energy: -30.279 flat angles C4'-P-C4' energy: -25.314 flat angles P-C4'-P energy: -5.276 tors. eta vs tors. theta energy: -25.269 Dist. restrs. and SS energy: 5.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.197 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -408.946767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.946767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.620146 (E_RNA) where: Base-Base interactions energy: -303.613 where: short stacking energy: -106.101 Base-Backbone interact. energy: -0.217 local terms energy: -117.790724 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -16.762 tors. eta vs tors. theta energy: -27.475 Dist. restrs. and SS energy: 12.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -419.305944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.305944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.847213 (E_RNA) where: Base-Base interactions energy: -318.408 where: short stacking energy: -109.955 Base-Backbone interact. energy: 0.422 local terms energy: -109.470247 where: bonds (distance) C4'-P energy: -18.491 bonds (distance) P-C4' energy: -30.579 flat angles C4'-P-C4' energy: -23.077 flat angles P-C4'-P energy: -3.788 tors. eta vs tors. theta energy: -33.535 Dist. restrs. and SS energy: 7.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.609 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -360.121740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.121740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.434003 (E_RNA) where: Base-Base interactions energy: -273.867 where: short stacking energy: -94.762 Base-Backbone interact. energy: -0.240 local terms energy: -99.966624 where: bonds (distance) C4'-P energy: -17.016 bonds (distance) P-C4' energy: -15.989 flat angles C4'-P-C4' energy: -22.880 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -29.047 Dist. restrs. and SS energy: 11.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.640 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -386.660049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.660049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.827095 (E_RNA) where: Base-Base interactions energy: -283.996 where: short stacking energy: -94.295 Base-Backbone interact. energy: -0.029 local terms energy: -110.802339 where: bonds (distance) C4'-P energy: -21.864 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -18.160 flat angles P-C4'-P energy: -14.645 tors. eta vs tors. theta energy: -27.975 Dist. restrs. and SS energy: 8.167 (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: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -330.924259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.924259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.533804 (E_RNA) where: Base-Base interactions energy: -248.335 where: short stacking energy: -73.415 Base-Backbone interact. energy: -0.580 local terms energy: -89.206810 where: bonds (distance) C4'-P energy: -19.576 bonds (distance) P-C4' energy: -17.602 flat angles C4'-P-C4' energy: -14.099 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: -21.373 Dist. restrs. and SS energy: 6.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -436.860632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.860632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.297213 (E_RNA) where: Base-Base interactions energy: -319.537 where: short stacking energy: -109.731 Base-Backbone interact. energy: -0.146 local terms energy: -124.614431 where: bonds (distance) C4'-P energy: -32.365 bonds (distance) P-C4' energy: -24.221 flat angles C4'-P-C4' energy: -20.661 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -23.053 Dist. restrs. and SS energy: 7.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -477.931169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.931169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.261972 (E_RNA) where: Base-Base interactions energy: -364.764 where: short stacking energy: -119.501 Base-Backbone interact. energy: -0.532 local terms energy: -113.966032 where: bonds (distance) C4'-P energy: -29.658 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -19.443 flat angles P-C4'-P energy: -13.090 tors. eta vs tors. theta energy: -26.068 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -413.520499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.520499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.154732 (E_RNA) where: Base-Base interactions energy: -303.376 where: short stacking energy: -101.958 Base-Backbone interact. energy: 3.201 local terms energy: -119.979774 where: bonds (distance) C4'-P energy: -30.494 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -26.114 flat angles P-C4'-P energy: -10.925 tors. eta vs tors. theta energy: -23.342 Dist. restrs. and SS energy: 6.634 (S_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: 5 Temperature: 1.050000 Total energy: -434.032323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.032323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.619423 (E_RNA) where: Base-Base interactions energy: -327.133 where: short stacking energy: -114.949 Base-Backbone interact. energy: -0.018 local terms energy: -112.468215 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -24.371 flat angles P-C4'-P energy: -10.139 tors. eta vs tors. theta energy: -26.187 Dist. restrs. and SS energy: 5.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -378.179832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.179832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.364425 (E_RNA) where: Base-Base interactions energy: -287.190 where: short stacking energy: -79.349 Base-Backbone interact. energy: 1.186 local terms energy: -98.360335 where: bonds (distance) C4'-P energy: -19.174 bonds (distance) P-C4' energy: -24.717 flat angles C4'-P-C4' energy: -23.682 flat angles P-C4'-P energy: -10.535 tors. eta vs tors. theta energy: -20.252 Dist. restrs. and SS energy: 6.185 (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: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -432.710756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.710756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.491870 (E_RNA) where: Base-Base interactions energy: -337.485 where: short stacking energy: -120.972 Base-Backbone interact. energy: -0.770 local terms energy: -105.236448 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -7.554 flat angles P-C4'-P energy: -15.841 tors. eta vs tors. theta energy: -30.667 Dist. restrs. and SS energy: 10.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -413.375770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.375770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.992013 (E_RNA) where: Base-Base interactions energy: -311.635 where: short stacking energy: -107.746 Base-Backbone interact. energy: 0.125 local terms energy: -109.481967 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -19.530 flat angles C4'-P-C4' energy: -25.613 flat angles P-C4'-P energy: -9.034 tors. eta vs tors. theta energy: -27.277 Dist. restrs. and SS energy: 7.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -410.447154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.447154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.926800 (E_RNA) where: Base-Base interactions energy: -301.635 where: short stacking energy: -96.757 Base-Backbone interact. energy: -0.019 local terms energy: -117.626147 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -11.533 tors. eta vs tors. theta energy: -23.970 Dist. restrs. and SS energy: 6.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.354 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -378.700882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.700882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.090934 (E_RNA) where: Base-Base interactions energy: -286.488 where: short stacking energy: -89.711 Base-Backbone interact. energy: -0.144 local terms energy: -96.459173 where: bonds (distance) C4'-P energy: -11.917 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -20.814 flat angles P-C4'-P energy: -14.790 tors. eta vs tors. theta energy: -24.394 Dist. restrs. and SS energy: 4.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -367.676648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.676648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.883262 (E_RNA) where: Base-Base interactions energy: -271.286 where: short stacking energy: -89.184 Base-Backbone interact. energy: 1.136 local terms energy: -107.733389 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -22.501 flat angles P-C4'-P energy: -7.683 tors. eta vs tors. theta energy: -27.025 Dist. restrs. and SS energy: 10.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -480.798456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.798456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.763156 (E_RNA) where: Base-Base interactions energy: -359.511 where: short stacking energy: -116.931 Base-Backbone interact. energy: -0.644 local terms energy: -122.608108 where: bonds (distance) C4'-P energy: -23.993 bonds (distance) P-C4' energy: -32.453 flat angles C4'-P-C4' energy: -27.212 flat angles P-C4'-P energy: -13.893 tors. eta vs tors. theta energy: -25.058 Dist. restrs. and SS energy: 1.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -436.695364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.695364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.361558 (E_RNA) where: Base-Base interactions energy: -328.040 where: short stacking energy: -101.293 Base-Backbone interact. energy: -0.392 local terms energy: -115.929459 where: bonds (distance) C4'-P energy: -28.945 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -18.267 flat angles P-C4'-P energy: -17.598 tors. eta vs tors. theta energy: -24.295 Dist. restrs. and SS energy: 7.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -440.604599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.604599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.327456 (E_RNA) where: Base-Base interactions energy: -325.246 where: short stacking energy: -112.395 Base-Backbone interact. energy: -0.260 local terms energy: -119.832922 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -30.599 flat angles C4'-P-C4' energy: -22.508 flat angles P-C4'-P energy: -11.596 tors. eta vs tors. theta energy: -27.839 Dist. restrs. and SS energy: 4.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -455.025802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.025802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.942486 (E_RNA) where: Base-Base interactions energy: -341.823 where: short stacking energy: -115.059 Base-Backbone interact. energy: -0.285 local terms energy: -117.833782 where: bonds (distance) C4'-P energy: -28.656 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -26.850 flat angles P-C4'-P energy: -7.261 tors. eta vs tors. theta energy: -28.230 Dist. restrs. and SS energy: 4.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -448.586622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.586622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.229172 (E_RNA) where: Base-Base interactions energy: -336.535 where: short stacking energy: -122.908 Base-Backbone interact. energy: -2.288 local terms energy: -118.406122 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -24.592 flat angles P-C4'-P energy: -16.183 tors. eta vs tors. theta energy: -33.278 Dist. restrs. and SS energy: 8.643 (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: 5 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -385.452184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.452184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.184415 (E_RNA) where: Base-Base interactions energy: -281.741 where: short stacking energy: -103.589 Base-Backbone interact. energy: 3.750 local terms energy: -115.330025 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -22.453 flat angles P-C4'-P energy: -15.670 tors. eta vs tors. theta energy: -24.823 Dist. restrs. and SS energy: 7.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -417.658352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.658352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.202470 (E_RNA) where: Base-Base interactions energy: -314.727 where: short stacking energy: -105.651 Base-Backbone interact. energy: -0.014 local terms energy: -109.642831 where: bonds (distance) C4'-P energy: -15.613 bonds (distance) P-C4' energy: -30.247 flat angles C4'-P-C4' energy: -24.728 flat angles P-C4'-P energy: -14.012 tors. eta vs tors. theta energy: -25.043 Dist. restrs. and SS energy: 6.544 (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: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -411.012506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.012506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.566530 (E_RNA) where: Base-Base interactions energy: -302.894 where: short stacking energy: -107.018 Base-Backbone interact. energy: -0.160 local terms energy: -114.511641 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -20.214 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: -28.453 Dist. restrs. and SS energy: 6.554 (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: 7 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -411.890926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.890926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.101124 (E_RNA) where: Base-Base interactions energy: -303.831 where: short stacking energy: -103.999 Base-Backbone interact. energy: -0.029 local terms energy: -114.241302 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -24.788 flat angles P-C4'-P energy: -10.700 tors. eta vs tors. theta energy: -25.306 Dist. restrs. and SS energy: 6.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -359.617350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.617350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.420502 (E_RNA) where: Base-Base interactions energy: -263.414 where: short stacking energy: -91.184 Base-Backbone interact. energy: -0.808 local terms energy: -103.198643 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -19.577 flat angles C4'-P-C4' energy: -25.069 flat angles P-C4'-P energy: -5.777 tors. eta vs tors. theta energy: -27.720 Dist. restrs. and SS energy: 7.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -477.579133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.579133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.994906 (E_RNA) where: Base-Base interactions energy: -362.624 where: short stacking energy: -113.977 Base-Backbone interact. energy: -0.284 local terms energy: -117.087131 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -14.253 tors. eta vs tors. theta energy: -23.595 Dist. restrs. and SS energy: 2.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -446.448552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.448552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.763704 (E_RNA) where: Base-Base interactions energy: -334.080 where: short stacking energy: -113.824 Base-Backbone interact. energy: -1.003 local terms energy: -116.680284 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -25.825 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -24.547 Dist. restrs. and SS energy: 5.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -426.791819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.791819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.315467 (E_RNA) where: Base-Base interactions energy: -323.364 where: short stacking energy: -106.267 Base-Backbone interact. energy: -0.227 local terms energy: -109.723654 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -14.046 flat angles P-C4'-P energy: -16.673 tors. eta vs tors. theta energy: -25.222 Dist. restrs. and SS energy: 6.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -447.415264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.415264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.503348 (E_RNA) where: Base-Base interactions energy: -346.194 where: short stacking energy: -125.363 Base-Backbone interact. energy: 1.289 local terms energy: -110.598899 where: bonds (distance) C4'-P energy: -19.305 bonds (distance) P-C4' energy: -24.950 flat angles C4'-P-C4' energy: -14.946 flat angles P-C4'-P energy: -16.862 tors. eta vs tors. theta energy: -34.535 Dist. restrs. and SS energy: 8.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -448.624130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.624130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.803246 (E_RNA) where: Base-Base interactions energy: -331.859 where: short stacking energy: -107.550 Base-Backbone interact. energy: -0.310 local terms energy: -120.634778 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -26.591 flat angles P-C4'-P energy: -12.767 tors. eta vs tors. theta energy: -26.880 Dist. restrs. and SS energy: 4.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -409.888657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.888657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.002060 (E_RNA) where: Base-Base interactions energy: -295.128 where: short stacking energy: -104.353 Base-Backbone interact. energy: 0.919 local terms energy: -123.089752 where: bonds (distance) C4'-P energy: -20.576 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -14.910 tors. eta vs tors. theta energy: -31.614 Dist. restrs. and SS energy: 7.113 (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: 5 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -369.956259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.956259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.967179 (E_RNA) where: Base-Base interactions energy: -274.796 where: short stacking energy: -87.383 Base-Backbone interact. energy: 0.099 local terms energy: -105.436746 where: bonds (distance) C4'-P energy: -21.777 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -22.981 flat angles P-C4'-P energy: -8.747 tors. eta vs tors. theta energy: -25.982 Dist. restrs. and SS energy: 7.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.167 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -407.297668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.297668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.129915 (E_RNA) where: Base-Base interactions energy: -289.521 where: short stacking energy: -96.417 Base-Backbone interact. energy: -0.734 local terms energy: -125.875012 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -30.789 flat angles C4'-P-C4' energy: -25.494 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -31.472 Dist. restrs. and SS energy: 8.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -419.039898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.039898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.759048 (E_RNA) where: Base-Base interactions energy: -308.478 where: short stacking energy: -111.252 Base-Backbone interact. energy: -0.353 local terms energy: -121.927812 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -18.924 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -16.190 tors. eta vs tors. theta energy: -27.542 Dist. restrs. and SS energy: 11.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -383.730707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.730707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.722717 (E_RNA) where: Base-Base interactions energy: -288.880 where: short stacking energy: -111.943 Base-Backbone interact. energy: -0.408 local terms energy: -110.434127 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -20.001 flat angles C4'-P-C4' energy: -21.216 flat angles P-C4'-P energy: -14.408 tors. eta vs tors. theta energy: -27.125 Dist. restrs. and SS energy: 15.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -483.107705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.107705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.097132 (E_RNA) where: Base-Base interactions energy: -363.387 where: short stacking energy: -113.921 Base-Backbone interact. energy: -0.154 local terms energy: -120.732217 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -32.026 flat angles C4'-P-C4' energy: -21.709 flat angles P-C4'-P energy: -14.039 tors. eta vs tors. theta energy: -24.694 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -460.278140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.278140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.102530 (E_RNA) where: Base-Base interactions energy: -335.921 where: short stacking energy: -99.428 Base-Backbone interact. energy: -0.891 local terms energy: -128.428267 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -25.595 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -27.727 Dist. restrs. and SS energy: 4.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -445.265718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.265718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.213962 (E_RNA) where: Base-Base interactions energy: -331.099 where: short stacking energy: -118.041 Base-Backbone interact. energy: -0.551 local terms energy: -121.564596 where: bonds (distance) C4'-P energy: -26.137 bonds (distance) P-C4' energy: -30.448 flat angles C4'-P-C4' energy: -21.340 flat angles P-C4'-P energy: -12.710 tors. eta vs tors. theta energy: -30.930 Dist. restrs. and SS energy: 7.948 (S_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: 8 Temperature: 1.050000 Total energy: -426.785186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.785186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.057463 (E_RNA) where: Base-Base interactions energy: -307.968 where: short stacking energy: -100.485 Base-Backbone interact. energy: -0.450 local terms energy: -125.639891 where: bonds (distance) C4'-P energy: -30.444 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -9.349 tors. eta vs tors. theta energy: -27.773 Dist. restrs. and SS energy: 7.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -442.690314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.690314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.116502 (E_RNA) where: Base-Base interactions energy: -318.088 where: short stacking energy: -107.140 Base-Backbone interact. energy: -0.032 local terms energy: -128.997005 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -25.210 Dist. restrs. and SS energy: 4.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -462.640050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.640050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.829231 (E_RNA) where: Base-Base interactions energy: -339.759 where: short stacking energy: -123.627 Base-Backbone interact. energy: -0.272 local terms energy: -124.798076 where: bonds (distance) C4'-P energy: -27.078 bonds (distance) P-C4' energy: -19.472 flat angles C4'-P-C4' energy: -22.931 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -35.864 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: 7, replica: 7 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -443.723752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.723752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.234995 (E_RNA) where: Base-Base interactions energy: -330.648 where: short stacking energy: -115.394 Base-Backbone interact. energy: -0.097 local terms energy: -118.489640 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -24.208 flat angles C4'-P-C4' energy: -27.242 flat angles P-C4'-P energy: -12.566 tors. eta vs tors. theta energy: -27.588 Dist. restrs. and SS energy: 5.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -395.395810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.395810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.242980 (E_RNA) where: Base-Base interactions energy: -284.946 where: short stacking energy: -96.130 Base-Backbone interact. energy: -0.120 local terms energy: -117.964028 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -25.824 flat angles P-C4'-P energy: -14.332 tors. eta vs tors. theta energy: -26.172 Dist. restrs. and SS energy: 6.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.787 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -388.200093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.200093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.979790 (E_RNA) where: Base-Base interactions energy: -305.785 where: short stacking energy: -90.852 Base-Backbone interact. energy: 0.651 local terms energy: -93.362277 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -22.026 flat angles C4'-P-C4' energy: -14.886 flat angles P-C4'-P energy: -11.238 tors. eta vs tors. theta energy: -21.109 Dist. restrs. and SS energy: 9.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -386.653495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.653495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.673568 (E_RNA) where: Base-Base interactions energy: -281.388 where: short stacking energy: -98.276 Base-Backbone interact. energy: -0.557 local terms energy: -116.729461 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -22.493 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -25.210 Dist. restrs. and SS energy: 12.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -469.405784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.405784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.575738 (E_RNA) where: Base-Base interactions energy: -356.152 where: short stacking energy: -113.694 Base-Backbone interact. energy: -0.270 local terms energy: -115.915939 where: bonds (distance) C4'-P energy: -29.091 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -19.069 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: -26.049 Dist. restrs. and SS energy: 2.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.763 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -458.035961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.035961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.460593 (E_RNA) where: Base-Base interactions energy: -346.649 where: short stacking energy: -114.566 Base-Backbone interact. energy: -0.392 local terms energy: -114.419367 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -27.182 flat angles P-C4'-P energy: -11.604 tors. eta vs tors. theta energy: -26.656 Dist. restrs. and SS energy: 3.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -458.142596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.142596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.176370 (E_RNA) where: Base-Base interactions energy: -345.593 where: short stacking energy: -123.836 Base-Backbone interact. energy: -0.721 local terms energy: -116.862354 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -33.014 flat angles C4'-P-C4' energy: -23.231 flat angles P-C4'-P energy: -9.799 tors. eta vs tors. theta energy: -27.708 Dist. restrs. and SS energy: 5.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -444.507504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.507504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.482995 (E_RNA) where: Base-Base interactions energy: -329.942 where: short stacking energy: -109.523 Base-Backbone interact. energy: -0.623 local terms energy: -120.918087 where: bonds (distance) C4'-P energy: -27.806 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -21.570 Dist. restrs. and SS energy: 6.975 (S_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: 9 Temperature: 1.100000 Total energy: -412.016242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.016242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.826385 (E_RNA) where: Base-Base interactions energy: -308.642 where: short stacking energy: -101.510 Base-Backbone interact. energy: -0.174 local terms energy: -110.010862 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -18.922 flat angles C4'-P-C4' energy: -26.476 flat angles P-C4'-P energy: -16.362 tors. eta vs tors. theta energy: -26.120 Dist. restrs. and SS energy: 6.810 (S_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: 9 Temperature: 1.150000 Total energy: -479.501138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.501138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.656004 (E_RNA) where: Base-Base interactions energy: -354.592 where: short stacking energy: -129.487 Base-Backbone interact. energy: -0.545 local terms energy: -130.518336 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -15.897 tors. eta vs tors. theta energy: -36.490 Dist. restrs. and SS energy: 6.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -431.614564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.614564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.338897 (E_RNA) where: Base-Base interactions energy: -316.027 where: short stacking energy: -98.585 Base-Backbone interact. energy: -0.005 local terms energy: -119.307315 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -24.733 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -29.371 Dist. restrs. and SS energy: 3.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -395.295240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.295240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.446202 (E_RNA) where: Base-Base interactions energy: -297.982 where: short stacking energy: -102.608 Base-Backbone interact. energy: -0.894 local terms energy: -103.569505 where: bonds (distance) C4'-P energy: -29.134 bonds (distance) P-C4' energy: -20.298 flat angles C4'-P-C4' energy: -19.374 flat angles P-C4'-P energy: -8.187 tors. eta vs tors. theta energy: -26.576 Dist. restrs. and SS energy: 7.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -402.080115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.080115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.791149 (E_RNA) where: Base-Base interactions energy: -282.107 where: short stacking energy: -97.972 Base-Backbone interact. energy: -1.255 local terms energy: -130.429363 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -31.746 flat angles C4'-P-C4' energy: -26.437 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: -32.068 Dist. restrs. and SS energy: 11.711 (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: 8 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -385.187735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.187735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.045957 (E_RNA) where: Base-Base interactions energy: -294.240 where: short stacking energy: -102.485 Base-Backbone interact. energy: -0.454 local terms energy: -102.351587 where: bonds (distance) C4'-P energy: -20.249 bonds (distance) P-C4' energy: -15.201 flat angles C4'-P-C4' energy: -23.158 flat angles P-C4'-P energy: -16.096 tors. eta vs tors. theta energy: -27.647 Dist. restrs. and SS energy: 11.858 (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: 6 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -479.100748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.100748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.280485 (E_RNA) where: Base-Base interactions energy: -357.307 where: short stacking energy: -118.214 Base-Backbone interact. energy: -0.880 local terms energy: -124.094336 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -28.521 flat angles C4'-P-C4' energy: -27.708 flat angles P-C4'-P energy: -15.298 tors. eta vs tors. theta energy: -27.898 Dist. restrs. and SS energy: 3.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -464.239228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.239228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.118405 (E_RNA) where: Base-Base interactions energy: -344.034 where: short stacking energy: -107.819 Base-Backbone interact. energy: -0.213 local terms energy: -123.871140 where: bonds (distance) C4'-P energy: -28.910 bonds (distance) P-C4' energy: -30.997 flat angles C4'-P-C4' energy: -22.477 flat angles P-C4'-P energy: -10.949 tors. eta vs tors. theta energy: -30.538 Dist. restrs. and SS energy: 3.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -468.484793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.484793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.571531 (E_RNA) where: Base-Base interactions energy: -343.568 where: short stacking energy: -117.496 Base-Backbone interact. energy: -0.005 local terms energy: -131.998532 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -29.848 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -31.100 Dist. restrs. and SS energy: 7.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -488.061131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.061131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.663450 (E_RNA) where: Base-Base interactions energy: -363.925 where: short stacking energy: -128.000 Base-Backbone interact. energy: 0.249 local terms energy: -133.987139 where: bonds (distance) C4'-P energy: -29.724 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -26.465 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -30.111 Dist. restrs. and SS energy: 9.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -510.773621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.773621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.957742 (E_RNA) where: Base-Base interactions energy: -369.999 where: short stacking energy: -132.498 Base-Backbone interact. energy: 0.432 local terms energy: -144.390468 where: bonds (distance) C4'-P energy: -30.713 bonds (distance) P-C4' energy: -33.050 flat angles C4'-P-C4' energy: -24.082 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -39.229 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: 6, replica: 1 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -446.217172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.217172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.057711 (E_RNA) where: Base-Base interactions energy: -333.425 where: short stacking energy: -121.012 Base-Backbone interact. energy: -0.282 local terms energy: -119.350359 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -17.734 flat angles P-C4'-P energy: -13.897 tors. eta vs tors. theta energy: -33.343 Dist. restrs. and SS energy: 6.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -427.237468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.237468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.546233 (E_RNA) where: Base-Base interactions energy: -314.713 where: short stacking energy: -110.554 Base-Backbone interact. energy: 0.017 local terms energy: -121.871040 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -23.045 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: -29.744 Dist. restrs. and SS energy: 9.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -365.414359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.414359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.370588 (E_RNA) where: Base-Base interactions energy: -275.852 where: short stacking energy: -92.149 Base-Backbone interact. energy: 3.144 local terms energy: -108.662716 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -20.143 flat angles C4'-P-C4' energy: -23.978 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: -24.943 Dist. restrs. and SS energy: 15.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -407.379409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.379409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.387326 (E_RNA) where: Base-Base interactions energy: -319.553 where: short stacking energy: -118.068 Base-Backbone interact. energy: -0.361 local terms energy: -98.473175 where: bonds (distance) C4'-P energy: -18.265 bonds (distance) P-C4' energy: -18.047 flat angles C4'-P-C4' energy: -21.744 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -23.968 Dist. restrs. and SS energy: 11.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -436.709781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.709781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.930779 (E_RNA) where: Base-Base interactions energy: -322.934 where: short stacking energy: -107.662 Base-Backbone interact. energy: 0.096 local terms energy: -123.092643 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -9.129 tors. eta vs tors. theta energy: -33.806 Dist. restrs. and SS energy: 9.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -479.250342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.250342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.758290 (E_RNA) where: Base-Base interactions energy: -357.150 where: short stacking energy: -120.456 Base-Backbone interact. energy: -0.295 local terms energy: -127.852327 where: bonds (distance) C4'-P energy: -27.438 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -12.822 tors. eta vs tors. theta energy: -31.590 Dist. restrs. and SS energy: 5.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -449.956728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.956728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.267142 (E_RNA) where: Base-Base interactions energy: -335.510 where: short stacking energy: -111.717 Base-Backbone interact. energy: -0.963 local terms energy: -120.794132 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -30.061 flat angles C4'-P-C4' energy: -23.540 flat angles P-C4'-P energy: -17.021 tors. eta vs tors. theta energy: -22.078 Dist. restrs. and SS energy: 7.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -481.339518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.339518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.114386 (E_RNA) where: Base-Base interactions energy: -372.216 where: short stacking energy: -129.510 Base-Backbone interact. energy: -0.393 local terms energy: -110.505966 where: bonds (distance) C4'-P energy: -19.445 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -19.418 flat angles P-C4'-P energy: -18.524 tors. eta vs tors. theta energy: -27.314 Dist. restrs. and SS energy: 1.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -498.455237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.455237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.836780 (E_RNA) where: Base-Base interactions energy: -366.526 where: short stacking energy: -133.771 Base-Backbone interact. energy: -0.529 local terms energy: -140.782145 where: bonds (distance) C4'-P energy: -31.183 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -16.362 tors. eta vs tors. theta energy: -37.225 Dist. restrs. and SS energy: 9.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -469.434500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.434500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.714811 (E_RNA) where: Base-Base interactions energy: -362.015 where: short stacking energy: -127.054 Base-Backbone interact. energy: -1.414 local terms energy: -112.286077 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -20.844 flat angles C4'-P-C4' energy: -25.113 flat angles P-C4'-P energy: -14.266 tors. eta vs tors. theta energy: -27.067 Dist. restrs. and SS energy: 6.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -437.254070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.254070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.488554 (E_RNA) where: Base-Base interactions energy: -320.898 where: short stacking energy: -100.291 Base-Backbone interact. energy: -0.300 local terms energy: -119.290444 where: bonds (distance) C4'-P energy: -18.514 bonds (distance) P-C4' energy: -29.605 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -13.825 tors. eta vs tors. theta energy: -29.232 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: 7, replica: 1 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -408.297997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.297997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.136231 (E_RNA) where: Base-Base interactions energy: -306.580 where: short stacking energy: -105.727 Base-Backbone interact. energy: -0.993 local terms energy: -112.611288 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -19.629 flat angles C4'-P-C4' energy: -25.642 flat angles P-C4'-P energy: -15.645 tors. eta vs tors. theta energy: -26.689 Dist. restrs. and SS energy: 11.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -399.404684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.404684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.624125 (E_RNA) where: Base-Base interactions energy: -295.503 where: short stacking energy: -96.309 Base-Backbone interact. energy: -0.658 local terms energy: -109.462706 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -20.775 flat angles C4'-P-C4' energy: -22.080 flat angles P-C4'-P energy: -11.186 tors. eta vs tors. theta energy: -31.013 Dist. restrs. and SS energy: 6.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -383.039346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.039346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.873601 (E_RNA) where: Base-Base interactions energy: -295.030 where: short stacking energy: -98.557 Base-Backbone interact. energy: -0.575 local terms energy: -100.269155 where: bonds (distance) C4'-P energy: -15.628 bonds (distance) P-C4' energy: -24.140 flat angles C4'-P-C4' energy: -24.677 flat angles P-C4'-P energy: -15.242 tors. eta vs tors. theta energy: -20.583 Dist. restrs. and SS energy: 12.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -449.049491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.049491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.086361 (E_RNA) where: Base-Base interactions energy: -325.693 where: short stacking energy: -111.903 Base-Backbone interact. energy: 1.521 local terms energy: -128.914425 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -23.981 flat angles P-C4'-P energy: -13.648 tors. eta vs tors. theta energy: -34.901 Dist. restrs. and SS energy: 4.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -479.603650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.603650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.694547 (E_RNA) where: Base-Base interactions energy: -357.614 where: short stacking energy: -112.510 Base-Backbone interact. energy: -0.263 local terms energy: -125.817179 where: bonds (distance) C4'-P energy: -29.091 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -21.768 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -28.465 Dist. restrs. and SS energy: 4.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -451.921948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.921948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.154578 (E_RNA) where: Base-Base interactions energy: -342.236 where: short stacking energy: -111.271 Base-Backbone interact. energy: -0.157 local terms energy: -115.760881 where: bonds (distance) C4'-P energy: -21.864 bonds (distance) P-C4' energy: -32.519 flat angles C4'-P-C4' energy: -21.256 flat angles P-C4'-P energy: -15.010 tors. eta vs tors. theta energy: -25.113 Dist. restrs. and SS energy: 6.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -498.894947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.894947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.872838 (E_RNA) where: Base-Base interactions energy: -374.255 where: short stacking energy: -135.858 Base-Backbone interact. energy: -0.054 local terms energy: -126.564228 where: bonds (distance) C4'-P energy: -26.374 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -20.099 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -36.745 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: 4, replica: 2 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -476.494849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.494849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.775562 (E_RNA) where: Base-Base interactions energy: -358.598 where: short stacking energy: -130.227 Base-Backbone interact. energy: 0.191 local terms energy: -122.367931 where: bonds (distance) C4'-P energy: -29.352 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -19.992 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -31.646 Dist. restrs. and SS energy: 4.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -453.893600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.893600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.289346 (E_RNA) where: Base-Base interactions energy: -327.246 where: short stacking energy: -114.570 Base-Backbone interact. energy: 0.597 local terms energy: -133.640616 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -16.298 tors. eta vs tors. theta energy: -31.868 Dist. restrs. and SS energy: 6.396 (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: 9 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -459.274532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.274532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.507497 (E_RNA) where: Base-Base interactions energy: -333.110 where: short stacking energy: -120.759 Base-Backbone interact. energy: -0.804 local terms energy: -128.593659 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -34.332 flat angles C4'-P-C4' energy: -19.642 flat angles P-C4'-P energy: -16.559 tors. eta vs tors. theta energy: -32.680 Dist. restrs. and SS energy: 3.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -418.613541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.613541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.304400 (E_RNA) where: Base-Base interactions energy: -306.832 where: short stacking energy: -108.936 Base-Backbone interact. energy: -1.037 local terms energy: -117.435454 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -32.590 flat angles C4'-P-C4' energy: -21.770 flat angles P-C4'-P energy: -5.893 tors. eta vs tors. theta energy: -33.562 Dist. restrs. and SS energy: 6.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -413.924215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.924215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.324225 (E_RNA) where: Base-Base interactions energy: -311.543 where: short stacking energy: -99.089 Base-Backbone interact. energy: -0.385 local terms energy: -109.396050 where: bonds (distance) C4'-P energy: -17.538 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -21.460 flat angles P-C4'-P energy: -16.099 tors. eta vs tors. theta energy: -29.294 Dist. restrs. and SS energy: 7.400 (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: 5 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -482.412591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.412591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.493538 (E_RNA) where: Base-Base interactions energy: -356.363 where: short stacking energy: -131.911 Base-Backbone interact. energy: 0.209 local terms energy: -130.339588 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -21.002 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -39.832 Dist. restrs. and SS energy: 4.081 (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: 4 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -379.681922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.681922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.155137 (E_RNA) where: Base-Base interactions energy: -278.138 where: short stacking energy: -105.662 Base-Backbone interact. energy: -1.016 local terms energy: -116.000933 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -28.786 flat angles P-C4'-P energy: -12.331 tors. eta vs tors. theta energy: -25.485 Dist. restrs. and SS energy: 15.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -476.641308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.641308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.400337 (E_RNA) where: Base-Base interactions energy: -360.431 where: short stacking energy: -111.510 Base-Backbone interact. energy: -0.774 local terms energy: -121.487508 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -19.745 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -29.853 Dist. restrs. and SS energy: 5.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -512.376187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.376187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.157543 (E_RNA) where: Base-Base interactions energy: -376.244 where: short stacking energy: -143.473 Base-Backbone interact. energy: -0.147 local terms energy: -140.766339 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -35.236 Dist. restrs. and SS energy: 4.781 (S_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: 13 Temperature: 1.000000 Total energy: -450.318563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.318563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.624280 (E_RNA) where: Base-Base interactions energy: -341.541 where: short stacking energy: -112.590 Base-Backbone interact. energy: -0.500 local terms energy: -113.582470 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -28.086 flat angles P-C4'-P energy: -12.743 tors. eta vs tors. theta energy: -24.203 Dist. restrs. and SS energy: 5.306 (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: 2 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -479.842364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.842364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.061676 (E_RNA) where: Base-Base interactions energy: -355.024 where: short stacking energy: -119.352 Base-Backbone interact. energy: -0.088 local terms energy: -128.949343 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -22.057 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -14.530 tors. eta vs tors. theta energy: -35.405 Dist. restrs. and SS energy: 4.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -446.033265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.033265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.869476 (E_RNA) where: Base-Base interactions energy: -340.393 where: short stacking energy: -105.258 Base-Backbone interact. energy: 0.433 local terms energy: -111.909598 where: bonds (distance) C4'-P energy: -17.600 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -21.480 flat angles P-C4'-P energy: -17.841 tors. eta vs tors. theta energy: -31.064 Dist. restrs. and SS energy: 5.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -467.223769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.223769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.592375 (E_RNA) where: Base-Base interactions energy: -326.781 where: short stacking energy: -121.662 Base-Backbone interact. energy: 2.733 local terms energy: -149.543871 where: bonds (distance) C4'-P energy: -29.618 bonds (distance) P-C4' energy: -34.542 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -38.305 Dist. restrs. and SS energy: 6.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -450.200913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.200913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.189145 (E_RNA) where: Base-Base interactions energy: -325.466 where: short stacking energy: -118.190 Base-Backbone interact. energy: -0.936 local terms energy: -127.786340 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -25.024 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -35.344 Dist. restrs. and SS energy: 3.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -505.670922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.670922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.857209 (E_RNA) where: Base-Base interactions energy: -373.331 where: short stacking energy: -137.510 Base-Backbone interact. energy: -0.022 local terms energy: -133.504727 where: bonds (distance) C4'-P energy: -24.025 bonds (distance) P-C4' energy: -28.782 flat angles C4'-P-C4' energy: -20.191 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -41.713 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -403.829059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.829059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.796811 (E_RNA) where: Base-Base interactions energy: -295.352 where: short stacking energy: -97.575 Base-Backbone interact. energy: 2.070 local terms energy: -118.514325 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -26.643 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -18.008 tors. eta vs tors. theta energy: -21.206 Dist. restrs. and SS energy: 7.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -380.331213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.331213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.180541 (E_RNA) where: Base-Base interactions energy: -283.138 where: short stacking energy: -103.973 Base-Backbone interact. energy: 3.044 local terms energy: -118.086537 where: bonds (distance) C4'-P energy: -15.181 bonds (distance) P-C4' energy: -31.839 flat angles C4'-P-C4' energy: -23.452 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: -30.369 Dist. restrs. and SS energy: 17.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -521.341686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.341686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.335582 (E_RNA) where: Base-Base interactions energy: -383.602 where: short stacking energy: -140.192 Base-Backbone interact. energy: 1.477 local terms energy: -144.211160 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -37.835 Dist. restrs. and SS energy: 4.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -483.021861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.021861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.157597 (E_RNA) where: Base-Base interactions energy: -362.809 where: short stacking energy: -112.919 Base-Backbone interact. energy: -0.346 local terms energy: -124.196686 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -18.078 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -30.937 Dist. restrs. and SS energy: 4.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -487.593572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.593572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.348473 (E_RNA) where: Base-Base interactions energy: -364.646 where: short stacking energy: -126.945 Base-Backbone interact. energy: -1.550 local terms energy: -129.152663 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -32.324 flat angles C4'-P-C4' energy: -26.373 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -34.789 Dist. restrs. and SS energy: 7.755 (S_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: 14 Temperature: 1.050000 Total energy: -466.469900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.469900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.865491 (E_RNA) where: Base-Base interactions energy: -356.972 where: short stacking energy: -119.968 Base-Backbone interact. energy: -0.744 local terms energy: -112.148989 where: bonds (distance) C4'-P energy: -18.439 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -22.896 flat angles P-C4'-P energy: -15.538 tors. eta vs tors. theta energy: -26.476 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: 5, replica: 8 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -460.319554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.319554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.833132 (E_RNA) where: Base-Base interactions energy: -346.806 where: short stacking energy: -119.863 Base-Backbone interact. energy: -0.328 local terms energy: -116.698758 where: bonds (distance) C4'-P energy: -19.731 bonds (distance) P-C4' energy: -30.897 flat angles C4'-P-C4' energy: -18.568 flat angles P-C4'-P energy: -12.707 tors. eta vs tors. theta energy: -34.797 Dist. restrs. and SS energy: 3.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -452.793118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.793118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.989983 (E_RNA) where: Base-Base interactions energy: -333.648 where: short stacking energy: -122.610 Base-Backbone interact. energy: -0.370 local terms energy: -124.971891 where: bonds (distance) C4'-P energy: -21.807 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -14.993 tors. eta vs tors. theta energy: -29.399 Dist. restrs. and SS energy: 6.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -493.982356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.982356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.463993 (E_RNA) where: Base-Base interactions energy: -379.312 where: short stacking energy: -133.159 Base-Backbone interact. energy: -0.073 local terms energy: -116.078339 where: bonds (distance) C4'-P energy: -9.780 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -23.886 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -35.514 Dist. restrs. and SS energy: 1.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -438.696463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.696463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.023069 (E_RNA) where: Base-Base interactions energy: -336.492 where: short stacking energy: -123.571 Base-Backbone interact. energy: 0.513 local terms energy: -109.044873 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -20.050 flat angles C4'-P-C4' energy: -20.132 flat angles P-C4'-P energy: -12.627 tors. eta vs tors. theta energy: -33.682 Dist. restrs. and SS energy: 6.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -407.882414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.882414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.609212 (E_RNA) where: Base-Base interactions energy: -303.463 where: short stacking energy: -96.145 Base-Backbone interact. energy: -0.226 local terms energy: -109.919845 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -16.535 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -12.114 tors. eta vs tors. theta energy: -30.442 Dist. restrs. and SS energy: 5.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -376.228670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.228670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.814699 (E_RNA) where: Base-Base interactions energy: -277.657 where: short stacking energy: -101.344 Base-Backbone interact. energy: -0.907 local terms energy: -116.702030 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -23.321 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -25.314 Dist. restrs. and SS energy: 18.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -528.463966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.463966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.259418 (E_RNA) where: Base-Base interactions energy: -386.563 where: short stacking energy: -130.550 Base-Backbone interact. energy: -0.651 local terms energy: -144.045148 where: bonds (distance) C4'-P energy: -28.561 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -26.350 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -38.386 Dist. restrs. and SS energy: 2.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -501.138013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.138013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.986535 (E_RNA) where: Base-Base interactions energy: -378.631 where: short stacking energy: -136.676 Base-Backbone interact. energy: -0.037 local terms energy: -128.319025 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -31.185 Dist. restrs. and SS energy: 5.849 (S_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: 15 Temperature: 1.000000 Total energy: -449.170424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.170424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.348142 (E_RNA) where: Base-Base interactions energy: -330.865 where: short stacking energy: -107.049 Base-Backbone interact. energy: -0.303 local terms energy: -127.180054 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -30.238 flat angles C4'-P-C4' energy: -26.307 flat angles P-C4'-P energy: -13.559 tors. eta vs tors. theta energy: -28.825 Dist. restrs. and SS energy: 9.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -468.625973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.625973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.480227 (E_RNA) where: Base-Base interactions energy: -350.275 where: short stacking energy: -112.666 Base-Backbone interact. energy: -1.170 local terms energy: -122.035421 where: bonds (distance) C4'-P energy: -21.203 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -30.114 Dist. restrs. and SS energy: 4.854 (S_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: 15 Temperature: 1.100000 Total energy: -432.794264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.794264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.721674 (E_RNA) where: Base-Base interactions energy: -324.035 where: short stacking energy: -108.632 Base-Backbone interact. energy: -0.660 local terms energy: -115.026162 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -20.973 flat angles P-C4'-P energy: -15.221 tors. eta vs tors. theta energy: -26.455 Dist. restrs. and SS energy: 6.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -481.100738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.100738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.964864 (E_RNA) where: Base-Base interactions energy: -362.112 where: short stacking energy: -128.318 Base-Backbone interact. energy: -0.212 local terms energy: -119.933787 where: bonds (distance) C4'-P energy: -11.548 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -16.375 tors. eta vs tors. theta energy: -37.573 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -455.974000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.974000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.007118 (E_RNA) where: Base-Base interactions energy: -344.787 where: short stacking energy: -110.044 Base-Backbone interact. energy: -1.933 local terms energy: -113.286502 where: bonds (distance) C4'-P energy: -15.601 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -24.730 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: -28.695 Dist. restrs. and SS energy: 4.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -417.180530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.180530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.719952 (E_RNA) where: Base-Base interactions energy: -312.159 where: short stacking energy: -106.460 Base-Backbone interact. energy: -0.293 local terms energy: -108.267545 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -17.810 flat angles P-C4'-P energy: -17.930 tors. eta vs tors. theta energy: -26.741 Dist. restrs. and SS energy: 3.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -422.410451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.410451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.289307 (E_RNA) where: Base-Base interactions energy: -325.247 where: short stacking energy: -113.524 Base-Backbone interact. energy: 0.072 local terms energy: -103.114234 where: bonds (distance) C4'-P energy: -18.091 bonds (distance) P-C4' energy: -28.169 flat angles C4'-P-C4' energy: -13.460 flat angles P-C4'-P energy: -9.978 tors. eta vs tors. theta energy: -33.417 Dist. restrs. and SS energy: 5.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -372.164103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.164103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.187387 (E_RNA) where: Base-Base interactions energy: -286.079 where: short stacking energy: -97.607 Base-Backbone interact. energy: 0.812 local terms energy: -99.919457 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -5.424 tors. eta vs tors. theta energy: -20.081 Dist. restrs. and SS energy: 13.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -511.621324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.621324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.951000 (E_RNA) where: Base-Base interactions energy: -381.188 where: short stacking energy: -128.613 Base-Backbone interact. energy: 2.669 local terms energy: -139.432143 where: bonds (distance) C4'-P energy: -30.428 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: -35.181 Dist. restrs. and SS energy: 6.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -512.521753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.521753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.677206 (E_RNA) where: Base-Base interactions energy: -379.545 where: short stacking energy: -131.363 Base-Backbone interact. energy: 3.073 local terms energy: -139.205123 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -38.534 Dist. restrs. and SS energy: 3.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -472.305872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.305872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.438933 (E_RNA) where: Base-Base interactions energy: -347.438 where: short stacking energy: -121.581 Base-Backbone interact. energy: -1.945 local terms energy: -131.056385 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -22.332 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -32.792 Dist. restrs. and SS energy: 8.133 (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: 16 Temperature: 1.050000 Total energy: -451.686964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.686964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.250758 (E_RNA) where: Base-Base interactions energy: -337.378 where: short stacking energy: -110.087 Base-Backbone interact. energy: -0.272 local terms energy: -120.047714 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -24.215 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -26.985 Dist. restrs. and SS energy: 5.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -512.799896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.799896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.106396 (E_RNA) where: Base-Base interactions energy: -369.578 where: short stacking energy: -130.668 Base-Backbone interact. energy: -0.057 local terms energy: -145.471420 where: bonds (distance) C4'-P energy: -30.763 bonds (distance) P-C4' energy: -31.823 flat angles C4'-P-C4' energy: -27.667 flat angles P-C4'-P energy: -15.855 tors. eta vs tors. theta energy: -39.362 Dist. restrs. and SS energy: 2.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -432.446195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.446195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.552379 (E_RNA) where: Base-Base interactions energy: -324.983 where: short stacking energy: -112.672 Base-Backbone interact. energy: 0.754 local terms energy: -114.323270 where: bonds (distance) C4'-P energy: -16.066 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -24.720 Dist. restrs. and SS energy: 6.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -461.283866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.283866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.727615 (E_RNA) where: Base-Base interactions energy: -334.157 where: short stacking energy: -125.806 Base-Backbone interact. energy: 0.415 local terms energy: -131.985731 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -32.612 Dist. restrs. and SS energy: 4.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -466.964320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.964320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.809832 (E_RNA) where: Base-Base interactions energy: -333.086 where: short stacking energy: -113.363 Base-Backbone interact. energy: -1.043 local terms energy: -137.680387 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -30.521 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -35.167 Dist. restrs. and SS energy: 4.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -417.557414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.557414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.290628 (E_RNA) where: Base-Base interactions energy: -316.552 where: short stacking energy: -109.064 Base-Backbone interact. energy: -0.340 local terms energy: -107.398200 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -21.437 flat angles C4'-P-C4' energy: -18.363 flat angles P-C4'-P energy: -11.284 tors. eta vs tors. theta energy: -30.713 Dist. restrs. and SS energy: 6.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -326.957358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.957358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.300848 (E_RNA) where: Base-Base interactions energy: -253.329 where: short stacking energy: -94.282 Base-Backbone interact. energy: 0.035 local terms energy: -101.843692 where: bonds (distance) C4'-P energy: -19.355 bonds (distance) P-C4' energy: -19.659 flat angles C4'-P-C4' energy: -25.191 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -18.988 Dist. restrs. and SS energy: 22.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.837 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -513.361750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.361750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.118702 (E_RNA) where: Base-Base interactions energy: -382.063 where: short stacking energy: -135.471 Base-Backbone interact. energy: 0.341 local terms energy: -137.397055 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -33.525 Dist. restrs. and SS energy: 5.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -509.865226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.865226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.150978 (E_RNA) where: Base-Base interactions energy: -376.777 where: short stacking energy: -136.489 Base-Backbone interact. energy: 1.916 local terms energy: -141.289306 where: bonds (distance) C4'-P energy: -30.427 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -14.874 tors. eta vs tors. theta energy: -37.121 Dist. restrs. and SS energy: 6.286 (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: 17 Temperature: 1.000000 Total energy: -462.960501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.960501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.456564 (E_RNA) where: Base-Base interactions energy: -339.813 where: short stacking energy: -129.767 Base-Backbone interact. energy: 1.363 local terms energy: -135.006948 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -28.288 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -35.497 Dist. restrs. and SS energy: 10.496 (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: 5 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -531.429510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.429510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.181711 (E_RNA) where: Base-Base interactions energy: -394.383 where: short stacking energy: -139.073 Base-Backbone interact. energy: -0.017 local terms energy: -138.996062 where: bonds (distance) C4'-P energy: -26.952 bonds (distance) P-C4' energy: -26.178 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: -38.160 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.214 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -446.241240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.241240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.371164 (E_RNA) where: Base-Base interactions energy: -341.415 where: short stacking energy: -115.610 Base-Backbone interact. energy: -0.307 local terms energy: -111.751059 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -20.272 flat angles C4'-P-C4' energy: -23.775 flat angles P-C4'-P energy: -15.744 tors. eta vs tors. theta energy: -24.927 Dist. restrs. and SS energy: 7.130 (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: 7 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -456.875571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.875571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.804241 (E_RNA) where: Base-Base interactions energy: -337.797 where: short stacking energy: -109.581 Base-Backbone interact. energy: -0.141 local terms energy: -123.865992 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -14.198 tors. eta vs tors. theta energy: -26.629 Dist. restrs. and SS energy: 4.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -406.915435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.915435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.075432 (E_RNA) where: Base-Base interactions energy: -300.949 where: short stacking energy: -101.954 Base-Backbone interact. energy: 0.358 local terms energy: -117.484526 where: bonds (distance) C4'-P energy: -22.006 bonds (distance) P-C4' energy: -30.295 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -11.576 tors. eta vs tors. theta energy: -23.912 Dist. restrs. and SS energy: 11.160 (S_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: 17 Temperature: 1.250000 Total energy: -447.819000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.819000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.019378 (E_RNA) where: Base-Base interactions energy: -332.646 where: short stacking energy: -118.462 Base-Backbone interact. energy: 2.569 local terms energy: -124.942598 where: bonds (distance) C4'-P energy: -11.675 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -33.345 Dist. restrs. and SS energy: 7.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -433.796410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.796410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.069298 (E_RNA) where: Base-Base interactions energy: -336.671 where: short stacking energy: -117.981 Base-Backbone interact. energy: 0.843 local terms energy: -104.241153 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -16.056 flat angles P-C4'-P energy: -12.529 tors. eta vs tors. theta energy: -27.233 Dist. restrs. and SS energy: 6.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -329.988521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.988521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.376472 (E_RNA) where: Base-Base interactions energy: -264.255 where: short stacking energy: -81.128 Base-Backbone interact. energy: 2.496 local terms energy: -82.617244 where: bonds (distance) C4'-P energy: -15.330 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -22.270 flat angles P-C4'-P energy: -3.024 tors. eta vs tors. theta energy: -15.917 Dist. restrs. and SS energy: 14.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -510.296431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.296431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.001848 (E_RNA) where: Base-Base interactions energy: -373.695 where: short stacking energy: -133.953 Base-Backbone interact. energy: 0.036 local terms energy: -142.342765 where: bonds (distance) C4'-P energy: -31.199 bonds (distance) P-C4' energy: -29.526 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -32.320 Dist. restrs. and SS energy: 5.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -508.006517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.006517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.273284 (E_RNA) where: Base-Base interactions energy: -369.784 where: short stacking energy: -130.511 Base-Backbone interact. energy: 1.184 local terms energy: -142.674010 where: bonds (distance) C4'-P energy: -28.956 bonds (distance) P-C4' energy: -29.056 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -36.798 Dist. restrs. and SS energy: 3.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -538.084537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.084537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.347934 (E_RNA) where: Base-Base interactions energy: -399.065 where: short stacking energy: -144.473 Base-Backbone interact. energy: 0.699 local terms energy: -140.982014 where: bonds (distance) C4'-P energy: -20.305 bonds (distance) P-C4' energy: -29.733 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -39.262 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -464.846334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.846334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.695920 (E_RNA) where: Base-Base interactions energy: -334.419 where: short stacking energy: -128.609 Base-Backbone interact. energy: -0.187 local terms energy: -140.089737 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -27.321 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -35.053 Dist. restrs. and SS energy: 9.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -455.119356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.119356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.180321 (E_RNA) where: Base-Base interactions energy: -347.344 where: short stacking energy: -120.324 Base-Backbone interact. energy: -0.069 local terms energy: -112.767552 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -18.073 flat angles C4'-P-C4' energy: -25.314 flat angles P-C4'-P energy: -17.049 tors. eta vs tors. theta energy: -29.408 Dist. restrs. and SS energy: 5.061 (S_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: 18 Temperature: 1.150000 Total energy: -421.144937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.144937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.002345 (E_RNA) where: Base-Base interactions energy: -326.190 where: short stacking energy: -106.192 Base-Backbone interact. energy: -0.303 local terms energy: -100.509655 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -12.739 flat angles C4'-P-C4' energy: -13.826 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -24.150 Dist. restrs. and SS energy: 5.857 (S_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: 18 Temperature: 1.200000 Total energy: -452.134619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.134619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.902359 (E_RNA) where: Base-Base interactions energy: -336.308 where: short stacking energy: -120.043 Base-Backbone interact. energy: -0.510 local terms energy: -118.084913 where: bonds (distance) C4'-P energy: -18.672 bonds (distance) P-C4' energy: -32.201 flat angles C4'-P-C4' energy: -21.347 flat angles P-C4'-P energy: -17.319 tors. eta vs tors. theta energy: -28.546 Dist. restrs. and SS energy: 2.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -392.753940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.753940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.742816 (E_RNA) where: Base-Base interactions energy: -306.141 where: short stacking energy: -105.244 Base-Backbone interact. energy: 1.774 local terms energy: -99.375687 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -20.565 flat angles C4'-P-C4' energy: -19.762 flat angles P-C4'-P energy: -5.136 tors. eta vs tors. theta energy: -25.831 Dist. restrs. and SS energy: 10.989 (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: 4 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -343.508996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.508996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.420323 (E_RNA) where: Base-Base interactions energy: -246.233 where: short stacking energy: -86.688 Base-Backbone interact. energy: -1.059 local terms energy: -115.944594 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -26.643 flat angles P-C4'-P energy: -11.844 tors. eta vs tors. theta energy: -25.487 Dist. restrs. and SS energy: 18.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.816 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -382.188836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.188836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.355173 (E_RNA) where: Base-Base interactions energy: -287.936 where: short stacking energy: -102.739 Base-Backbone interact. energy: -2.345 local terms energy: -103.074230 where: bonds (distance) C4'-P energy: -17.177 bonds (distance) P-C4' energy: -29.190 flat angles C4'-P-C4' energy: -11.751 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -28.151 Dist. restrs. and SS energy: 11.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -502.821772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.821772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.992447 (E_RNA) where: Base-Base interactions energy: -373.809 where: short stacking energy: -132.756 Base-Backbone interact. energy: -0.112 local terms energy: -136.071438 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -26.406 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -34.182 Dist. restrs. and SS energy: 7.171 (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: 19 Temperature: 0.950000 Total energy: -550.172361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.172361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.517765 (E_RNA) where: Base-Base interactions energy: -395.543 where: short stacking energy: -141.848 Base-Backbone interact. energy: -0.599 local terms energy: -154.375531 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -32.013 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -42.225 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: 3, replica: 10 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -491.991426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.991426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.085471 (E_RNA) where: Base-Base interactions energy: -359.812 where: short stacking energy: -129.401 Base-Backbone interact. energy: -0.435 local terms energy: -137.837865 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -16.253 tors. eta vs tors. theta energy: -35.800 Dist. restrs. and SS energy: 6.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -474.509769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.509769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.443675 (E_RNA) where: Base-Base interactions energy: -349.690 where: short stacking energy: -122.349 Base-Backbone interact. energy: -0.886 local terms energy: -128.867918 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -32.883 Dist. restrs. and SS energy: 4.934 (S_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: 19 Temperature: 1.100000 Total energy: -456.827977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.827977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.056596 (E_RNA) where: Base-Base interactions energy: -344.515 where: short stacking energy: -130.014 Base-Backbone interact. energy: 0.309 local terms energy: -119.850490 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -25.977 flat angles P-C4'-P energy: -14.385 tors. eta vs tors. theta energy: -30.784 Dist. restrs. and SS energy: 7.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -477.088737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.088737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.994544 (E_RNA) where: Base-Base interactions energy: -368.421 where: short stacking energy: -128.421 Base-Backbone interact. energy: 0.052 local terms energy: -110.625166 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -29.711 flat angles C4'-P-C4' energy: -24.263 flat angles P-C4'-P energy: -5.184 tors. eta vs tors. theta energy: -30.392 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: 7, replica: 6 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -392.299159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.299159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.255800 (E_RNA) where: Base-Base interactions energy: -288.781 where: short stacking energy: -91.509 Base-Backbone interact. energy: -0.262 local terms energy: -110.212563 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -25.201 flat angles P-C4'-P energy: -11.010 tors. eta vs tors. theta energy: -23.200 Dist. restrs. and SS energy: 6.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -420.320994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.320994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.323588 (E_RNA) where: Base-Base interactions energy: -329.933 where: short stacking energy: -108.731 Base-Backbone interact. energy: -0.327 local terms energy: -99.063816 where: bonds (distance) C4'-P energy: -12.887 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -25.721 flat angles P-C4'-P energy: -5.840 tors. eta vs tors. theta energy: -26.509 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: 9, replica: 4 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -342.986434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.986434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.774277 (E_RNA) where: Base-Base interactions energy: -266.394 where: short stacking energy: -91.229 Base-Backbone interact. energy: 2.538 local terms energy: -96.918752 where: bonds (distance) C4'-P energy: -17.676 bonds (distance) P-C4' energy: -29.296 flat angles C4'-P-C4' energy: -19.271 flat angles P-C4'-P energy: -9.060 tors. eta vs tors. theta energy: -21.616 Dist. restrs. and SS energy: 17.788 (S_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: 19 Temperature: 1.350000 Total energy: -392.434445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.434445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.025873 (E_RNA) where: Base-Base interactions energy: -303.275 where: short stacking energy: -107.488 Base-Backbone interact. energy: 0.533 local terms energy: -104.283354 where: bonds (distance) C4'-P energy: -16.426 bonds (distance) P-C4' energy: -24.498 flat angles C4'-P-C4' energy: -19.528 flat angles P-C4'-P energy: -14.198 tors. eta vs tors. theta energy: -29.633 Dist. restrs. and SS energy: 14.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -559.355723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.355723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.302183 (E_RNA) where: Base-Base interactions energy: -414.064 where: short stacking energy: -147.770 Base-Backbone interact. energy: 0.247 local terms energy: -146.485518 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -14.833 tors. eta vs tors. theta energy: -43.005 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: 2, replica: 2 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -509.150972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.150972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.878509 (E_RNA) where: Base-Base interactions energy: -386.692 where: short stacking energy: -135.717 Base-Backbone interact. energy: 1.171 local terms energy: -133.357700 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -31.995 flat angles C4'-P-C4' energy: -27.825 flat angles P-C4'-P energy: -15.220 tors. eta vs tors. theta energy: -34.584 Dist. restrs. and SS energy: 9.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -493.141278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.141278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.203386 (E_RNA) where: Base-Base interactions energy: -362.638 where: short stacking energy: -121.475 Base-Backbone interact. energy: 1.393 local terms energy: -135.958233 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -28.398 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -31.608 Dist. restrs. and SS energy: 4.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -496.824902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.824902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.108359 (E_RNA) where: Base-Base interactions energy: -368.638 where: short stacking energy: -135.304 Base-Backbone interact. energy: -0.540 local terms energy: -133.930686 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -30.632 flat angles C4'-P-C4' energy: -25.583 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -38.208 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: 5, replica: 1 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -464.933656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.933656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.168872 (E_RNA) where: Base-Base interactions energy: -362.943 where: short stacking energy: -125.248 Base-Backbone interact. energy: 0.217 local terms energy: -106.442266 where: bonds (distance) C4'-P energy: -20.904 bonds (distance) P-C4' energy: -22.789 flat angles C4'-P-C4' energy: -16.676 flat angles P-C4'-P energy: -16.451 tors. eta vs tors. theta energy: -29.622 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: 6, replica: 8 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -450.332557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.332557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.563004 (E_RNA) where: Base-Base interactions energy: -338.404 where: short stacking energy: -137.935 Base-Backbone interact. energy: 5.256 local terms energy: -130.415178 where: bonds (distance) C4'-P energy: -23.955 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -22.971 flat angles P-C4'-P energy: -15.192 tors. eta vs tors. theta energy: -39.494 Dist. restrs. and SS energy: 13.230 (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: 6 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -409.861558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.861558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.394424 (E_RNA) where: Base-Base interactions energy: -310.323 where: short stacking energy: -103.901 Base-Backbone interact. energy: 1.280 local terms energy: -116.351484 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -24.112 flat angles P-C4'-P energy: -19.496 tors. eta vs tors. theta energy: -23.306 Dist. restrs. and SS energy: 15.533 (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: 3 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -398.895898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.895898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.194904 (E_RNA) where: Base-Base interactions energy: -311.686 where: short stacking energy: -107.418 Base-Backbone interact. energy: -0.399 local terms energy: -97.109780 where: bonds (distance) C4'-P energy: -15.848 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -20.744 flat angles P-C4'-P energy: -11.108 tors. eta vs tors. theta energy: -22.075 Dist. restrs. and SS energy: 10.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -438.411958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.411958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.529120 (E_RNA) where: Base-Base interactions energy: -333.512 where: short stacking energy: -115.410 Base-Backbone interact. energy: 0.802 local terms energy: -114.818880 where: bonds (distance) C4'-P energy: -21.317 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -25.189 flat angles P-C4'-P energy: -14.671 tors. eta vs tors. theta energy: -27.691 Dist. restrs. and SS energy: 9.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -345.561209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.561209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.281151 (E_RNA) where: Base-Base interactions energy: -264.532 where: short stacking energy: -102.213 Base-Backbone interact. energy: -0.331 local terms energy: -96.417759 where: bonds (distance) C4'-P energy: -17.706 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -12.768 flat angles P-C4'-P energy: -14.523 tors. eta vs tors. theta energy: -23.902 Dist. restrs. and SS energy: 15.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -551.959108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.959108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.936795 (E_RNA) where: Base-Base interactions energy: -406.412 where: short stacking energy: -150.322 Base-Backbone interact. energy: -0.009 local terms energy: -146.515306 where: bonds (distance) C4'-P energy: -29.421 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -40.255 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -497.638710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.638710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.690755 (E_RNA) where: Base-Base interactions energy: -360.571 where: short stacking energy: -128.934 Base-Backbone interact. energy: -0.471 local terms energy: -142.649075 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -33.908 Dist. restrs. and SS energy: 6.052 (S_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: 21 Temperature: 1.000000 Total energy: -491.548868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.548868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.422634 (E_RNA) where: Base-Base interactions energy: -374.739 where: short stacking energy: -129.443 Base-Backbone interact. energy: -0.956 local terms energy: -123.727778 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -25.506 flat angles P-C4'-P energy: -15.093 tors. eta vs tors. theta energy: -32.394 Dist. restrs. and SS energy: 7.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -484.113827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.113827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.115893 (E_RNA) where: Base-Base interactions energy: -361.877 where: short stacking energy: -136.553 Base-Backbone interact. energy: -0.637 local terms energy: -128.602639 where: bonds (distance) C4'-P energy: -23.264 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -24.567 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -34.028 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: 5, replica: 1 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -465.003950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.003950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.662233 (E_RNA) where: Base-Base interactions energy: -352.556 where: short stacking energy: -125.951 Base-Backbone interact. energy: 2.057 local terms energy: -122.163142 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -19.909 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -28.619 Dist. restrs. and SS energy: 7.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -450.120719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.120719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.193630 (E_RNA) where: Base-Base interactions energy: -337.062 where: short stacking energy: -119.055 Base-Backbone interact. energy: 1.517 local terms energy: -119.648832 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -22.795 flat angles C4'-P-C4' energy: -20.872 flat angles P-C4'-P energy: -18.214 tors. eta vs tors. theta energy: -32.649 Dist. restrs. and SS energy: 5.073 (S_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: 21 Temperature: 1.200000 Total energy: -384.378125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.378125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.990141 (E_RNA) where: Base-Base interactions energy: -301.502 where: short stacking energy: -98.172 Base-Backbone interact. energy: -0.829 local terms energy: -91.658535 where: bonds (distance) C4'-P energy: -20.937 bonds (distance) P-C4' energy: -16.694 flat angles C4'-P-C4' energy: -16.829 flat angles P-C4'-P energy: -12.726 tors. eta vs tors. theta energy: -24.473 Dist. restrs. and SS energy: 9.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -409.243669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.243669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.236092 (E_RNA) where: Base-Base interactions energy: -313.737 where: short stacking energy: -103.540 Base-Backbone interact. energy: -1.033 local terms energy: -102.466546 where: bonds (distance) C4'-P energy: -11.180 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -21.013 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -24.134 Dist. restrs. and SS energy: 7.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -384.028982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.028982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.161645 (E_RNA) where: Base-Base interactions energy: -281.719 where: short stacking energy: -101.356 Base-Backbone interact. energy: -0.379 local terms energy: -114.063994 where: bonds (distance) C4'-P energy: -20.449 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -21.759 flat angles P-C4'-P energy: -11.588 tors. eta vs tors. theta energy: -31.776 Dist. restrs. and SS energy: 12.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -381.513987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.513987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.861100 (E_RNA) where: Base-Base interactions energy: -280.004 where: short stacking energy: -96.124 Base-Backbone interact. energy: -0.077 local terms energy: -111.471286 where: bonds (distance) C4'-P energy: -24.481 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -16.874 flat angles P-C4'-P energy: -18.524 tors. eta vs tors. theta energy: -25.430 Dist. restrs. and SS energy: 9.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -558.948540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.948540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.635651 (E_RNA) where: Base-Base interactions energy: -412.477 where: short stacking energy: -144.630 Base-Backbone interact. energy: -0.041 local terms energy: -147.118183 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -30.263 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -42.797 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -498.805441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.805441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.320186 (E_RNA) where: Base-Base interactions energy: -368.808 where: short stacking energy: -125.345 Base-Backbone interact. energy: -0.270 local terms energy: -139.242213 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -30.221 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -33.345 Dist. restrs. and SS energy: 9.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -509.175984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.175984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.979748 (E_RNA) where: Base-Base interactions energy: -382.987 where: short stacking energy: -143.571 Base-Backbone interact. energy: -0.406 local terms energy: -131.587321 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -24.698 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -38.757 Dist. restrs. and SS energy: 5.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -484.618166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.618166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.650734 (E_RNA) where: Base-Base interactions energy: -344.515 where: short stacking energy: -117.919 Base-Backbone interact. energy: -0.023 local terms energy: -145.113505 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -32.658 flat angles C4'-P-C4' energy: -34.259 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -33.411 Dist. restrs. and SS energy: 5.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -458.927633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.927633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.486264 (E_RNA) where: Base-Base interactions energy: -341.180 where: short stacking energy: -119.404 Base-Backbone interact. energy: -0.604 local terms energy: -122.702431 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -24.310 flat angles P-C4'-P energy: -13.751 tors. eta vs tors. theta energy: -33.326 Dist. restrs. and SS energy: 5.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -469.092849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.092849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.353209 (E_RNA) where: Base-Base interactions energy: -348.839 where: short stacking energy: -122.306 Base-Backbone interact. energy: 0.177 local terms energy: -126.691689 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -16.615 tors. eta vs tors. theta energy: -29.974 Dist. restrs. and SS energy: 6.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -459.189527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.189527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.076711 (E_RNA) where: Base-Base interactions energy: -330.009 where: short stacking energy: -114.725 Base-Backbone interact. energy: 0.508 local terms energy: -138.575000 where: bonds (distance) C4'-P energy: -30.059 bonds (distance) P-C4' energy: -31.000 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -27.819 Dist. restrs. and SS energy: 8.887 (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: 6 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -376.914514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.914514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.524608 (E_RNA) where: Base-Base interactions energy: -285.283 where: short stacking energy: -79.929 Base-Backbone interact. energy: 1.371 local terms energy: -102.612305 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -22.416 flat angles P-C4'-P energy: -12.676 tors. eta vs tors. theta energy: -19.545 Dist. restrs. and SS energy: 9.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -397.435985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.435985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.134925 (E_RNA) where: Base-Base interactions energy: -287.285 where: short stacking energy: -108.326 Base-Backbone interact. energy: -0.963 local terms energy: -122.886960 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -29.075 flat angles C4'-P-C4' energy: -27.222 flat angles P-C4'-P energy: -10.246 tors. eta vs tors. theta energy: -26.707 Dist. restrs. and SS energy: 13.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -378.379340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.379340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.022719 (E_RNA) where: Base-Base interactions energy: -287.807 where: short stacking energy: -98.028 Base-Backbone interact. energy: -0.537 local terms energy: -105.678753 where: bonds (distance) C4'-P energy: -19.143 bonds (distance) P-C4' energy: -30.585 flat angles C4'-P-C4' energy: -27.225 flat angles P-C4'-P energy: -5.673 tors. eta vs tors. theta energy: -23.053 Dist. restrs. and SS energy: 15.643 (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: 5 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -560.327489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.327489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.032649 (E_RNA) where: Base-Base interactions energy: -411.625 where: short stacking energy: -145.771 Base-Backbone interact. energy: 1.344 local terms energy: -150.751251 where: bonds (distance) C4'-P energy: -31.480 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -26.314 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -39.991 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: 2, replica: 10 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -514.132228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.132228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.467779 (E_RNA) where: Base-Base interactions energy: -376.667 where: short stacking energy: -142.896 Base-Backbone interact. energy: -0.267 local terms energy: -145.533529 where: bonds (distance) C4'-P energy: -30.533 bonds (distance) P-C4' energy: -30.181 flat angles C4'-P-C4' energy: -24.273 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -36.958 Dist. restrs. and SS energy: 8.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -479.519280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.519280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.851005 (E_RNA) where: Base-Base interactions energy: -357.270 where: short stacking energy: -127.853 Base-Backbone interact. energy: -0.228 local terms energy: -129.352412 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -32.204 Dist. restrs. and SS energy: 7.332 (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: 8 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -466.892717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.892717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.813299 (E_RNA) where: Base-Base interactions energy: -350.656 where: short stacking energy: -132.741 Base-Backbone interact. energy: -0.898 local terms energy: -129.259204 where: bonds (distance) C4'-P energy: -20.507 bonds (distance) P-C4' energy: -22.153 flat angles C4'-P-C4' energy: -25.089 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -38.762 Dist. restrs. and SS energy: 13.921 (S_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: 23 Temperature: 1.100000 Total energy: -466.579189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.579189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.262285 (E_RNA) where: Base-Base interactions energy: -334.112 where: short stacking energy: -119.321 Base-Backbone interact. energy: -0.106 local terms energy: -137.044332 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -33.829 flat angles C4'-P-C4' energy: -25.560 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -31.801 Dist. restrs. and SS energy: 4.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -462.862073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.862073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.248297 (E_RNA) where: Base-Base interactions energy: -359.339 where: short stacking energy: -120.283 Base-Backbone interact. energy: -0.403 local terms energy: -107.506893 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -26.695 flat angles P-C4'-P energy: -4.913 tors. eta vs tors. theta energy: -28.621 Dist. restrs. and SS energy: 4.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -445.936943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.936943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.819735 (E_RNA) where: Base-Base interactions energy: -330.530 where: short stacking energy: -114.806 Base-Backbone interact. energy: -0.661 local terms energy: -120.628908 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -23.150 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -16.418 tors. eta vs tors. theta energy: -27.256 Dist. restrs. and SS energy: 5.883 (S_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: 23 Temperature: 1.250000 Total energy: -453.725471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.725471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.568170 (E_RNA) where: Base-Base interactions energy: -349.056 where: short stacking energy: -128.810 Base-Backbone interact. energy: 2.724 local terms energy: -112.526727 where: bonds (distance) C4'-P energy: -19.317 bonds (distance) P-C4' energy: -18.441 flat angles C4'-P-C4' energy: -23.088 flat angles P-C4'-P energy: -16.466 tors. eta vs tors. theta energy: -35.214 Dist. restrs. and SS energy: 4.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -354.108765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.108765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.896607 (E_RNA) where: Base-Base interactions energy: -269.359 where: short stacking energy: -87.975 Base-Backbone interact. energy: -1.132 local terms energy: -93.406110 where: bonds (distance) C4'-P energy: -23.264 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -17.571 flat angles P-C4'-P energy: -6.379 tors. eta vs tors. theta energy: -21.352 Dist. restrs. and SS energy: 9.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -377.524635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.524635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.283402 (E_RNA) where: Base-Base interactions energy: -290.670 where: short stacking energy: -97.574 Base-Backbone interact. energy: -0.917 local terms energy: -97.696390 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -15.633 flat angles C4'-P-C4' energy: -20.780 flat angles P-C4'-P energy: -11.874 tors. eta vs tors. theta energy: -26.719 Dist. restrs. and SS energy: 11.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -557.656549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.656549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.713572 (E_RNA) where: Base-Base interactions energy: -412.024 where: short stacking energy: -147.735 Base-Backbone interact. energy: -0.018 local terms energy: -146.672010 where: bonds (distance) C4'-P energy: -28.915 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -25.949 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -41.970 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -513.842207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.842207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.351240 (E_RNA) where: Base-Base interactions energy: -374.310 where: short stacking energy: -140.905 Base-Backbone interact. energy: -0.117 local terms energy: -147.924054 where: bonds (distance) C4'-P energy: -29.900 bonds (distance) P-C4' energy: -33.573 flat angles C4'-P-C4' energy: -26.248 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -35.294 Dist. restrs. and SS energy: 8.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -545.102581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.102581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.321932 (E_RNA) where: Base-Base interactions energy: -397.800 where: short stacking energy: -146.260 Base-Backbone interact. energy: -0.049 local terms energy: -149.473196 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -41.027 Dist. restrs. and SS energy: 2.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -477.604517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.604517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.514905 (E_RNA) where: Base-Base interactions energy: -350.781 where: short stacking energy: -113.520 Base-Backbone interact. energy: -0.205 local terms energy: -127.528899 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -26.971 flat angles P-C4'-P energy: -18.762 tors. eta vs tors. theta energy: -32.722 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -468.416680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.416680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.010317 (E_RNA) where: Base-Base interactions energy: -360.796 where: short stacking energy: -125.023 Base-Backbone interact. energy: -0.169 local terms energy: -113.045180 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -7.897 tors. eta vs tors. theta energy: -25.349 Dist. restrs. and SS energy: 5.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -463.700148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.700148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.236951 (E_RNA) where: Base-Base interactions energy: -334.778 where: short stacking energy: -117.063 Base-Backbone interact. energy: 0.150 local terms energy: -134.608592 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -25.544 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -32.257 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: 7, replica: 4 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -479.409407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.409407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.081947 (E_RNA) where: Base-Base interactions energy: -353.175 where: short stacking energy: -126.540 Base-Backbone interact. energy: -0.620 local terms energy: -130.073653 where: bonds (distance) C4'-P energy: -23.959 bonds (distance) P-C4' energy: -29.156 flat angles C4'-P-C4' energy: -26.544 flat angles P-C4'-P energy: -15.451 tors. eta vs tors. theta energy: -34.964 Dist. restrs. and SS energy: 3.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.787 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -452.800092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.800092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.853651 (E_RNA) where: Base-Base interactions energy: -344.590 where: short stacking energy: -121.988 Base-Backbone interact. energy: 1.144 local terms energy: -115.407319 where: bonds (distance) C4'-P energy: -23.161 bonds (distance) P-C4' energy: -30.566 flat angles C4'-P-C4' energy: -23.902 flat angles P-C4'-P energy: -8.768 tors. eta vs tors. theta energy: -29.011 Dist. restrs. and SS energy: 6.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -368.312730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.312730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.445129 (E_RNA) where: Base-Base interactions energy: -287.905 where: short stacking energy: -92.663 Base-Backbone interact. energy: 2.153 local terms energy: -88.693511 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -21.644 flat angles P-C4'-P energy: -3.882 tors. eta vs tors. theta energy: -17.252 Dist. restrs. and SS energy: 6.132 (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: 6 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -346.915126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.915126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.661536 (E_RNA) where: Base-Base interactions energy: -268.838 where: short stacking energy: -95.439 Base-Backbone interact. energy: -0.533 local terms energy: -90.290595 where: bonds (distance) C4'-P energy: -18.009 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -16.284 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: -18.681 Dist. restrs. and SS energy: 12.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -561.937624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.937624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.178086 (E_RNA) where: Base-Base interactions energy: -413.431 where: short stacking energy: -156.360 Base-Backbone interact. energy: -0.713 local terms energy: -148.033258 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -31.058 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -42.087 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: 8 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -542.601732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.601732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.814563 (E_RNA) where: Base-Base interactions energy: -395.096 where: short stacking energy: -140.384 Base-Backbone interact. energy: -0.838 local terms energy: -148.880461 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -27.320 tors. eta vs tors. theta energy: -37.805 Dist. restrs. and SS energy: 2.213 (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: 25 Temperature: 1.000000 Total energy: -505.191873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.191873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.269502 (E_RNA) where: Base-Base interactions energy: -370.022 where: short stacking energy: -131.385 Base-Backbone interact. energy: -0.523 local terms energy: -140.724731 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -36.034 Dist. restrs. and SS energy: 6.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -466.986816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.986816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.286559 (E_RNA) where: Base-Base interactions energy: -352.707 where: short stacking energy: -124.578 Base-Backbone interact. energy: 4.513 local terms energy: -123.093352 where: bonds (distance) C4'-P energy: -27.061 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -21.094 flat angles P-C4'-P energy: -16.764 tors. eta vs tors. theta energy: -30.638 Dist. restrs. and SS energy: 4.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -473.637089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.637089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.283866 (E_RNA) where: Base-Base interactions energy: -344.348 where: short stacking energy: -118.085 Base-Backbone interact. energy: 3.396 local terms energy: -136.332057 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -31.029 flat angles C4'-P-C4' energy: -26.973 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -31.447 Dist. restrs. and SS energy: 3.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -471.534364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.534364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.500647 (E_RNA) where: Base-Base interactions energy: -353.892 where: short stacking energy: -132.794 Base-Backbone interact. energy: -0.789 local terms energy: -126.819741 where: bonds (distance) C4'-P energy: -27.611 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -20.941 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -32.197 Dist. restrs. and SS energy: 9.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -439.915381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.915381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.075058 (E_RNA) where: Base-Base interactions energy: -324.737 where: short stacking energy: -118.170 Base-Backbone interact. energy: -0.312 local terms energy: -121.026520 where: bonds (distance) C4'-P energy: -20.531 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -23.989 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -28.504 Dist. restrs. and SS energy: 6.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -456.649673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.649673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.165936 (E_RNA) where: Base-Base interactions energy: -334.033 where: short stacking energy: -115.214 Base-Backbone interact. energy: -0.992 local terms energy: -126.141815 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -25.160 flat angles P-C4'-P energy: -14.778 tors. eta vs tors. theta energy: -33.796 Dist. restrs. and SS energy: 4.516 (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: 3 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -361.603516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.603516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.240589 (E_RNA) where: Base-Base interactions energy: -267.029 where: short stacking energy: -95.170 Base-Backbone interact. energy: 2.155 local terms energy: -108.365967 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -25.710 flat angles P-C4'-P energy: -8.972 tors. eta vs tors. theta energy: -21.929 Dist. restrs. and SS energy: 11.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -340.494449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.494449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.459514 (E_RNA) where: Base-Base interactions energy: -255.985 where: short stacking energy: -90.596 Base-Backbone interact. energy: 0.275 local terms energy: -102.749232 where: bonds (distance) C4'-P energy: -19.986 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -21.072 flat angles P-C4'-P energy: -14.345 tors. eta vs tors. theta energy: -20.678 Dist. restrs. and SS energy: 17.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -571.714650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.714650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.249048 (E_RNA) where: Base-Base interactions energy: -421.145 where: short stacking energy: -157.301 Base-Backbone interact. energy: -0.052 local terms energy: -151.051517 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -46.932 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -547.685797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.685797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.716865 (E_RNA) where: Base-Base interactions energy: -404.460 where: short stacking energy: -142.622 Base-Backbone interact. energy: 0.586 local terms energy: -144.843407 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -39.251 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: 3, replica: 10 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -523.186053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.186053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.923033 (E_RNA) where: Base-Base interactions energy: -389.193 where: short stacking energy: -141.358 Base-Backbone interact. energy: -0.204 local terms energy: -139.526158 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -30.263 flat angles C4'-P-C4' energy: -21.603 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -36.320 Dist. restrs. and SS energy: 5.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -476.499652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.499652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.985343 (E_RNA) where: Base-Base interactions energy: -353.032 where: short stacking energy: -122.406 Base-Backbone interact. energy: 0.064 local terms energy: -128.017556 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -28.766 Dist. restrs. and SS energy: 4.486 (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: 26 Temperature: 1.100000 Total energy: -488.589577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.589577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.991880 (E_RNA) where: Base-Base interactions energy: -366.686 where: short stacking energy: -129.592 Base-Backbone interact. energy: -0.350 local terms energy: -124.441421 where: bonds (distance) C4'-P energy: -28.659 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -20.774 flat angles P-C4'-P energy: -16.016 tors. eta vs tors. theta energy: -31.820 Dist. restrs. and SS energy: 2.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -460.418484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.418484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.600667 (E_RNA) where: Base-Base interactions energy: -336.375 where: short stacking energy: -114.668 Base-Backbone interact. energy: -0.611 local terms energy: -125.614562 where: bonds (distance) C4'-P energy: -19.689 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -18.244 tors. eta vs tors. theta energy: -31.943 Dist. restrs. and SS energy: 2.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -458.500193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.500193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.243404 (E_RNA) where: Base-Base interactions energy: -331.706 where: short stacking energy: -118.279 Base-Backbone interact. energy: -0.187 local terms energy: -131.349562 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -29.113 flat angles C4'-P-C4' energy: -26.976 flat angles P-C4'-P energy: -17.095 tors. eta vs tors. theta energy: -33.936 Dist. restrs. and SS energy: 4.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -434.641814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.641814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.380780 (E_RNA) where: Base-Base interactions energy: -325.345 where: short stacking energy: -121.312 Base-Backbone interact. energy: -0.009 local terms energy: -116.026530 where: bonds (distance) C4'-P energy: -16.033 bonds (distance) P-C4' energy: -21.582 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -18.297 tors. eta vs tors. theta energy: -31.082 Dist. restrs. and SS energy: 6.739 (S_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: 26 Temperature: 1.300000 Total energy: -373.037795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.037795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.381316 (E_RNA) where: Base-Base interactions energy: -272.830 where: short stacking energy: -89.745 Base-Backbone interact. energy: 1.162 local terms energy: -112.713687 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -20.252 flat angles P-C4'-P energy: -16.523 tors. eta vs tors. theta energy: -24.105 Dist. restrs. and SS energy: 11.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -359.628706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.628706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.088712 (E_RNA) where: Base-Base interactions energy: -275.412 where: short stacking energy: -92.700 Base-Backbone interact. energy: 0.067 local terms energy: -99.744265 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -16.856 flat angles P-C4'-P energy: -12.220 tors. eta vs tors. theta energy: -22.440 Dist. restrs. and SS energy: 15.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -577.966726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.966726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.468918 (E_RNA) where: Base-Base interactions energy: -428.442 where: short stacking energy: -157.875 Base-Backbone interact. energy: -0.205 local terms energy: -149.821780 where: bonds (distance) C4'-P energy: -22.560 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -46.394 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: 27 Temperature: 0.950000 Total energy: -555.172736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.172736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.726873 (E_RNA) where: Base-Base interactions energy: -408.476 where: short stacking energy: -148.578 Base-Backbone interact. energy: 2.964 local terms energy: -150.215251 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -34.496 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -41.070 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -513.795502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.795502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.490362 (E_RNA) where: Base-Base interactions energy: -377.577 where: short stacking energy: -136.894 Base-Backbone interact. energy: -0.216 local terms energy: -141.698044 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -31.517 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -36.240 Dist. restrs. and SS energy: 5.695 (S_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: 27 Temperature: 1.050000 Total energy: -503.047835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.047835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.662504 (E_RNA) where: Base-Base interactions energy: -382.551 where: short stacking energy: -137.563 Base-Backbone interact. energy: 1.620 local terms energy: -123.731427 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -17.637 flat angles C4'-P-C4' energy: -27.443 flat angles P-C4'-P energy: -15.251 tors. eta vs tors. theta energy: -36.347 Dist. restrs. and SS energy: 1.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -473.815544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.815544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.540342 (E_RNA) where: Base-Base interactions energy: -350.563 where: short stacking energy: -123.879 Base-Backbone interact. energy: -0.655 local terms energy: -127.321546 where: bonds (distance) C4'-P energy: -25.769 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -25.616 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -27.166 Dist. restrs. and SS energy: 4.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -470.541240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.541240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.362686 (E_RNA) where: Base-Base interactions energy: -346.621 where: short stacking energy: -121.508 Base-Backbone interact. energy: -0.493 local terms energy: -128.248442 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -20.157 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -18.214 tors. eta vs tors. theta energy: -31.417 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: 7, replica: 7 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -452.564847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.564847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.651768 (E_RNA) where: Base-Base interactions energy: -340.207 where: short stacking energy: -124.567 Base-Backbone interact. energy: 8.887 local terms energy: -126.331718 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -20.128 flat angles C4'-P-C4' energy: -25.171 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -33.288 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: 8, replica: 2 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -441.440093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.440093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.017789 (E_RNA) where: Base-Base interactions energy: -312.727 where: short stacking energy: -109.590 Base-Backbone interact. energy: -0.267 local terms energy: -131.023735 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -29.264 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -15.498 tors. eta vs tors. theta energy: -27.354 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: 9, replica: 6 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -386.850410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.850410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.427848 (E_RNA) where: Base-Base interactions energy: -300.688 where: short stacking energy: -101.271 Base-Backbone interact. energy: 1.727 local terms energy: -99.466506 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -24.708 flat angles C4'-P-C4' energy: -9.845 flat angles P-C4'-P energy: -14.602 tors. eta vs tors. theta energy: -27.733 Dist. restrs. and SS energy: 11.577 (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: 27 Temperature: 1.350000 Total energy: -390.161259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.161259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.429462 (E_RNA) where: Base-Base interactions energy: -316.314 where: short stacking energy: -105.040 Base-Backbone interact. energy: -1.440 local terms energy: -80.676090 where: bonds (distance) C4'-P energy: -12.380 bonds (distance) P-C4' energy: -22.662 flat angles C4'-P-C4' energy: -12.615 flat angles P-C4'-P energy: -11.760 tors. eta vs tors. theta energy: -21.259 Dist. restrs. and SS energy: 8.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -581.161953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.161953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.342866 (E_RNA) where: Base-Base interactions energy: -422.826 where: short stacking energy: -160.670 Base-Backbone interact. energy: -0.042 local terms energy: -158.474931 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -28.563 flat angles C4'-P-C4' energy: -33.716 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -47.928 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -551.867207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.867207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.819651 (E_RNA) where: Base-Base interactions energy: -404.594 where: short stacking energy: -144.789 Base-Backbone interact. energy: 1.361 local terms energy: -149.586696 where: bonds (distance) C4'-P energy: -31.982 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -40.456 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: 3, replica: 4 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -498.612850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.612850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.071423 (E_RNA) where: Base-Base interactions energy: -362.339 where: short stacking energy: -131.049 Base-Backbone interact. energy: 2.881 local terms energy: -145.324902 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -29.852 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -35.879 Dist. restrs. and SS energy: 5.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.712 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -499.497313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.497313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.701211 (E_RNA) where: Base-Base interactions energy: -372.089 where: short stacking energy: -134.015 Base-Backbone interact. energy: -0.688 local terms energy: -134.924315 where: bonds (distance) C4'-P energy: -21.326 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -26.310 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -37.579 Dist. restrs. and SS energy: 8.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -475.389752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.389752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.682887 (E_RNA) where: Base-Base interactions energy: -361.996 where: short stacking energy: -127.964 Base-Backbone interact. energy: 0.032 local terms energy: -118.719699 where: bonds (distance) C4'-P energy: -27.061 bonds (distance) P-C4' energy: -28.700 flat angles C4'-P-C4' energy: -18.294 flat angles P-C4'-P energy: -16.801 tors. eta vs tors. theta energy: -27.864 Dist. restrs. and SS energy: 5.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -471.567279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.567279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.976178 (E_RNA) where: Base-Base interactions energy: -350.442 where: short stacking energy: -116.849 Base-Backbone interact. energy: 1.789 local terms energy: -125.323689 where: bonds (distance) C4'-P energy: -21.753 bonds (distance) P-C4' energy: -24.949 flat angles C4'-P-C4' energy: -22.098 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -33.520 Dist. restrs. and SS energy: 2.409 (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: 2 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -439.175187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.175187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.453351 (E_RNA) where: Base-Base interactions energy: -339.677 where: short stacking energy: -126.625 Base-Backbone interact. energy: -0.281 local terms energy: -110.495617 where: bonds (distance) C4'-P energy: -18.078 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -24.071 flat angles P-C4'-P energy: -10.484 tors. eta vs tors. theta energy: -34.025 Dist. restrs. and SS energy: 11.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -449.113104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.113104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.762729 (E_RNA) where: Base-Base interactions energy: -331.225 where: short stacking energy: -115.352 Base-Backbone interact. energy: -0.916 local terms energy: -122.621516 where: bonds (distance) C4'-P energy: -22.064 bonds (distance) P-C4' energy: -29.801 flat angles C4'-P-C4' energy: -22.003 flat angles P-C4'-P energy: -16.408 tors. eta vs tors. theta energy: -32.345 Dist. restrs. and SS energy: 5.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -390.328886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.328886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.061334 (E_RNA) where: Base-Base interactions energy: -300.321 where: short stacking energy: -96.800 Base-Backbone interact. energy: 3.305 local terms energy: -101.045620 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -22.063 flat angles P-C4'-P energy: -11.882 tors. eta vs tors. theta energy: -22.401 Dist. restrs. and SS energy: 7.732 (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: 6 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -402.046734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.046734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.731540 (E_RNA) where: Base-Base interactions energy: -304.720 where: short stacking energy: -107.633 Base-Backbone interact. energy: -1.401 local terms energy: -110.610490 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -22.645 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -24.847 Dist. restrs. and SS energy: 14.685 (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: 8 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -588.364422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.364422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.424267 (E_RNA) where: Base-Base interactions energy: -424.067 where: short stacking energy: -156.533 Base-Backbone interact. energy: 0.048 local terms energy: -164.405320 where: bonds (distance) C4'-P energy: -30.750 bonds (distance) P-C4' energy: -30.933 flat angles C4'-P-C4' energy: -34.328 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -47.851 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: 5 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -550.943914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.943914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.396609 (E_RNA) where: Base-Base interactions energy: -400.944 where: short stacking energy: -147.548 Base-Backbone interact. energy: -0.002 local terms energy: -151.450411 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -30.203 flat angles C4'-P-C4' energy: -34.362 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -42.457 Dist. restrs. and SS energy: 1.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -505.169784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.169784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.349061 (E_RNA) where: Base-Base interactions energy: -375.487 where: short stacking energy: -137.216 Base-Backbone interact. energy: -0.934 local terms energy: -132.954518 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -30.845 Dist. restrs. and SS energy: 4.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -486.888556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.888556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.259372 (E_RNA) where: Base-Base interactions energy: -364.225 where: short stacking energy: -131.315 Base-Backbone interact. energy: -0.384 local terms energy: -128.650886 where: bonds (distance) C4'-P energy: -29.179 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -22.298 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -34.391 Dist. restrs. and SS energy: 6.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -475.275876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.275876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.776141 (E_RNA) where: Base-Base interactions energy: -375.808 where: short stacking energy: -134.822 Base-Backbone interact. energy: 0.273 local terms energy: -104.241013 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -16.254 flat angles P-C4'-P energy: -7.523 tors. eta vs tors. theta energy: -28.096 Dist. restrs. and SS energy: 4.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -461.958915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.958915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.988542 (E_RNA) where: Base-Base interactions energy: -340.286 where: short stacking energy: -125.751 Base-Backbone interact. energy: 1.011 local terms energy: -128.713807 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -24.182 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -28.037 Dist. restrs. and SS energy: 6.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -484.772078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.772078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.198605 (E_RNA) where: Base-Base interactions energy: -359.045 where: short stacking energy: -128.866 Base-Backbone interact. energy: 1.794 local terms energy: -127.948289 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -26.283 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -29.519 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -445.723939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.723939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.622201 (E_RNA) where: Base-Base interactions energy: -333.725 where: short stacking energy: -114.526 Base-Backbone interact. energy: -0.192 local terms energy: -121.704530 where: bonds (distance) C4'-P energy: -18.282 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -28.139 Dist. restrs. and SS energy: 9.898 (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: 29 Temperature: 1.300000 Total energy: -408.888623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.888623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.842948 (E_RNA) where: Base-Base interactions energy: -313.526 where: short stacking energy: -103.329 Base-Backbone interact. energy: 4.459 local terms energy: -104.775732 where: bonds (distance) C4'-P energy: -21.603 bonds (distance) P-C4' energy: -21.927 flat angles C4'-P-C4' energy: -24.403 flat angles P-C4'-P energy: -12.434 tors. eta vs tors. theta energy: -24.409 Dist. restrs. and SS energy: 4.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -386.287738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.287738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.307775 (E_RNA) where: Base-Base interactions energy: -288.332 where: short stacking energy: -102.337 Base-Backbone interact. energy: 2.824 local terms energy: -109.945747 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -26.992 flat angles P-C4'-P energy: -12.313 tors. eta vs tors. theta energy: -24.941 Dist. restrs. and SS energy: 9.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -589.268867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.268867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.370215 (E_RNA) where: Base-Base interactions energy: -436.874 where: short stacking energy: -165.039 Base-Backbone interact. energy: -0.011 local terms energy: -153.485076 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -48.883 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -550.747145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.747145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.235655 (E_RNA) where: Base-Base interactions energy: -402.608 where: short stacking energy: -145.043 Base-Backbone interact. energy: -0.049 local terms energy: -150.578770 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -31.364 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -41.590 Dist. restrs. and SS energy: 2.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -500.884826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.884826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.143217 (E_RNA) where: Base-Base interactions energy: -369.085 where: short stacking energy: -130.506 Base-Backbone interact. energy: -0.387 local terms energy: -137.671921 where: bonds (distance) C4'-P energy: -29.728 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -28.273 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -35.760 Dist. restrs. and SS energy: 6.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -489.928269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.928269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.531716 (E_RNA) where: Base-Base interactions energy: -375.258 where: short stacking energy: -132.413 Base-Backbone interact. energy: -0.838 local terms energy: -119.435893 where: bonds (distance) C4'-P energy: -20.515 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -24.437 flat angles P-C4'-P energy: -17.030 tors. eta vs tors. theta energy: -33.379 Dist. restrs. and SS energy: 5.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -463.321096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.321096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.310088 (E_RNA) where: Base-Base interactions energy: -333.876 where: short stacking energy: -114.633 Base-Backbone interact. energy: 2.308 local terms energy: -137.742107 where: bonds (distance) C4'-P energy: -32.179 bonds (distance) P-C4' energy: -25.591 flat angles C4'-P-C4' energy: -24.190 flat angles P-C4'-P energy: -25.495 tors. eta vs tors. theta energy: -30.288 Dist. restrs. and SS energy: 5.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -459.252587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.252587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.020914 (E_RNA) where: Base-Base interactions energy: -338.194 where: short stacking energy: -119.980 Base-Backbone interact. energy: -1.564 local terms energy: -124.262998 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -31.825 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -12.390 tors. eta vs tors. theta energy: -27.199 Dist. restrs. and SS energy: 4.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -489.124700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.124700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.892909 (E_RNA) where: Base-Base interactions energy: -365.810 where: short stacking energy: -122.946 Base-Backbone interact. energy: -0.195 local terms energy: -124.887756 where: bonds (distance) C4'-P energy: -18.156 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -35.217 Dist. restrs. and SS energy: 1.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -452.694950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.694950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.118072 (E_RNA) where: Base-Base interactions energy: -335.989 where: short stacking energy: -111.765 Base-Backbone interact. energy: 0.994 local terms energy: -122.123021 where: bonds (distance) C4'-P energy: -25.508 bonds (distance) P-C4' energy: -21.119 flat angles C4'-P-C4' energy: -29.178 flat angles P-C4'-P energy: -17.671 tors. eta vs tors. theta energy: -28.647 Dist. restrs. and SS energy: 4.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -395.500901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.500901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.438386 (E_RNA) where: Base-Base interactions energy: -299.210 where: short stacking energy: -100.084 Base-Backbone interact. energy: 0.188 local terms energy: -99.416449 where: bonds (distance) C4'-P energy: -15.766 bonds (distance) P-C4' energy: -17.007 flat angles C4'-P-C4' energy: -22.918 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -23.323 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: 6 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -375.707409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.707409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.238548 (E_RNA) where: Base-Base interactions energy: -290.774 where: short stacking energy: -99.836 Base-Backbone interact. energy: -0.941 local terms energy: -101.770558 where: bonds (distance) C4'-P energy: -11.898 bonds (distance) P-C4' energy: -23.127 flat angles C4'-P-C4' energy: -21.472 flat angles P-C4'-P energy: -15.030 tors. eta vs tors. theta energy: -30.243 Dist. restrs. and SS energy: 15.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.247 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -594.988732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.988732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.259671 (E_RNA) where: Base-Base interactions energy: -433.654 where: short stacking energy: -163.097 Base-Backbone interact. energy: -0.001 local terms energy: -161.604595 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -33.745 flat angles P-C4'-P energy: -27.041 tors. eta vs tors. theta energy: -50.496 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -561.357119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.357119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.900900 (E_RNA) where: Base-Base interactions energy: -412.249 where: short stacking energy: -149.220 Base-Backbone interact. energy: 1.173 local terms energy: -150.824795 where: bonds (distance) C4'-P energy: -31.118 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -41.340 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -501.419018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.419018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.120777 (E_RNA) where: Base-Base interactions energy: -380.705 where: short stacking energy: -136.973 Base-Backbone interact. energy: -0.381 local terms energy: -127.034535 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -23.658 flat angles C4'-P-C4' energy: -24.544 flat angles P-C4'-P energy: -17.256 tors. eta vs tors. theta energy: -36.123 Dist. restrs. and SS energy: 6.702 (S_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: 31 Temperature: 1.050000 Total energy: -498.682152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.682152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.019968 (E_RNA) where: Base-Base interactions energy: -375.806 where: short stacking energy: -128.822 Base-Backbone interact. energy: -0.583 local terms energy: -129.923723 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -17.214 tors. eta vs tors. theta energy: -31.437 Dist. restrs. and SS energy: 7.338 (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: 2 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -470.591437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.591437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.262565 (E_RNA) where: Base-Base interactions energy: -341.922 where: short stacking energy: -116.292 Base-Backbone interact. energy: -0.199 local terms energy: -134.141333 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -25.871 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -31.213 Dist. restrs. and SS energy: 5.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -489.123296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.123296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.544707 (E_RNA) where: Base-Base interactions energy: -361.790 where: short stacking energy: -126.093 Base-Backbone interact. energy: 1.655 local terms energy: -132.409618 where: bonds (distance) C4'-P energy: -21.832 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -31.648 Dist. restrs. and SS energy: 3.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -447.843749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.843749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.392730 (E_RNA) where: Base-Base interactions energy: -326.427 where: short stacking energy: -117.893 Base-Backbone interact. energy: -0.190 local terms energy: -129.775513 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -32.145 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -26.277 Dist. restrs. and SS energy: 8.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -425.864616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.864616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.658630 (E_RNA) where: Base-Base interactions energy: -310.462 where: short stacking energy: -100.408 Base-Backbone interact. energy: 0.324 local terms energy: -121.520522 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -17.156 tors. eta vs tors. theta energy: -29.401 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: 31 Temperature: 1.300000 Total energy: -388.204828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.204828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.237731 (E_RNA) where: Base-Base interactions energy: -288.026 where: short stacking energy: -100.900 Base-Backbone interact. energy: -0.744 local terms energy: -110.623555 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -18.022 flat angles P-C4'-P energy: -16.310 tors. eta vs tors. theta energy: -21.190 Dist. restrs. and SS energy: 11.033 (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: 6 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -386.485948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.485948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.001078 (E_RNA) where: Base-Base interactions energy: -302.094 where: short stacking energy: -109.167 Base-Backbone interact. energy: 0.077 local terms energy: -93.984000 where: bonds (distance) C4'-P energy: -14.683 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -19.661 flat angles P-C4'-P energy: -9.641 tors. eta vs tors. theta energy: -27.787 Dist. restrs. and SS energy: 9.515 (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: 8 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -596.754637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.754637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.922200 (E_RNA) where: Base-Base interactions energy: -434.641 where: short stacking energy: -161.768 Base-Backbone interact. energy: -0.749 local terms energy: -161.531510 where: bonds (distance) C4'-P energy: -28.851 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -34.975 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -48.716 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -549.437675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.437675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.956072 (E_RNA) where: Base-Base interactions energy: -390.067 where: short stacking energy: -140.479 Base-Backbone interact. energy: -0.150 local terms energy: -159.739182 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -32.820 flat angles C4'-P-C4' energy: -34.100 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -40.664 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -504.483880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.483880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.586195 (E_RNA) where: Base-Base interactions energy: -365.654 where: short stacking energy: -136.861 Base-Backbone interact. energy: -0.443 local terms energy: -147.769078 where: bonds (distance) C4'-P energy: -31.364 bonds (distance) P-C4' energy: -32.190 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -36.190 Dist. restrs. and SS energy: 9.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -501.852953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.852953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.920334 (E_RNA) where: Base-Base interactions energy: -365.897 where: short stacking energy: -141.057 Base-Backbone interact. energy: -1.495 local terms energy: -142.528414 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -36.945 Dist. restrs. and SS energy: 8.067 (S_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: -503.076721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.076721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.375888 (E_RNA) where: Base-Base interactions energy: -379.823 where: short stacking energy: -129.412 Base-Backbone interact. energy: -1.060 local terms energy: -124.493317 where: bonds (distance) C4'-P energy: -21.007 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -21.193 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -30.558 Dist. restrs. and SS energy: 2.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -469.010416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.010416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.551382 (E_RNA) where: Base-Base interactions energy: -354.341 where: short stacking energy: -123.169 Base-Backbone interact. energy: -0.602 local terms energy: -120.607813 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -13.104 tors. eta vs tors. theta energy: -30.873 Dist. restrs. and SS energy: 6.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -421.119081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.119081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.179382 (E_RNA) where: Base-Base interactions energy: -314.603 where: short stacking energy: -103.227 Base-Backbone interact. energy: -0.740 local terms energy: -112.836158 where: bonds (distance) C4'-P energy: -19.421 bonds (distance) P-C4' energy: -32.264 flat angles C4'-P-C4' energy: -22.605 flat angles P-C4'-P energy: -10.442 tors. eta vs tors. theta energy: -28.106 Dist. restrs. and SS energy: 7.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -439.093768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.093768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.196521 (E_RNA) where: Base-Base interactions energy: -324.944 where: short stacking energy: -120.978 Base-Backbone interact. energy: -0.735 local terms energy: -117.518120 where: bonds (distance) C4'-P energy: -19.086 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -28.079 flat angles P-C4'-P energy: -13.968 tors. eta vs tors. theta energy: -28.617 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: 9, replica: 3 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -390.434387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.434387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.159234 (E_RNA) where: Base-Base interactions energy: -289.132 where: short stacking energy: -94.154 Base-Backbone interact. energy: 0.133 local terms energy: -105.160442 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -24.869 flat angles P-C4'-P energy: -3.770 tors. eta vs tors. theta energy: -22.823 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: 6 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -383.133134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.133134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.114465 (E_RNA) where: Base-Base interactions energy: -286.777 where: short stacking energy: -110.512 Base-Backbone interact. energy: -0.893 local terms energy: -107.947650 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -18.837 flat angles C4'-P-C4' energy: -21.519 flat angles P-C4'-P energy: -13.485 tors. eta vs tors. theta energy: -30.657 Dist. restrs. and SS energy: 9.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.503 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -590.709336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.709336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.977952 (E_RNA) where: Base-Base interactions energy: -429.103 where: short stacking energy: -162.496 Base-Backbone interact. energy: -0.003 local terms energy: -161.872759 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -31.493 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -24.325 tors. eta vs tors. theta energy: -50.560 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -556.056843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.056843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.343220 (E_RNA) where: Base-Base interactions energy: -406.080 where: short stacking energy: -144.396 Base-Backbone interact. energy: 0.465 local terms energy: -150.728570 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -30.801 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -42.147 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: 4 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -499.261324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.261324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.446790 (E_RNA) where: Base-Base interactions energy: -375.543 where: short stacking energy: -138.328 Base-Backbone interact. energy: 0.235 local terms energy: -132.778746 where: bonds (distance) C4'-P energy: -24.287 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -35.666 Dist. restrs. and SS energy: 8.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.640 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -514.241669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.241669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.214622 (E_RNA) where: Base-Base interactions energy: -372.315 where: short stacking energy: -133.021 Base-Backbone interact. energy: -0.447 local terms energy: -142.451966 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -31.160 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -34.112 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: 5, replica: 10 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -493.763555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.763555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.879357 (E_RNA) where: Base-Base interactions energy: -380.079 where: short stacking energy: -136.447 Base-Backbone interact. energy: 1.338 local terms energy: -121.139229 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -21.769 flat angles P-C4'-P energy: -14.672 tors. eta vs tors. theta energy: -35.698 Dist. restrs. and SS energy: 6.116 (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: 2 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -457.200136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.200136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.026472 (E_RNA) where: Base-Base interactions energy: -344.683 where: short stacking energy: -118.180 Base-Backbone interact. energy: 2.193 local terms energy: -122.536733 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -28.977 flat angles C4'-P-C4' energy: -24.609 flat angles P-C4'-P energy: -12.018 tors. eta vs tors. theta energy: -32.976 Dist. restrs. and SS energy: 7.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -430.592295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.592295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.520736 (E_RNA) where: Base-Base interactions energy: -334.704 where: short stacking energy: -117.940 Base-Backbone interact. energy: 2.284 local terms energy: -105.101180 where: bonds (distance) C4'-P energy: -29.102 bonds (distance) P-C4' energy: -20.059 flat angles C4'-P-C4' energy: -24.819 flat angles P-C4'-P energy: -8.945 tors. eta vs tors. theta energy: -22.177 Dist. restrs. and SS energy: 6.928 (S_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: 33 Temperature: 1.250000 Total energy: -431.924833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.924833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.446196 (E_RNA) where: Base-Base interactions energy: -312.222 where: short stacking energy: -117.309 Base-Backbone interact. energy: -0.256 local terms energy: -125.967654 where: bonds (distance) C4'-P energy: -26.675 bonds (distance) P-C4' energy: -29.862 flat angles C4'-P-C4' energy: -21.786 flat angles P-C4'-P energy: -12.982 tors. eta vs tors. theta energy: -34.663 Dist. restrs. and SS energy: 6.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -378.352876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.352876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.961568 (E_RNA) where: Base-Base interactions energy: -289.592 where: short stacking energy: -105.036 Base-Backbone interact. energy: 0.910 local terms energy: -100.279778 where: bonds (distance) C4'-P energy: -17.581 bonds (distance) P-C4' energy: -15.854 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -9.240 tors. eta vs tors. theta energy: -26.798 Dist. restrs. and SS energy: 10.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -421.019070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.019070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.836999 (E_RNA) where: Base-Base interactions energy: -310.902 where: short stacking energy: -111.833 Base-Backbone interact. energy: 0.253 local terms energy: -117.188574 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -31.647 flat angles C4'-P-C4' energy: -19.484 flat angles P-C4'-P energy: -14.618 tors. eta vs tors. theta energy: -25.793 Dist. restrs. and SS energy: 6.818 (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: 8 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -593.354360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.354360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.849002 (E_RNA) where: Base-Base interactions energy: -424.066 where: short stacking energy: -165.075 Base-Backbone interact. energy: -0.005 local terms energy: -169.778418 where: bonds (distance) C4'-P energy: -28.782 bonds (distance) P-C4' energy: -31.792 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -51.292 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: 2, replica: 5 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -548.735231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.735231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.923640 (E_RNA) where: Base-Base interactions energy: -402.982 where: short stacking energy: -143.592 Base-Backbone interact. energy: -0.010 local terms energy: -145.931152 where: bonds (distance) C4'-P energy: -28.926 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -39.436 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: 9 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -513.519230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.519230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.912964 (E_RNA) where: Base-Base interactions energy: -390.866 where: short stacking energy: -140.069 Base-Backbone interact. energy: 0.492 local terms energy: -124.539626 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -20.317 flat angles P-C4'-P energy: -17.773 tors. eta vs tors. theta energy: -36.328 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: 4, replica: 4 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -502.606828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.606828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.604875 (E_RNA) where: Base-Base interactions energy: -387.136 where: short stacking energy: -142.071 Base-Backbone interact. energy: -0.443 local terms energy: -122.025919 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -18.749 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -12.329 tors. eta vs tors. theta energy: -34.720 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: 5, replica: 2 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -458.321784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.321784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.786854 (E_RNA) where: Base-Base interactions energy: -347.769 where: short stacking energy: -120.336 Base-Backbone interact. energy: 2.177 local terms energy: -121.194413 where: bonds (distance) C4'-P energy: -18.360 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -13.909 tors. eta vs tors. theta energy: -34.056 Dist. restrs. and SS energy: 8.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -478.205992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.205992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.036766 (E_RNA) where: Base-Base interactions energy: -364.498 where: short stacking energy: -132.008 Base-Backbone interact. energy: 1.523 local terms energy: -124.061314 where: bonds (distance) C4'-P energy: -19.690 bonds (distance) P-C4' energy: -29.532 flat angles C4'-P-C4' energy: -22.069 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -34.699 Dist. restrs. and SS energy: 8.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -439.564682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.564682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.301256 (E_RNA) where: Base-Base interactions energy: -330.280 where: short stacking energy: -117.537 Base-Backbone interact. energy: -0.105 local terms energy: -121.916961 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -22.739 flat angles P-C4'-P energy: -16.630 tors. eta vs tors. theta energy: -31.550 Dist. restrs. and SS energy: 12.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -422.356285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.356285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.236188 (E_RNA) where: Base-Base interactions energy: -326.202 where: short stacking energy: -109.185 Base-Backbone interact. energy: -0.341 local terms energy: -103.693379 where: bonds (distance) C4'-P energy: -17.158 bonds (distance) P-C4' energy: -18.679 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -11.136 tors. eta vs tors. theta energy: -25.745 Dist. restrs. and SS energy: 7.880 (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: 6 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -428.233880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.233880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.379190 (E_RNA) where: Base-Base interactions energy: -316.719 where: short stacking energy: -118.041 Base-Backbone interact. energy: -0.877 local terms energy: -121.783307 where: bonds (distance) C4'-P energy: -26.986 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -22.160 flat angles P-C4'-P energy: -15.343 tors. eta vs tors. theta energy: -34.448 Dist. restrs. and SS energy: 11.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -362.921021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.921021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.105715 (E_RNA) where: Base-Base interactions energy: -257.633 where: short stacking energy: -91.659 Base-Backbone interact. energy: -0.744 local terms energy: -114.061303 where: bonds (distance) C4'-P energy: -19.209 bonds (distance) P-C4' energy: -30.201 flat angles C4'-P-C4' energy: -25.817 flat angles P-C4'-P energy: -11.685 tors. eta vs tors. theta energy: -27.149 Dist. restrs. and SS energy: 9.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -586.299304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.299304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.410522 (E_RNA) where: Base-Base interactions energy: -428.712 where: short stacking energy: -160.449 Base-Backbone interact. energy: -0.002 local terms energy: -157.696641 where: bonds (distance) C4'-P energy: -20.434 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -25.550 tors. eta vs tors. theta energy: -51.572 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: 9 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -535.723127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.723127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.546287 (E_RNA) where: Base-Base interactions energy: -391.395 where: short stacking energy: -138.765 Base-Backbone interact. energy: -0.688 local terms energy: -144.463981 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -26.712 tors. eta vs tors. theta energy: -36.871 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: 3, replica: 5 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -542.751184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.751184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.509901 (E_RNA) where: Base-Base interactions energy: -390.054 where: short stacking energy: -140.976 Base-Backbone interact. energy: -0.604 local terms energy: -153.852422 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -29.161 flat angles C4'-P-C4' energy: -33.706 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -42.040 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: 4, replica: 4 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -502.233519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.233519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.376374 (E_RNA) where: Base-Base interactions energy: -381.253 where: short stacking energy: -133.294 Base-Backbone interact. energy: 1.879 local terms energy: -131.002206 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -28.051 flat angles P-C4'-P energy: -16.296 tors. eta vs tors. theta energy: -36.615 Dist. restrs. and SS energy: 8.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -462.855679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.855679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.719294 (E_RNA) where: Base-Base interactions energy: -340.972 where: short stacking energy: -116.425 Base-Backbone interact. energy: 5.053 local terms energy: -129.800137 where: bonds (distance) C4'-P energy: -28.427 bonds (distance) P-C4' energy: -30.185 flat angles C4'-P-C4' energy: -28.113 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -26.951 Dist. restrs. and SS energy: 2.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -455.244519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.244519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.682894 (E_RNA) where: Base-Base interactions energy: -332.308 where: short stacking energy: -127.148 Base-Backbone interact. energy: -0.056 local terms energy: -128.318658 where: bonds (distance) C4'-P energy: -23.960 bonds (distance) P-C4' energy: -20.068 flat angles C4'-P-C4' energy: -27.242 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -36.054 Dist. restrs. and SS energy: 5.438 (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: 7 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -451.483062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.483062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.304772 (E_RNA) where: Base-Base interactions energy: -322.840 where: short stacking energy: -119.816 Base-Backbone interact. energy: -0.022 local terms energy: -136.441985 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -36.454 Dist. restrs. and SS energy: 7.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -453.594424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.594424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.241530 (E_RNA) where: Base-Base interactions energy: -347.751 where: short stacking energy: -119.361 Base-Backbone interact. energy: -0.710 local terms energy: -110.746258 where: bonds (distance) C4'-P energy: -20.996 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -22.411 flat angles P-C4'-P energy: -16.801 tors. eta vs tors. theta energy: -31.014 Dist. restrs. and SS energy: 4.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.966 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -405.931599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.931599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.991394 (E_RNA) where: Base-Base interactions energy: -297.966 where: short stacking energy: -94.898 Base-Backbone interact. energy: -0.026 local terms energy: -112.999582 where: bonds (distance) C4'-P energy: -21.843 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -12.583 tors. eta vs tors. theta energy: -26.604 Dist. restrs. and SS energy: 5.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -353.518292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.518292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.228631 (E_RNA) where: Base-Base interactions energy: -254.817 where: short stacking energy: -88.616 Base-Backbone interact. energy: -0.901 local terms energy: -107.298068 where: bonds (distance) C4'-P energy: -16.443 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -23.330 flat angles P-C4'-P energy: -10.971 tors. eta vs tors. theta energy: -27.206 Dist. restrs. and SS energy: 8.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.787 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -593.590637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.590637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.001535 (E_RNA) where: Base-Base interactions energy: -429.530 where: short stacking energy: -160.994 Base-Backbone interact. energy: -0.005 local terms energy: -164.467082 where: bonds (distance) C4'-P energy: -31.272 bonds (distance) P-C4' energy: -29.900 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -50.893 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -543.088442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.088442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.340701 (E_RNA) where: Base-Base interactions energy: -400.840 where: short stacking energy: -144.567 Base-Backbone interact. energy: 0.914 local terms energy: -143.414504 where: bonds (distance) C4'-P energy: -28.571 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -37.113 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: 36 Temperature: 1.000000 Total energy: -546.767588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.767588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.343516 (E_RNA) where: Base-Base interactions energy: -393.631 where: short stacking energy: -142.350 Base-Backbone interact. energy: -0.023 local terms energy: -153.688908 where: bonds (distance) C4'-P energy: -30.829 bonds (distance) P-C4' energy: -31.329 flat angles C4'-P-C4' energy: -29.906 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -39.336 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -514.771148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.771148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.525197 (E_RNA) where: Base-Base interactions energy: -374.926 where: short stacking energy: -136.035 Base-Backbone interact. energy: 2.461 local terms energy: -149.059974 where: bonds (distance) C4'-P energy: -27.397 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -27.206 tors. eta vs tors. theta energy: -36.567 Dist. restrs. and SS energy: 6.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -470.615331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.615331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.326734 (E_RNA) where: Base-Base interactions energy: -359.780 where: short stacking energy: -125.347 Base-Backbone interact. energy: -0.121 local terms energy: -115.425433 where: bonds (distance) C4'-P energy: -19.259 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -27.705 flat angles P-C4'-P energy: -9.951 tors. eta vs tors. theta energy: -35.493 Dist. restrs. and SS energy: 4.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -442.104523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.104523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.166041 (E_RNA) where: Base-Base interactions energy: -326.815 where: short stacking energy: -108.075 Base-Backbone interact. energy: 1.745 local terms energy: -122.095745 where: bonds (distance) C4'-P energy: -23.885 bonds (distance) P-C4' energy: -18.638 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -30.436 Dist. restrs. and SS energy: 5.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -446.178357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.178357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.207404 (E_RNA) where: Base-Base interactions energy: -331.807 where: short stacking energy: -113.728 Base-Backbone interact. energy: 1.246 local terms energy: -121.830631 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -24.500 flat angles C4'-P-C4' energy: -24.203 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -25.333 Dist. restrs. and SS energy: 6.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -412.406777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.406777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.162600 (E_RNA) where: Base-Base interactions energy: -306.750 where: short stacking energy: -106.254 Base-Backbone interact. energy: 1.792 local terms energy: -114.204982 where: bonds (distance) C4'-P energy: -25.521 bonds (distance) P-C4' energy: -20.284 flat angles C4'-P-C4' energy: -24.665 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: -24.894 Dist. restrs. and SS energy: 6.756 (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: 1 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -385.883427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.883427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.874507 (E_RNA) where: Base-Base interactions energy: -297.826 where: short stacking energy: -101.152 Base-Backbone interact. energy: 0.002 local terms energy: -96.050525 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -18.274 flat angles C4'-P-C4' energy: -16.342 flat angles P-C4'-P energy: -15.357 tors. eta vs tors. theta energy: -23.018 Dist. restrs. and SS energy: 7.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -373.359498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.359498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.051337 (E_RNA) where: Base-Base interactions energy: -271.747 where: short stacking energy: -83.545 Base-Backbone interact. energy: -1.434 local terms energy: -107.869989 where: bonds (distance) C4'-P energy: -21.081 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -18.716 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: -22.882 Dist. restrs. and SS energy: 7.692 (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: 8 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -603.722105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.722105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.838699 (E_RNA) where: Base-Base interactions energy: -434.508 where: short stacking energy: -160.607 Base-Backbone interact. energy: 1.591 local terms energy: -170.922146 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -31.847 flat angles C4'-P-C4' energy: -35.604 flat angles P-C4'-P energy: -26.291 tors. eta vs tors. theta energy: -50.731 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: 5 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -536.242522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.242522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.352531 (E_RNA) where: Base-Base interactions energy: -387.040 where: short stacking energy: -141.970 Base-Backbone interact. energy: -0.856 local terms energy: -152.456943 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -30.839 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -43.687 Dist. restrs. and SS energy: 4.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -525.772818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.772818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.743500 (E_RNA) where: Base-Base interactions energy: -384.168 where: short stacking energy: -135.618 Base-Backbone interact. energy: 0.723 local terms energy: -143.298497 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -38.360 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -507.807519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.807519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.917852 (E_RNA) where: Base-Base interactions energy: -371.443 where: short stacking energy: -130.248 Base-Backbone interact. energy: -0.568 local terms energy: -138.030131 where: bonds (distance) C4'-P energy: -34.489 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -22.737 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -34.171 Dist. restrs. and SS energy: 2.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -473.721841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.721841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.018861 (E_RNA) where: Base-Base interactions energy: -343.448 where: short stacking energy: -124.773 Base-Backbone interact. energy: -0.440 local terms energy: -136.131400 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -30.515 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -36.781 Dist. restrs. and SS energy: 6.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -465.774799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.774799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.170796 (E_RNA) where: Base-Base interactions energy: -356.462 where: short stacking energy: -131.289 Base-Backbone interact. energy: -0.644 local terms energy: -112.064628 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -18.276 flat angles C4'-P-C4' energy: -25.001 flat angles P-C4'-P energy: -13.369 tors. eta vs tors. theta energy: -31.339 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: 7, replica: 2 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -422.731746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.731746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.462840 (E_RNA) where: Base-Base interactions energy: -306.237 where: short stacking energy: -109.407 Base-Backbone interact. energy: -0.502 local terms energy: -121.724006 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -20.250 flat angles C4'-P-C4' energy: -26.442 flat angles P-C4'-P energy: -17.230 tors. eta vs tors. theta energy: -28.670 Dist. restrs. and SS energy: 5.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -413.999265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.999265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.556517 (E_RNA) where: Base-Base interactions energy: -317.858 where: short stacking energy: -102.173 Base-Backbone interact. energy: 1.086 local terms energy: -101.784331 where: bonds (distance) C4'-P energy: -13.628 bonds (distance) P-C4' energy: -14.012 flat angles C4'-P-C4' energy: -25.296 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -28.386 Dist. restrs. and SS energy: 4.557 (S_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: 37 Temperature: 1.300000 Total energy: -388.164098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.164098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.481562 (E_RNA) where: Base-Base interactions energy: -289.269 where: short stacking energy: -89.735 Base-Backbone interact. energy: -0.280 local terms energy: -106.932549 where: bonds (distance) C4'-P energy: -18.348 bonds (distance) P-C4' energy: -21.046 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -15.566 tors. eta vs tors. theta energy: -22.548 Dist. restrs. and SS energy: 8.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -364.993974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.993974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.330988 (E_RNA) where: Base-Base interactions energy: -254.669 where: short stacking energy: -82.582 Base-Backbone interact. energy: 1.897 local terms energy: -122.558690 where: bonds (distance) C4'-P energy: -32.505 bonds (distance) P-C4' energy: -30.703 flat angles C4'-P-C4' energy: -21.491 flat angles P-C4'-P energy: -10.777 tors. eta vs tors. theta energy: -27.082 Dist. restrs. and SS energy: 10.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -596.999070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.999070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.381372 (E_RNA) where: Base-Base interactions energy: -427.645 where: short stacking energy: -165.687 Base-Backbone interact. energy: -0.001 local terms energy: -169.734852 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -34.818 flat angles C4'-P-C4' energy: -34.157 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -50.686 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: 2, replica: 5 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -547.859906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.859906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.504121 (E_RNA) where: Base-Base interactions energy: -403.105 where: short stacking energy: -149.465 Base-Backbone interact. energy: -0.012 local terms energy: -145.386500 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -40.323 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -522.736405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.736405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.072645 (E_RNA) where: Base-Base interactions energy: -381.090 where: short stacking energy: -133.084 Base-Backbone interact. energy: -0.474 local terms energy: -142.509222 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -35.656 Dist. restrs. and SS energy: 1.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -521.163749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.163749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.820928 (E_RNA) where: Base-Base interactions energy: -375.394 where: short stacking energy: -131.875 Base-Backbone interact. energy: -1.519 local terms energy: -147.908270 where: bonds (distance) C4'-P energy: -32.529 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -35.550 Dist. restrs. and SS energy: 3.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -491.282223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.282223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.488271 (E_RNA) where: Base-Base interactions energy: -362.525 where: short stacking energy: -118.804 Base-Backbone interact. energy: -0.296 local terms energy: -129.667605 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -34.193 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: 6, replica: 10 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -474.255210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.255210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.382732 (E_RNA) where: Base-Base interactions energy: -355.788 where: short stacking energy: -120.855 Base-Backbone interact. energy: 1.789 local terms energy: -122.383564 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -27.291 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -33.175 Dist. restrs. and SS energy: 2.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -429.881960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.881960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.532671 (E_RNA) where: Base-Base interactions energy: -308.733 where: short stacking energy: -103.449 Base-Backbone interact. energy: 3.003 local terms energy: -128.803201 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -30.258 flat angles C4'-P-C4' energy: -25.647 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -30.148 Dist. restrs. and SS energy: 4.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -398.140146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.140146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.730904 (E_RNA) where: Base-Base interactions energy: -291.069 where: short stacking energy: -92.940 Base-Backbone interact. energy: -0.954 local terms energy: -112.707990 where: bonds (distance) C4'-P energy: -16.595 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -26.129 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -23.278 Dist. restrs. and SS energy: 6.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -367.698477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.698477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.691786 (E_RNA) where: Base-Base interactions energy: -283.597 where: short stacking energy: -94.414 Base-Backbone interact. energy: 0.253 local terms energy: -93.347844 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -18.310 flat angles P-C4'-P energy: -11.425 tors. eta vs tors. theta energy: -20.422 Dist. restrs. and SS energy: 8.993 (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: 1 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -406.433533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.433533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.808044 (E_RNA) where: Base-Base interactions energy: -296.065 where: short stacking energy: -96.390 Base-Backbone interact. energy: -0.034 local terms energy: -115.709286 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -15.310 tors. eta vs tors. theta energy: -22.856 Dist. restrs. and SS energy: 5.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -601.408295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.408295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.837332 (E_RNA) where: Base-Base interactions energy: -430.404 where: short stacking energy: -163.191 Base-Backbone interact. energy: -0.003 local terms energy: -171.430080 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -31.030 flat angles C4'-P-C4' energy: -35.377 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -51.619 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -550.771025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.771025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.892786 (E_RNA) where: Base-Base interactions energy: -410.017 where: short stacking energy: -146.795 Base-Backbone interact. energy: -0.551 local terms energy: -141.521509 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -25.398 flat angles P-C4'-P energy: -25.980 tors. eta vs tors. theta energy: -37.741 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -538.534152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.534152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.187299 (E_RNA) where: Base-Base interactions energy: -388.754 where: short stacking energy: -135.782 Base-Backbone interact. energy: -0.083 local terms energy: -150.350089 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -30.908 flat angles C4'-P-C4' energy: -33.647 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -40.154 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -513.030245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.030245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.866080 (E_RNA) where: Base-Base interactions energy: -383.612 where: short stacking energy: -134.849 Base-Backbone interact. energy: -0.628 local terms energy: -136.137876 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -25.554 flat angles P-C4'-P energy: -16.250 tors. eta vs tors. theta energy: -38.392 Dist. restrs. and SS energy: 6.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -466.492444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.492444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.369496 (E_RNA) where: Base-Base interactions energy: -356.180 where: short stacking energy: -125.329 Base-Backbone interact. energy: -0.052 local terms energy: -118.137438 where: bonds (distance) C4'-P energy: -31.048 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -20.932 flat angles P-C4'-P energy: -7.807 tors. eta vs tors. theta energy: -32.057 Dist. restrs. and SS energy: 7.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -442.733752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.733752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.640815 (E_RNA) where: Base-Base interactions energy: -323.986 where: short stacking energy: -112.496 Base-Backbone interact. energy: 3.466 local terms energy: -131.120069 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -31.376 Dist. restrs. and SS energy: 8.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -461.987930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.987930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.437992 (E_RNA) where: Base-Base interactions energy: -350.687 where: short stacking energy: -123.893 Base-Backbone interact. energy: -0.004 local terms energy: -114.746989 where: bonds (distance) C4'-P energy: -20.135 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -28.469 flat angles P-C4'-P energy: -14.528 tors. eta vs tors. theta energy: -27.786 Dist. restrs. and SS energy: 3.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -382.010500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.010500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.638006 (E_RNA) where: Base-Base interactions energy: -274.878 where: short stacking energy: -100.978 Base-Backbone interact. energy: -0.253 local terms energy: -114.506649 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -23.751 flat angles P-C4'-P energy: -12.462 tors. eta vs tors. theta energy: -27.355 Dist. restrs. and SS energy: 7.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -394.324115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.324115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.335511 (E_RNA) where: Base-Base interactions energy: -277.015 where: short stacking energy: -81.737 Base-Backbone interact. energy: -0.291 local terms energy: -125.029403 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -25.261 flat angles C4'-P-C4' energy: -26.358 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -25.450 Dist. restrs. and SS energy: 8.011 (S_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: 39 Temperature: 1.350000 Total energy: -393.942114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.942114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.382552 (E_RNA) where: Base-Base interactions energy: -298.341 where: short stacking energy: -103.152 Base-Backbone interact. energy: 0.109 local terms energy: -103.150339 where: bonds (distance) C4'-P energy: -18.554 bonds (distance) P-C4' energy: -22.810 flat angles C4'-P-C4' energy: -26.066 flat angles P-C4'-P energy: -13.831 tors. eta vs tors. theta energy: -21.889 Dist. restrs. and SS energy: 7.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -599.479445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.479445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.750846 (E_RNA) where: Base-Base interactions energy: -429.488 where: short stacking energy: -161.361 Base-Backbone interact. energy: -0.001 local terms energy: -170.261995 where: bonds (distance) C4'-P energy: -32.072 bonds (distance) P-C4' energy: -28.299 flat angles C4'-P-C4' energy: -34.915 flat angles P-C4'-P energy: -25.980 tors. eta vs tors. theta energy: -48.996 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -546.033223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.033223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.599194 (E_RNA) where: Base-Base interactions energy: -394.796 where: short stacking energy: -140.791 Base-Backbone interact. energy: -0.094 local terms energy: -152.419972 where: bonds (distance) C4'-P energy: -32.702 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -42.009 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.711 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -532.196827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.196827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.442869 (E_RNA) where: Base-Base interactions energy: -395.241 where: short stacking energy: -134.474 Base-Backbone interact. energy: -0.664 local terms energy: -137.537569 where: bonds (distance) C4'-P energy: -22.738 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -35.777 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: 4, replica: 4 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -514.442339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.442339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.188117 (E_RNA) where: Base-Base interactions energy: -394.255 where: short stacking energy: -141.464 Base-Backbone interact. energy: 3.202 local terms energy: -127.134701 where: bonds (distance) C4'-P energy: -24.299 bonds (distance) P-C4' energy: -24.482 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -12.083 tors. eta vs tors. theta energy: -36.489 Dist. restrs. and SS energy: 3.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -449.614073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.614073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.615173 (E_RNA) where: Base-Base interactions energy: -341.956 where: short stacking energy: -124.838 Base-Backbone interact. energy: 1.928 local terms energy: -120.587602 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -26.445 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -30.665 Dist. restrs. and SS energy: 11.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -461.431530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.431530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.062878 (E_RNA) where: Base-Base interactions energy: -350.918 where: short stacking energy: -124.891 Base-Backbone interact. energy: -0.426 local terms energy: -111.719057 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -21.506 flat angles C4'-P-C4' energy: -21.222 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -27.948 Dist. restrs. and SS energy: 1.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -452.046629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.046629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.466830 (E_RNA) where: Base-Base interactions energy: -333.980 where: short stacking energy: -119.368 Base-Backbone interact. energy: -0.178 local terms energy: -124.308375 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -32.052 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -9.152 tors. eta vs tors. theta energy: -29.444 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: 8, replica: 3 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -365.794158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.794158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.498563 (E_RNA) where: Base-Base interactions energy: -289.257 where: short stacking energy: -101.543 Base-Backbone interact. energy: 0.411 local terms energy: -87.653087 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -15.975 flat angles C4'-P-C4' energy: -11.690 flat angles P-C4'-P energy: -13.100 tors. eta vs tors. theta energy: -23.089 Dist. restrs. and SS energy: 10.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -394.450065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.450065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.504123 (E_RNA) where: Base-Base interactions energy: -304.163 where: short stacking energy: -103.993 Base-Backbone interact. energy: 8.074 local terms energy: -104.414986 where: bonds (distance) C4'-P energy: -16.672 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -16.495 flat angles P-C4'-P energy: -14.344 tors. eta vs tors. theta energy: -30.777 Dist. restrs. and SS energy: 6.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -396.445139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.445139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.011129 (E_RNA) where: Base-Base interactions energy: -305.288 where: short stacking energy: -99.519 Base-Backbone interact. energy: -0.924 local terms energy: -101.799030 where: bonds (distance) C4'-P energy: -21.740 bonds (distance) P-C4' energy: -19.213 flat angles C4'-P-C4' energy: -24.165 flat angles P-C4'-P energy: -10.628 tors. eta vs tors. theta energy: -26.054 Dist. restrs. and SS energy: 11.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -600.033871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.033871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.251266 (E_RNA) where: Base-Base interactions energy: -431.325 where: short stacking energy: -164.277 Base-Backbone interact. energy: -0.001 local terms energy: -170.295331 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -30.957 flat angles C4'-P-C4' energy: -33.073 flat angles P-C4'-P energy: -27.018 tors. eta vs tors. theta energy: -51.936 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.370 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -539.273467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.273467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.157513 (E_RNA) where: Base-Base interactions energy: -408.876 where: short stacking energy: -146.713 Base-Backbone interact. energy: 2.353 local terms energy: -133.634205 where: bonds (distance) C4'-P energy: -22.225 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -26.434 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -38.223 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: 3, replica: 9 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -532.959150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.959150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.646023 (E_RNA) where: Base-Base interactions energy: -389.865 where: short stacking energy: -137.070 Base-Backbone interact. energy: -1.204 local terms energy: -143.577018 where: bonds (distance) C4'-P energy: -20.957 bonds (distance) P-C4' energy: -30.104 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -36.005 Dist. restrs. and SS energy: 1.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -516.661124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.661124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.843737 (E_RNA) where: Base-Base interactions energy: -390.104 where: short stacking energy: -140.203 Base-Backbone interact. energy: 0.674 local terms energy: -134.414064 where: bonds (distance) C4'-P energy: -20.290 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -27.649 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -36.390 Dist. restrs. and SS energy: 7.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -444.528235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.528235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.789275 (E_RNA) where: Base-Base interactions energy: -331.494 where: short stacking energy: -116.786 Base-Backbone interact. energy: -0.564 local terms energy: -121.732084 where: bonds (distance) C4'-P energy: -18.428 bonds (distance) P-C4' energy: -22.751 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -31.841 Dist. restrs. and SS energy: 9.261 (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: 10 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -455.593090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.593090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.311523 (E_RNA) where: Base-Base interactions energy: -331.185 where: short stacking energy: -118.417 Base-Backbone interact. energy: 2.304 local terms energy: -134.430896 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -30.731 Dist. restrs. and SS energy: 7.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -438.312498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.312498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.756181 (E_RNA) where: Base-Base interactions energy: -340.440 where: short stacking energy: -111.343 Base-Backbone interact. energy: -0.341 local terms energy: -100.975431 where: bonds (distance) C4'-P energy: -18.157 bonds (distance) P-C4' energy: -20.960 flat angles C4'-P-C4' energy: -18.606 flat angles P-C4'-P energy: -13.423 tors. eta vs tors. theta energy: -29.830 Dist. restrs. and SS energy: 3.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -423.900028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.900028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.248089 (E_RNA) where: Base-Base interactions energy: -317.369 where: short stacking energy: -110.352 Base-Backbone interact. energy: 1.192 local terms energy: -113.070685 where: bonds (distance) C4'-P energy: -17.869 bonds (distance) P-C4' energy: -31.868 flat angles C4'-P-C4' energy: -24.414 flat angles P-C4'-P energy: -13.718 tors. eta vs tors. theta energy: -25.202 Dist. restrs. and SS energy: 5.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -368.071148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.071148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.826151 (E_RNA) where: Base-Base interactions energy: -276.184 where: short stacking energy: -95.863 Base-Backbone interact. energy: -0.274 local terms energy: -105.367933 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -21.074 flat angles P-C4'-P energy: -11.841 tors. eta vs tors. theta energy: -23.581 Dist. restrs. and SS energy: 13.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -393.056160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.056160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.281154 (E_RNA) where: Base-Base interactions energy: -307.660 where: short stacking energy: -105.457 Base-Backbone interact. energy: -0.719 local terms energy: -93.902142 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -16.801 flat angles P-C4'-P energy: -14.657 tors. eta vs tors. theta energy: -18.437 Dist. restrs. and SS energy: 9.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -590.661600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.661600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.935759 (E_RNA) where: Base-Base interactions energy: -438.027 where: short stacking energy: -165.533 Base-Backbone interact. energy: -0.001 local terms energy: -152.922266 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -24.555 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -48.194 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -541.269494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.269494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.015361 (E_RNA) where: Base-Base interactions energy: -400.650 where: short stacking energy: -147.160 Base-Backbone interact. energy: -0.670 local terms energy: -141.136906 where: bonds (distance) C4'-P energy: -18.823 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -40.325 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -538.999761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.999761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.303061 (E_RNA) where: Base-Base interactions energy: -397.438 where: short stacking energy: -146.282 Base-Backbone interact. energy: -0.504 local terms energy: -141.360954 where: bonds (distance) C4'-P energy: -27.300 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -37.771 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -518.778901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.778901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.431649 (E_RNA) where: Base-Base interactions energy: -400.121 where: short stacking energy: -135.554 Base-Backbone interact. energy: 3.556 local terms energy: -128.867364 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -33.843 Dist. restrs. and SS energy: 6.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -470.929264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.929264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.917835 (E_RNA) where: Base-Base interactions energy: -364.335 where: short stacking energy: -131.742 Base-Backbone interact. energy: 0.736 local terms energy: -116.319138 where: bonds (distance) C4'-P energy: -17.321 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -26.619 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -32.067 Dist. restrs. and SS energy: 8.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -452.002998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.002998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.892991 (E_RNA) where: Base-Base interactions energy: -337.071 where: short stacking energy: -107.057 Base-Backbone interact. energy: 0.078 local terms energy: -119.900076 where: bonds (distance) C4'-P energy: -17.946 bonds (distance) P-C4' energy: -31.394 flat angles C4'-P-C4' energy: -27.467 flat angles P-C4'-P energy: -14.294 tors. eta vs tors. theta energy: -28.800 Dist. restrs. and SS energy: 4.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -461.138699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.138699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.184595 (E_RNA) where: Base-Base interactions energy: -357.337 where: short stacking energy: -122.739 Base-Backbone interact. energy: -0.192 local terms energy: -106.655329 where: bonds (distance) C4'-P energy: -22.137 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -23.823 flat angles P-C4'-P energy: -2.689 tors. eta vs tors. theta energy: -31.134 Dist. restrs. and SS energy: 3.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -424.253562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.253562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.646821 (E_RNA) where: Base-Base interactions energy: -318.929 where: short stacking energy: -99.651 Base-Backbone interact. energy: 5.206 local terms energy: -112.924000 where: bonds (distance) C4'-P energy: -26.406 bonds (distance) P-C4' energy: -20.386 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -13.961 tors. eta vs tors. theta energy: -25.004 Dist. restrs. and SS energy: 2.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -365.275465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.275465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.868255 (E_RNA) where: Base-Base interactions energy: -264.807 where: short stacking energy: -88.708 Base-Backbone interact. energy: -0.548 local terms energy: -108.281428 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -18.873 flat angles P-C4'-P energy: -16.016 tors. eta vs tors. theta energy: -24.866 Dist. restrs. and SS energy: 7.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.768 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -381.826762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.826762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.536490 (E_RNA) where: Base-Base interactions energy: -288.358 where: short stacking energy: -100.060 Base-Backbone interact. energy: -1.363 local terms energy: -98.814949 where: bonds (distance) C4'-P energy: -18.387 bonds (distance) P-C4' energy: -18.057 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -9.801 tors. eta vs tors. theta energy: -25.108 Dist. restrs. and SS energy: 6.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -596.116723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.116723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.186015 (E_RNA) where: Base-Base interactions energy: -431.681 where: short stacking energy: -160.462 Base-Backbone interact. energy: -0.001 local terms energy: -164.503247 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -30.238 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -51.496 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: 9 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -549.703983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.703983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.315603 (E_RNA) where: Base-Base interactions energy: -397.574 where: short stacking energy: -143.998 Base-Backbone interact. energy: -0.310 local terms energy: -152.431781 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -32.697 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -37.046 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -551.312783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.312783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.076247 (E_RNA) where: Base-Base interactions energy: -403.141 where: short stacking energy: -142.407 Base-Backbone interact. energy: -0.011 local terms energy: -149.476771 where: bonds (distance) C4'-P energy: -27.077 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -43.027 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -487.689611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.689611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.543266 (E_RNA) where: Base-Base interactions energy: -353.199 where: short stacking energy: -127.765 Base-Backbone interact. energy: -0.405 local terms energy: -138.939095 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -30.922 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -16.336 tors. eta vs tors. theta energy: -37.128 Dist. restrs. and SS energy: 4.854 (S_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: 43 Temperature: 1.100000 Total energy: -502.088729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.088729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.752006 (E_RNA) where: Base-Base interactions energy: -373.837 where: short stacking energy: -132.676 Base-Backbone interact. energy: 1.271 local terms energy: -135.185916 where: bonds (distance) C4'-P energy: -25.135 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -36.971 Dist. restrs. and SS energy: 5.663 (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: 6 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -450.699959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.699959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.334612 (E_RNA) where: Base-Base interactions energy: -341.607 where: short stacking energy: -120.677 Base-Backbone interact. energy: 3.286 local terms energy: -115.013375 where: bonds (distance) C4'-P energy: -24.634 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -23.215 flat angles P-C4'-P energy: -14.227 tors. eta vs tors. theta energy: -29.437 Dist. restrs. and SS energy: 2.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -439.524162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.524162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.339715 (E_RNA) where: Base-Base interactions energy: -324.654 where: short stacking energy: -113.855 Base-Backbone interact. energy: -0.386 local terms energy: -120.299456 where: bonds (distance) C4'-P energy: -27.305 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -28.303 flat angles P-C4'-P energy: -13.159 tors. eta vs tors. theta energy: -27.423 Dist. restrs. and SS energy: 5.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -431.605179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.605179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.686800 (E_RNA) where: Base-Base interactions energy: -320.328 where: short stacking energy: -113.264 Base-Backbone interact. energy: -0.177 local terms energy: -117.181858 where: bonds (distance) C4'-P energy: -19.656 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -24.161 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -30.217 Dist. restrs. and SS energy: 6.082 (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: 3 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -382.825420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.825420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.168087 (E_RNA) where: Base-Base interactions energy: -283.945 where: short stacking energy: -100.251 Base-Backbone interact. energy: -2.223 local terms energy: -106.999811 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -28.365 flat angles C4'-P-C4' energy: -26.521 flat angles P-C4'-P energy: -8.559 tors. eta vs tors. theta energy: -23.348 Dist. restrs. and SS energy: 10.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -386.237706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.237706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.144358 (E_RNA) where: Base-Base interactions energy: -277.156 where: short stacking energy: -93.466 Base-Backbone interact. energy: 2.796 local terms energy: -119.784301 where: bonds (distance) C4'-P energy: -29.760 bonds (distance) P-C4' energy: -22.318 flat angles C4'-P-C4' energy: -23.679 flat angles P-C4'-P energy: -16.758 tors. eta vs tors. theta energy: -27.270 Dist. restrs. and SS energy: 7.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -599.708313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.708313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.343650 (E_RNA) where: Base-Base interactions energy: -438.761 where: short stacking energy: -163.350 Base-Backbone interact. energy: -0.166 local terms energy: -161.416578 where: bonds (distance) C4'-P energy: -22.486 bonds (distance) P-C4' energy: -30.564 flat angles C4'-P-C4' energy: -34.068 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -51.268 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: 2, replica: 9 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -553.566334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.566334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.304977 (E_RNA) where: Base-Base interactions energy: -407.372 where: short stacking energy: -147.900 Base-Backbone interact. energy: 1.621 local terms energy: -149.553906 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -29.763 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -25.868 tors. eta vs tors. theta energy: -38.921 Dist. restrs. and SS energy: 1.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -547.086390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.086390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.047926 (E_RNA) where: Base-Base interactions energy: -399.400 where: short stacking energy: -140.425 Base-Backbone interact. energy: 0.278 local terms energy: -149.926249 where: bonds (distance) C4'-P energy: -29.012 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -40.177 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: 4, replica: 10 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -489.707671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.707671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.250979 (E_RNA) where: Base-Base interactions energy: -362.833 where: short stacking energy: -129.349 Base-Backbone interact. energy: 0.834 local terms energy: -131.252133 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -18.936 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -32.855 Dist. restrs. and SS energy: 3.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -506.249198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.249198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.230120 (E_RNA) where: Base-Base interactions energy: -379.634 where: short stacking energy: -128.655 Base-Backbone interact. energy: -0.099 local terms energy: -130.496656 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -29.865 flat angles P-C4'-P energy: -15.968 tors. eta vs tors. theta energy: -37.020 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: 6, replica: 6 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -459.804675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.804675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.652945 (E_RNA) where: Base-Base interactions energy: -350.042 where: short stacking energy: -119.568 Base-Backbone interact. energy: -0.045 local terms energy: -114.565747 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -32.289 flat angles C4'-P-C4' energy: -25.643 flat angles P-C4'-P energy: -11.864 tors. eta vs tors. theta energy: -21.880 Dist. restrs. and SS energy: 4.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -493.622020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.622020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.142172 (E_RNA) where: Base-Base interactions energy: -364.637 where: short stacking energy: -132.595 Base-Backbone interact. energy: 0.388 local terms energy: -131.892666 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -32.750 Dist. restrs. and SS energy: 2.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -412.894081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.894081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.454429 (E_RNA) where: Base-Base interactions energy: -303.666 where: short stacking energy: -112.085 Base-Backbone interact. energy: -0.015 local terms energy: -117.773514 where: bonds (distance) C4'-P energy: -22.784 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -26.696 flat angles P-C4'-P energy: -17.581 tors. eta vs tors. theta energy: -27.126 Dist. restrs. and SS energy: 8.560 (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: 7 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -396.033148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.033148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.150290 (E_RNA) where: Base-Base interactions energy: -298.683 where: short stacking energy: -108.667 Base-Backbone interact. energy: 0.979 local terms energy: -109.446350 where: bonds (distance) C4'-P energy: -23.193 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -23.939 flat angles P-C4'-P energy: -13.726 tors. eta vs tors. theta energy: -26.788 Dist. restrs. and SS energy: 11.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -371.116072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.116072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.109007 (E_RNA) where: Base-Base interactions energy: -272.368 where: short stacking energy: -91.728 Base-Backbone interact. energy: -0.226 local terms energy: -109.515153 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -24.133 flat angles C4'-P-C4' energy: -24.953 flat angles P-C4'-P energy: -12.214 tors. eta vs tors. theta energy: -20.362 Dist. restrs. and SS energy: 10.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -597.534286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.534286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.175755 (E_RNA) where: Base-Base interactions energy: -431.794 where: short stacking energy: -162.501 Base-Backbone interact. energy: -0.292 local terms energy: -166.090060 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -32.136 flat angles C4'-P-C4' energy: -33.226 flat angles P-C4'-P energy: -25.877 tors. eta vs tors. theta energy: -50.010 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: 2, replica: 9 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -545.831302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.831302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.860770 (E_RNA) where: Base-Base interactions energy: -392.608 where: short stacking energy: -148.035 Base-Backbone interact. energy: -1.427 local terms energy: -152.826153 where: bonds (distance) C4'-P energy: -32.816 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -38.896 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -548.833721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.833721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.423121 (E_RNA) where: Base-Base interactions energy: -402.653 where: short stacking energy: -146.418 Base-Backbone interact. energy: -0.010 local terms energy: -147.464148 where: bonds (distance) C4'-P energy: -28.663 bonds (distance) P-C4' energy: -32.213 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -39.390 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -509.177259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.177259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.598521 (E_RNA) where: Base-Base interactions energy: -368.486 where: short stacking energy: -128.783 Base-Backbone interact. energy: 0.944 local terms energy: -147.056935 where: bonds (distance) C4'-P energy: -30.941 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -37.145 Dist. restrs. and SS energy: 5.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -475.999579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.999579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.442707 (E_RNA) where: Base-Base interactions energy: -354.225 where: short stacking energy: -124.527 Base-Backbone interact. energy: 2.543 local terms energy: -129.760979 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -23.046 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -32.302 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: 6, replica: 1 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -520.469385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.469385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.337965 (E_RNA) where: Base-Base interactions energy: -398.849 where: short stacking energy: -140.484 Base-Backbone interact. energy: 0.745 local terms energy: -123.233463 where: bonds (distance) C4'-P energy: -18.073 bonds (distance) P-C4' energy: -18.594 flat angles C4'-P-C4' energy: -26.394 flat angles P-C4'-P energy: -20.212 tors. eta vs tors. theta energy: -39.961 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -468.113562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.113562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.701582 (E_RNA) where: Base-Base interactions energy: -359.146 where: short stacking energy: -121.530 Base-Backbone interact. energy: 3.734 local terms energy: -116.288987 where: bonds (distance) C4'-P energy: -21.015 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -25.454 flat angles P-C4'-P energy: -16.813 tors. eta vs tors. theta energy: -26.259 Dist. restrs. and SS energy: 3.588 (S_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: 45 Temperature: 1.250000 Total energy: -398.934708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.934708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.117971 (E_RNA) where: Base-Base interactions energy: -302.617 where: short stacking energy: -107.893 Base-Backbone interact. energy: 0.796 local terms energy: -105.297210 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -20.794 flat angles C4'-P-C4' energy: -20.259 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -23.873 Dist. restrs. and SS energy: 8.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -395.077732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.077732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.910525 (E_RNA) where: Base-Base interactions energy: -287.070 where: short stacking energy: -112.122 Base-Backbone interact. energy: -0.115 local terms energy: -121.725166 where: bonds (distance) C4'-P energy: -31.534 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -23.536 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: -25.426 Dist. restrs. and SS energy: 13.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -372.557034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.557034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.407383 (E_RNA) where: Base-Base interactions energy: -293.872 where: short stacking energy: -93.576 Base-Backbone interact. energy: 5.946 local terms energy: -98.481749 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -20.580 flat angles C4'-P-C4' energy: -23.509 flat angles P-C4'-P energy: -11.097 tors. eta vs tors. theta energy: -22.920 Dist. restrs. and SS energy: 13.850 (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: 8 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -602.668022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.668022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.886502 (E_RNA) where: Base-Base interactions energy: -442.635 where: short stacking energy: -165.173 Base-Backbone interact. energy: -0.123 local terms energy: -160.190372 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -35.272 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -50.702 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -555.580634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.580634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.706898 (E_RNA) where: Base-Base interactions energy: -413.490 where: short stacking energy: -153.304 Base-Backbone interact. energy: -1.046 local terms energy: -143.170853 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -30.672 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -38.533 Dist. restrs. and SS energy: 2.126 (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: 5 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -541.960157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.960157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.223581 (E_RNA) where: Base-Base interactions energy: -395.542 where: short stacking energy: -143.193 Base-Backbone interact. energy: -0.131 local terms energy: -146.574663 where: bonds (distance) C4'-P energy: -29.873 bonds (distance) P-C4' energy: -29.265 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -39.828 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -511.610293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.610293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.633323 (E_RNA) where: Base-Base interactions energy: -381.441 where: short stacking energy: -140.006 Base-Backbone interact. energy: -0.330 local terms energy: -132.862105 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -36.919 Dist. restrs. and SS energy: 3.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -537.075993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.075993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.065048 (E_RNA) where: Base-Base interactions energy: -409.486 where: short stacking energy: -149.503 Base-Backbone interact. energy: 1.669 local terms energy: -130.248295 where: bonds (distance) C4'-P energy: -27.761 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -34.634 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: 6, replica: 10 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -453.265327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.265327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.176717 (E_RNA) where: Base-Base interactions energy: -333.263 where: short stacking energy: -122.408 Base-Backbone interact. energy: -0.318 local terms energy: -124.595696 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -28.291 Dist. restrs. and SS energy: 4.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -458.873579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.873579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.957556 (E_RNA) where: Base-Base interactions energy: -343.909 where: short stacking energy: -121.660 Base-Backbone interact. energy: 1.920 local terms energy: -119.969213 where: bonds (distance) C4'-P energy: -18.843 bonds (distance) P-C4' energy: -31.267 flat angles C4'-P-C4' energy: -26.085 flat angles P-C4'-P energy: -16.407 tors. eta vs tors. theta energy: -27.367 Dist. restrs. and SS energy: 3.084 (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: 7 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -425.126132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.126132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.705141 (E_RNA) where: Base-Base interactions energy: -309.146 where: short stacking energy: -104.704 Base-Backbone interact. energy: -0.169 local terms energy: -125.390576 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -22.197 Dist. restrs. and SS energy: 9.579 (S_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: 46 Temperature: 1.300000 Total energy: -394.353004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.353004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.687891 (E_RNA) where: Base-Base interactions energy: -272.515 where: short stacking energy: -98.207 Base-Backbone interact. energy: -1.530 local terms energy: -132.643077 where: bonds (distance) C4'-P energy: -29.710 bonds (distance) P-C4' energy: -28.886 flat angles C4'-P-C4' energy: -24.676 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -29.847 Dist. restrs. and SS energy: 12.335 (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: 46 Temperature: 1.350000 Total energy: -363.596316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.596316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.929448 (E_RNA) where: Base-Base interactions energy: -276.164 where: short stacking energy: -97.220 Base-Backbone interact. energy: -0.105 local terms energy: -99.660026 where: bonds (distance) C4'-P energy: -17.752 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -24.442 flat angles P-C4'-P energy: -14.074 tors. eta vs tors. theta energy: -19.577 Dist. restrs. and SS energy: 12.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -596.226185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.226185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.432699 (E_RNA) where: Base-Base interactions energy: -436.819 where: short stacking energy: -167.760 Base-Backbone interact. energy: -0.002 local terms energy: -159.696845 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -51.301 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -550.961134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.961134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.601544 (E_RNA) where: Base-Base interactions energy: -405.766 where: short stacking energy: -148.386 Base-Backbone interact. energy: -0.059 local terms energy: -145.805601 where: bonds (distance) C4'-P energy: -26.464 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -39.923 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -543.487889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.487889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.166278 (E_RNA) where: Base-Base interactions energy: -407.120 where: short stacking energy: -153.327 Base-Backbone interact. energy: 0.855 local terms energy: -138.900945 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -30.910 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -18.392 tors. eta vs tors. theta energy: -36.145 Dist. restrs. and SS energy: 1.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -552.079692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.079692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.863115 (E_RNA) where: Base-Base interactions energy: -416.124 where: short stacking energy: -151.920 Base-Backbone interact. energy: 0.894 local terms energy: -137.632766 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -38.228 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: 47 Temperature: 1.100000 Total energy: -500.218392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.218392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.735087 (E_RNA) where: Base-Base interactions energy: -372.287 where: short stacking energy: -132.308 Base-Backbone interact. energy: 0.422 local terms energy: -130.870120 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -30.306 flat angles C4'-P-C4' energy: -24.548 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -34.851 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: 6, replica: 6 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -446.257804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.257804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.755933 (E_RNA) where: Base-Base interactions energy: -337.740 where: short stacking energy: -125.995 Base-Backbone interact. energy: -1.069 local terms energy: -120.313721 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -21.910 flat angles C4'-P-C4' energy: -24.245 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -34.611 Dist. restrs. and SS energy: 12.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -460.294348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.294348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.414273 (E_RNA) where: Base-Base interactions energy: -326.002 where: short stacking energy: -117.653 Base-Backbone interact. energy: -0.222 local terms energy: -140.190024 where: bonds (distance) C4'-P energy: -28.149 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -34.150 Dist. restrs. and SS energy: 6.120 (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: 2 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -424.010691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.010691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.101505 (E_RNA) where: Base-Base interactions energy: -318.596 where: short stacking energy: -96.126 Base-Backbone interact. energy: 3.242 local terms energy: -113.747665 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -21.726 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -16.430 tors. eta vs tors. theta energy: -23.617 Dist. restrs. and SS energy: 5.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -401.040508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.040508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.640423 (E_RNA) where: Base-Base interactions energy: -298.761 where: short stacking energy: -101.250 Base-Backbone interact. energy: 0.122 local terms energy: -112.000995 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -19.137 flat angles C4'-P-C4' energy: -22.522 flat angles P-C4'-P energy: -13.937 tors. eta vs tors. theta energy: -29.380 Dist. restrs. and SS energy: 9.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -345.413371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.413371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.076788 (E_RNA) where: Base-Base interactions energy: -258.389 where: short stacking energy: -86.662 Base-Backbone interact. energy: 0.020 local terms energy: -99.707077 where: bonds (distance) C4'-P energy: -27.836 bonds (distance) P-C4' energy: -12.244 flat angles C4'-P-C4' energy: -19.257 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -20.326 Dist. restrs. and SS energy: 12.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -596.847786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.847786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.211275 (E_RNA) where: Base-Base interactions energy: -426.142 where: short stacking energy: -158.727 Base-Backbone interact. energy: -0.041 local terms energy: -171.027743 where: bonds (distance) C4'-P energy: -29.528 bonds (distance) P-C4' energy: -32.402 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -27.078 tors. eta vs tors. theta energy: -49.481 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: 48 Temperature: 0.950000 Total energy: -543.841413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.841413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.067190 (E_RNA) where: Base-Base interactions energy: -408.880 where: short stacking energy: -139.134 Base-Backbone interact. energy: -0.330 local terms energy: -134.857863 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -26.749 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -39.925 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: 1 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -562.080918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.080918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.684560 (E_RNA) where: Base-Base interactions energy: -419.182 where: short stacking energy: -153.422 Base-Backbone interact. energy: -1.528 local terms energy: -141.973677 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -24.816 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -25.342 tors. eta vs tors. theta energy: -36.483 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -525.775611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.775611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.604785 (E_RNA) where: Base-Base interactions energy: -385.533 where: short stacking energy: -137.551 Base-Backbone interact. energy: 0.193 local terms energy: -141.264430 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -32.969 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -17.350 tors. eta vs tors. theta energy: -32.688 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -507.583685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.583685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.301322 (E_RNA) where: Base-Base interactions energy: -377.292 where: short stacking energy: -139.274 Base-Backbone interact. energy: -0.165 local terms energy: -133.844509 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -25.464 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -33.871 Dist. restrs. and SS energy: 3.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -468.444904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.444904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.620287 (E_RNA) where: Base-Base interactions energy: -351.855 where: short stacking energy: -122.459 Base-Backbone interact. energy: -0.752 local terms energy: -119.012931 where: bonds (distance) C4'-P energy: -24.242 bonds (distance) P-C4' energy: -30.116 flat angles C4'-P-C4' energy: -24.823 flat angles P-C4'-P energy: -14.141 tors. eta vs tors. theta energy: -25.690 Dist. restrs. and SS energy: 3.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -447.325794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.325794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.163163 (E_RNA) where: Base-Base interactions energy: -332.737 where: short stacking energy: -117.618 Base-Backbone interact. energy: 0.412 local terms energy: -122.837512 where: bonds (distance) C4'-P energy: -20.013 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -35.321 Dist. restrs. and SS energy: 7.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -417.333990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.333990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.939389 (E_RNA) where: Base-Base interactions energy: -309.224 where: short stacking energy: -109.851 Base-Backbone interact. energy: 0.418 local terms energy: -118.133673 where: bonds (distance) C4'-P energy: -18.053 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -24.679 flat angles P-C4'-P energy: -19.895 tors. eta vs tors. theta energy: -28.919 Dist. restrs. and SS energy: 9.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -418.424580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.424580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.568029 (E_RNA) where: Base-Base interactions energy: -317.795 where: short stacking energy: -112.871 Base-Backbone interact. energy: 1.000 local terms energy: -109.773660 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -21.209 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -5.817 tors. eta vs tors. theta energy: -27.428 Dist. restrs. and SS energy: 8.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -365.645741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.645741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.679820 (E_RNA) where: Base-Base interactions energy: -282.837 where: short stacking energy: -91.628 Base-Backbone interact. energy: -0.563 local terms energy: -88.280172 where: bonds (distance) C4'-P energy: -16.944 bonds (distance) P-C4' energy: -17.498 flat angles C4'-P-C4' energy: -20.340 flat angles P-C4'-P energy: -12.867 tors. eta vs tors. theta energy: -20.631 Dist. restrs. and SS energy: 6.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -599.283357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.283357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.651921 (E_RNA) where: Base-Base interactions energy: -438.202 where: short stacking energy: -169.072 Base-Backbone interact. energy: -0.004 local terms energy: -161.445932 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -30.308 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -49.907 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -564.210559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.210559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.871423 (E_RNA) where: Base-Base interactions energy: -413.399 where: short stacking energy: -148.216 Base-Backbone interact. energy: 1.184 local terms energy: -152.657089 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -29.413 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -41.021 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: 3, replica: 5 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -540.929657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.929657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.200268 (E_RNA) where: Base-Base interactions energy: -409.207 where: short stacking energy: -146.063 Base-Backbone interact. energy: -0.430 local terms energy: -131.563489 where: bonds (distance) C4'-P energy: -21.223 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -15.368 tors. eta vs tors. theta energy: -38.836 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -545.367547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.367547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.377702 (E_RNA) where: Base-Base interactions energy: -400.476 where: short stacking energy: -141.803 Base-Backbone interact. energy: -0.037 local terms energy: -145.865001 where: bonds (distance) C4'-P energy: -31.107 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -35.857 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -485.095538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.095538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.071011 (E_RNA) where: Base-Base interactions energy: -359.208 where: short stacking energy: -137.565 Base-Backbone interact. energy: 3.158 local terms energy: -133.020518 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -35.837 Dist. restrs. and SS energy: 3.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -479.240076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.240076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.602725 (E_RNA) where: Base-Base interactions energy: -363.396 where: short stacking energy: -120.292 Base-Backbone interact. energy: 0.713 local terms energy: -119.931613 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -25.976 flat angles P-C4'-P energy: -13.590 tors. eta vs tors. theta energy: -30.857 Dist. restrs. and SS energy: 3.363 (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: 49 Temperature: 1.200000 Total energy: -436.503885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.503885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.703796 (E_RNA) where: Base-Base interactions energy: -326.345 where: short stacking energy: -105.262 Base-Backbone interact. energy: 2.766 local terms energy: -123.124532 where: bonds (distance) C4'-P energy: -25.404 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -27.785 Dist. restrs. and SS energy: 10.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -390.302067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.302067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.673754 (E_RNA) where: Base-Base interactions energy: -297.929 where: short stacking energy: -102.945 Base-Backbone interact. energy: -0.258 local terms energy: -99.486824 where: bonds (distance) C4'-P energy: -17.384 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -14.843 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -24.680 Dist. restrs. and SS energy: 7.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -388.051855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.051855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.929076 (E_RNA) where: Base-Base interactions energy: -291.553 where: short stacking energy: -100.895 Base-Backbone interact. energy: -1.431 local terms energy: -104.945821 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -23.929 flat angles P-C4'-P energy: -12.540 tors. eta vs tors. theta energy: -22.586 Dist. restrs. and SS energy: 9.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -367.506266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.506266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.922528 (E_RNA) where: Base-Base interactions energy: -272.582 where: short stacking energy: -89.182 Base-Backbone interact. energy: 1.175 local terms energy: -102.514831 where: bonds (distance) C4'-P energy: -12.981 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -24.587 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -16.349 Dist. restrs. and SS energy: 6.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -603.923837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.923837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.009823 (E_RNA) where: Base-Base interactions energy: -434.312 where: short stacking energy: -166.956 Base-Backbone interact. energy: -0.041 local terms energy: -169.656808 where: bonds (distance) C4'-P energy: -29.326 bonds (distance) P-C4' energy: -33.328 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: -50.592 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -574.207810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.207810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.864142 (E_RNA) where: Base-Base interactions energy: -418.671 where: short stacking energy: -153.297 Base-Backbone interact. energy: -0.076 local terms energy: -156.117367 where: bonds (distance) C4'-P energy: -33.890 bonds (distance) P-C4' energy: -29.344 flat angles C4'-P-C4' energy: -28.636 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -39.526 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: 3, replica: 5 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -554.667439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.667439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.794935 (E_RNA) where: Base-Base interactions energy: -408.415 where: short stacking energy: -147.903 Base-Backbone interact. energy: 2.766 local terms energy: -149.145233 where: bonds (distance) C4'-P energy: -27.504 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -42.216 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: 9 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -541.305701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.305701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.243579 (E_RNA) where: Base-Base interactions energy: -391.800 where: short stacking energy: -145.104 Base-Backbone interact. energy: -0.010 local terms energy: -150.433280 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -35.823 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -38.179 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -503.557400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.557400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.341071 (E_RNA) where: Base-Base interactions energy: -385.682 where: short stacking energy: -126.103 Base-Backbone interact. energy: 1.185 local terms energy: -121.198321 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -19.089 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -16.283 tors. eta vs tors. theta energy: -29.648 Dist. restrs. and SS energy: 1.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -482.676029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.676029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.117252 (E_RNA) where: Base-Base interactions energy: -345.702 where: short stacking energy: -123.086 Base-Backbone interact. energy: -0.025 local terms energy: -140.390291 where: bonds (distance) C4'-P energy: -24.332 bonds (distance) P-C4' energy: -31.283 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -34.083 Dist. restrs. and SS energy: 3.441 (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: 2 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -416.240512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.240512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.490915 (E_RNA) where: Base-Base interactions energy: -311.920 where: short stacking energy: -108.925 Base-Backbone interact. energy: 0.744 local terms energy: -119.315019 where: bonds (distance) C4'-P energy: -21.193 bonds (distance) P-C4' energy: -23.503 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: -26.223 Dist. restrs. and SS energy: 14.250 (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: 50 Temperature: 1.250000 Total energy: -428.996837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.996837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.708357 (E_RNA) where: Base-Base interactions energy: -316.734 where: short stacking energy: -113.626 Base-Backbone interact. energy: -1.028 local terms energy: -118.945652 where: bonds (distance) C4'-P energy: -15.000 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -27.326 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: -33.916 Dist. restrs. and SS energy: 7.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -392.908363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.908363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.701671 (E_RNA) where: Base-Base interactions energy: -302.206 where: short stacking energy: -98.701 Base-Backbone interact. energy: 1.907 local terms energy: -101.402631 where: bonds (distance) C4'-P energy: -21.906 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -23.454 flat angles P-C4'-P energy: -9.142 tors. eta vs tors. theta energy: -20.334 Dist. restrs. and SS energy: 8.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -359.415237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.415237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.632034 (E_RNA) where: Base-Base interactions energy: -259.542 where: short stacking energy: -91.317 Base-Backbone interact. energy: -0.768 local terms energy: -110.322288 where: bonds (distance) C4'-P energy: -17.993 bonds (distance) P-C4' energy: -27.790 flat angles C4'-P-C4' energy: -26.535 flat angles P-C4'-P energy: -16.936 tors. eta vs tors. theta energy: -21.068 Dist. restrs. and SS energy: 11.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -604.784452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.784452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.095359 (E_RNA) where: Base-Base interactions energy: -434.587 where: short stacking energy: -164.062 Base-Backbone interact. energy: -0.003 local terms energy: -170.797294 where: bonds (distance) C4'-P energy: -29.434 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -27.568 tors. eta vs tors. theta energy: -51.621 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -570.338282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.338282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.677616 (E_RNA) where: Base-Base interactions energy: -419.427 where: short stacking energy: -152.709 Base-Backbone interact. energy: -1.493 local terms energy: -149.757553 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -26.176 tors. eta vs tors. theta energy: -39.490 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: 5 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -541.112796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.112796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.648108 (E_RNA) where: Base-Base interactions energy: -398.707 where: short stacking energy: -144.992 Base-Backbone interact. energy: -0.027 local terms energy: -143.914447 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -40.434 Dist. restrs. and SS energy: 1.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -529.745723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.745723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.253277 (E_RNA) where: Base-Base interactions energy: -392.763 where: short stacking energy: -143.267 Base-Backbone interact. energy: -1.133 local terms energy: -138.357251 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -40.368 Dist. restrs. and SS energy: 2.508 (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: 6 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -490.331711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.331711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.603301 (E_RNA) where: Base-Base interactions energy: -373.797 where: short stacking energy: -122.723 Base-Backbone interact. energy: -0.227 local terms energy: -117.742492 where: bonds (distance) C4'-P energy: -18.235 bonds (distance) P-C4' energy: -33.585 flat angles C4'-P-C4' energy: -24.820 flat angles P-C4'-P energy: -14.610 tors. eta vs tors. theta energy: -26.492 Dist. restrs. and SS energy: 1.272 (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: 4 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -492.412711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.412711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.365700 (E_RNA) where: Base-Base interactions energy: -369.015 where: short stacking energy: -121.800 Base-Backbone interact. energy: -0.438 local terms energy: -128.890653 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -19.841 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -31.464 Dist. restrs. and SS energy: 1.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.978 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -409.532170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.532170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.487661 (E_RNA) where: Base-Base interactions energy: -303.756 where: short stacking energy: -110.800 Base-Backbone interact. energy: -0.808 local terms energy: -110.923772 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -21.589 flat angles C4'-P-C4' energy: -25.708 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -22.439 Dist. restrs. and SS energy: 5.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -432.454702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.454702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.402085 (E_RNA) where: Base-Base interactions energy: -319.338 where: short stacking energy: -95.886 Base-Backbone interact. energy: 1.626 local terms energy: -120.690049 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -26.791 flat angles P-C4'-P energy: -14.448 tors. eta vs tors. theta energy: -26.173 Dist. restrs. and SS energy: 5.947 (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: 7 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -385.537528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.537528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.446869 (E_RNA) where: Base-Base interactions energy: -287.755 where: short stacking energy: -106.207 Base-Backbone interact. energy: 2.140 local terms energy: -111.831492 where: bonds (distance) C4'-P energy: -27.155 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -21.446 flat angles P-C4'-P energy: -17.530 tors. eta vs tors. theta energy: -22.866 Dist. restrs. and SS energy: 11.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -385.435044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.435044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.717694 (E_RNA) where: Base-Base interactions energy: -288.933 where: short stacking energy: -97.061 Base-Backbone interact. energy: -0.035 local terms energy: -105.749496 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -18.132 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -22.731 Dist. restrs. and SS energy: 9.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -594.878140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.878140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.279656 (E_RNA) where: Base-Base interactions energy: -434.753 where: short stacking energy: -168.374 Base-Backbone interact. energy: -0.006 local terms energy: -160.520603 where: bonds (distance) C4'-P energy: -30.233 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -51.998 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -567.086315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.086315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.796758 (E_RNA) where: Base-Base interactions energy: -426.975 where: short stacking energy: -158.267 Base-Backbone interact. energy: -0.560 local terms energy: -140.261887 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -22.206 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -39.141 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: 3, replica: 9 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -551.187903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.187903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.876293 (E_RNA) where: Base-Base interactions energy: -411.370 where: short stacking energy: -150.515 Base-Backbone interact. energy: -0.238 local terms energy: -140.267836 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -39.150 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -537.824909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.824909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.167871 (E_RNA) where: Base-Base interactions energy: -396.131 where: short stacking energy: -140.370 Base-Backbone interact. energy: 0.353 local terms energy: -143.750812 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -40.925 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -485.877603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.877603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.564838 (E_RNA) where: Base-Base interactions energy: -365.353 where: short stacking energy: -123.372 Base-Backbone interact. energy: 0.540 local terms energy: -123.751171 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -22.710 flat angles C4'-P-C4' energy: -27.965 flat angles P-C4'-P energy: -16.448 tors. eta vs tors. theta energy: -28.275 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: 4 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -483.882939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.882939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.271318 (E_RNA) where: Base-Base interactions energy: -354.644 where: short stacking energy: -127.610 Base-Backbone interact. energy: -0.516 local terms energy: -130.110829 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -28.116 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -31.504 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -465.535392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.535392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.217141 (E_RNA) where: Base-Base interactions energy: -351.416 where: short stacking energy: -121.605 Base-Backbone interact. energy: 1.793 local terms energy: -126.593885 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -22.442 flat angles C4'-P-C4' energy: -24.386 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -31.923 Dist. restrs. and SS energy: 10.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -388.876925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.876925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.789858 (E_RNA) where: Base-Base interactions energy: -299.484 where: short stacking energy: -90.137 Base-Backbone interact. energy: 3.053 local terms energy: -100.358598 where: bonds (distance) C4'-P energy: -17.821 bonds (distance) P-C4' energy: -21.508 flat angles C4'-P-C4' energy: -26.597 flat angles P-C4'-P energy: -11.386 tors. eta vs tors. theta energy: -23.047 Dist. restrs. and SS energy: 7.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -341.493581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.493581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.319206 (E_RNA) where: Base-Base interactions energy: -251.738 where: short stacking energy: -76.544 Base-Backbone interact. energy: 0.474 local terms energy: -100.054539 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -16.039 flat angles C4'-P-C4' energy: -22.411 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -19.293 Dist. restrs. and SS energy: 9.826 (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: 7 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -353.830478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.830478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.188529 (E_RNA) where: Base-Base interactions energy: -266.069 where: short stacking energy: -88.078 Base-Backbone interact. energy: -1.686 local terms energy: -95.433099 where: bonds (distance) C4'-P energy: -23.683 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -23.036 flat angles P-C4'-P energy: -8.833 tors. eta vs tors. theta energy: -22.119 Dist. restrs. and SS energy: 9.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -604.904939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.904939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.152308 (E_RNA) where: Base-Base interactions energy: -432.048 where: short stacking energy: -165.654 Base-Backbone interact. energy: -0.157 local terms energy: -172.947343 where: bonds (distance) C4'-P energy: -32.533 bonds (distance) P-C4' energy: -33.880 flat angles C4'-P-C4' energy: -33.472 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -48.061 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -567.505041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.505041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.014286 (E_RNA) where: Base-Base interactions energy: -424.112 where: short stacking energy: -149.750 Base-Backbone interact. energy: 1.221 local terms energy: -145.123493 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -33.896 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -42.566 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -542.615897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.615897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.497868 (E_RNA) where: Base-Base interactions energy: -404.099 where: short stacking energy: -146.380 Base-Backbone interact. energy: 1.721 local terms energy: -142.119915 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -39.884 Dist. restrs. and SS energy: 1.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -504.538949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.538949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.453338 (E_RNA) where: Base-Base interactions energy: -376.567 where: short stacking energy: -130.466 Base-Backbone interact. energy: -1.250 local terms energy: -128.636684 where: bonds (distance) C4'-P energy: -25.595 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -24.698 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -27.656 Dist. restrs. and SS energy: 1.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -520.896690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.896690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.565302 (E_RNA) where: Base-Base interactions energy: -386.712 where: short stacking energy: -145.610 Base-Backbone interact. energy: 0.479 local terms energy: -137.428288 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -39.129 Dist. restrs. and SS energy: 2.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -493.381203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.381203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.172801 (E_RNA) where: Base-Base interactions energy: -366.001 where: short stacking energy: -129.352 Base-Backbone interact. energy: -0.800 local terms energy: -128.371791 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -27.953 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -33.497 Dist. restrs. and SS energy: 1.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -464.848115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.848115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.488667 (E_RNA) where: Base-Base interactions energy: -351.841 where: short stacking energy: -115.849 Base-Backbone interact. energy: 1.336 local terms energy: -116.984241 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -31.290 flat angles C4'-P-C4' energy: -24.211 flat angles P-C4'-P energy: -9.725 tors. eta vs tors. theta energy: -31.169 Dist. restrs. and SS energy: 2.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -399.690892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.690892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.411181 (E_RNA) where: Base-Base interactions energy: -293.294 where: short stacking energy: -92.372 Base-Backbone interact. energy: 2.104 local terms energy: -117.220439 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -18.023 Dist. restrs. and SS energy: 8.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -358.991386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.991386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.748775 (E_RNA) where: Base-Base interactions energy: -263.045 where: short stacking energy: -78.690 Base-Backbone interact. energy: 0.082 local terms energy: -105.786062 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -21.319 flat angles C4'-P-C4' energy: -25.424 flat angles P-C4'-P energy: -14.028 tors. eta vs tors. theta energy: -20.954 Dist. restrs. and SS energy: 9.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -374.102242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.102242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.249337 (E_RNA) where: Base-Base interactions energy: -285.136 where: short stacking energy: -102.015 Base-Backbone interact. energy: 1.547 local terms energy: -106.660619 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -16.099 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -12.233 tors. eta vs tors. theta energy: -26.279 Dist. restrs. and SS energy: 16.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -598.682764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.682764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.981263 (E_RNA) where: Base-Base interactions energy: -436.258 where: short stacking energy: -169.638 Base-Backbone interact. energy: -0.290 local terms energy: -162.432514 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: -50.629 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -566.466495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.466495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.072214 (E_RNA) where: Base-Base interactions energy: -409.539 where: short stacking energy: -145.401 Base-Backbone interact. energy: 0.018 local terms energy: -157.551201 where: bonds (distance) C4'-P energy: -26.063 bonds (distance) P-C4' energy: -33.002 flat angles C4'-P-C4' energy: -32.929 flat angles P-C4'-P energy: -25.608 tors. eta vs tors. theta energy: -39.948 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -543.905825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.905825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.788057 (E_RNA) where: Base-Base interactions energy: -390.584 where: short stacking energy: -139.851 Base-Backbone interact. energy: -0.266 local terms energy: -153.937756 where: bonds (distance) C4'-P energy: -27.272 bonds (distance) P-C4' energy: -33.687 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -39.547 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: 4, replica: 6 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -499.750456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.750456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.910263 (E_RNA) where: Base-Base interactions energy: -375.163 where: short stacking energy: -128.339 Base-Backbone interact. energy: -0.111 local terms energy: -128.740668 where: bonds (distance) C4'-P energy: -25.471 bonds (distance) P-C4' energy: -28.124 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -26.485 Dist. restrs. and SS energy: 4.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -503.459090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.459090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.806856 (E_RNA) where: Base-Base interactions energy: -370.611 where: short stacking energy: -128.608 Base-Backbone interact. energy: -1.001 local terms energy: -134.194793 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -34.848 Dist. restrs. and SS energy: 2.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -511.951424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.951424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.557478 (E_RNA) where: Base-Base interactions energy: -393.678 where: short stacking energy: -140.867 Base-Backbone interact. energy: -0.160 local terms energy: -118.718915 where: bonds (distance) C4'-P energy: -15.304 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -24.552 flat angles P-C4'-P energy: -12.717 tors. eta vs tors. theta energy: -39.691 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -484.604383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.604383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.603724 (E_RNA) where: Base-Base interactions energy: -368.113 where: short stacking energy: -128.025 Base-Backbone interact. energy: 0.637 local terms energy: -118.127807 where: bonds (distance) C4'-P energy: -19.955 bonds (distance) P-C4' energy: -19.632 flat angles C4'-P-C4' energy: -23.934 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -31.186 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -390.122690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.122690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.947605 (E_RNA) where: Base-Base interactions energy: -281.072 where: short stacking energy: -93.794 Base-Backbone interact. energy: 1.077 local terms energy: -120.952453 where: bonds (distance) C4'-P energy: -22.697 bonds (distance) P-C4' energy: -27.237 flat angles C4'-P-C4' energy: -24.388 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -26.860 Dist. restrs. and SS energy: 10.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -371.154977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.154977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.685436 (E_RNA) where: Base-Base interactions energy: -266.892 where: short stacking energy: -83.611 Base-Backbone interact. energy: 0.527 local terms energy: -113.320341 where: bonds (distance) C4'-P energy: -29.404 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -26.623 flat angles P-C4'-P energy: -9.349 tors. eta vs tors. theta energy: -22.885 Dist. restrs. and SS energy: 8.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -324.327824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.327824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.446126 (E_RNA) where: Base-Base interactions energy: -228.435 where: short stacking energy: -84.837 Base-Backbone interact. energy: -0.055 local terms energy: -104.955495 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -22.084 flat angles P-C4'-P energy: -14.624 tors. eta vs tors. theta energy: -19.226 Dist. restrs. and SS energy: 9.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -608.290215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.290215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.563770 (E_RNA) where: Base-Base interactions energy: -444.715 where: short stacking energy: -163.454 Base-Backbone interact. energy: -0.000 local terms energy: -163.848830 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -30.469 flat angles C4'-P-C4' energy: -33.226 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -51.747 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -558.422886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.422886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.217833 (E_RNA) where: Base-Base interactions energy: -415.129 where: short stacking energy: -148.664 Base-Backbone interact. energy: -0.788 local terms energy: -143.300582 where: bonds (distance) C4'-P energy: -21.782 bonds (distance) P-C4' energy: -28.799 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -41.551 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -548.258602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.258602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.494841 (E_RNA) where: Base-Base interactions energy: -402.633 where: short stacking energy: -142.692 Base-Backbone interact. energy: 0.285 local terms energy: -146.147282 where: bonds (distance) C4'-P energy: -30.802 bonds (distance) P-C4' energy: -21.220 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -37.348 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -508.712039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.712039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.774656 (E_RNA) where: Base-Base interactions energy: -376.898 where: short stacking energy: -129.503 Base-Backbone interact. energy: 0.774 local terms energy: -134.650519 where: bonds (distance) C4'-P energy: -31.126 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -36.529 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: 5, replica: 6 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -489.553918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.553918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.591002 (E_RNA) where: Base-Base interactions energy: -375.163 where: short stacking energy: -130.785 Base-Backbone interact. energy: 0.208 local terms energy: -116.636612 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -14.073 tors. eta vs tors. theta energy: -24.794 Dist. restrs. and SS energy: 2.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -519.172329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.172329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.123111 (E_RNA) where: Base-Base interactions energy: -383.777 where: short stacking energy: -137.189 Base-Backbone interact. energy: -0.075 local terms energy: -138.667693 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -18.745 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -40.940 Dist. restrs. and SS energy: 2.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -481.221473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.221473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.881832 (E_RNA) where: Base-Base interactions energy: -357.592 where: short stacking energy: -118.338 Base-Backbone interact. energy: 1.823 local terms energy: -128.112651 where: bonds (distance) C4'-P energy: -20.125 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -26.318 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -33.586 Dist. restrs. and SS energy: 2.660 (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: 2 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -394.394317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.394317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.821810 (E_RNA) where: Base-Base interactions energy: -288.364 where: short stacking energy: -95.055 Base-Backbone interact. energy: 0.790 local terms energy: -116.247850 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -25.824 flat angles C4'-P-C4' energy: -20.473 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -23.109 Dist. restrs. and SS energy: 9.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -379.354256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.354256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.900484 (E_RNA) where: Base-Base interactions energy: -272.656 where: short stacking energy: -93.939 Base-Backbone interact. energy: -1.101 local terms energy: -117.144069 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -22.474 flat angles P-C4'-P energy: -13.954 tors. eta vs tors. theta energy: -26.943 Dist. restrs. and SS energy: 11.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -338.700971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.700971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.429175 (E_RNA) where: Base-Base interactions energy: -249.595 where: short stacking energy: -91.077 Base-Backbone interact. energy: 0.575 local terms energy: -108.408833 where: bonds (distance) C4'-P energy: -23.301 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -26.313 flat angles P-C4'-P energy: -13.159 tors. eta vs tors. theta energy: -20.914 Dist. restrs. and SS energy: 18.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -598.962626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.962626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.068246 (E_RNA) where: Base-Base interactions energy: -436.518 where: short stacking energy: -161.980 Base-Backbone interact. energy: -0.007 local terms energy: -162.623371 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -50.681 Dist. restrs. and SS energy: 0.106 (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: 1 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -573.356990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.356990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.774588 (E_RNA) where: Base-Base interactions energy: -415.568 where: short stacking energy: -150.609 Base-Backbone interact. energy: 1.391 local terms energy: -159.597712 where: bonds (distance) C4'-P energy: -29.555 bonds (distance) P-C4' energy: -30.839 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -40.220 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: 9 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -540.493106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.493106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.128877 (E_RNA) where: Base-Base interactions energy: -402.008 where: short stacking energy: -142.390 Base-Backbone interact. energy: -0.016 local terms energy: -139.104860 where: bonds (distance) C4'-P energy: -23.297 bonds (distance) P-C4' energy: -24.298 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -38.930 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -519.883119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.883119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.768126 (E_RNA) where: Base-Base interactions energy: -384.619 where: short stacking energy: -139.900 Base-Backbone interact. energy: -0.074 local terms energy: -138.075495 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -25.898 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -35.862 Dist. restrs. and SS energy: 2.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -514.187409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.187409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.510206 (E_RNA) where: Base-Base interactions energy: -379.144 where: short stacking energy: -136.330 Base-Backbone interact. energy: -0.490 local terms energy: -138.875618 where: bonds (distance) C4'-P energy: -27.040 bonds (distance) P-C4' energy: -32.035 flat angles C4'-P-C4' energy: -24.996 flat angles P-C4'-P energy: -17.418 tors. eta vs tors. theta energy: -37.386 Dist. restrs. and SS energy: 4.323 (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: 6 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -479.151252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.151252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.192893 (E_RNA) where: Base-Base interactions energy: -357.462 where: short stacking energy: -123.966 Base-Backbone interact. energy: -0.223 local terms energy: -128.819559 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -24.668 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -29.408 Dist. restrs. and SS energy: 6.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.312 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -471.569520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.569520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.041131 (E_RNA) where: Base-Base interactions energy: -360.104 where: short stacking energy: -121.622 Base-Backbone interact. energy: 1.107 local terms energy: -115.044828 where: bonds (distance) C4'-P energy: -18.080 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -20.905 flat angles P-C4'-P energy: -15.881 tors. eta vs tors. theta energy: -32.254 Dist. restrs. and SS energy: 2.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -383.313507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.313507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.472596 (E_RNA) where: Base-Base interactions energy: -291.157 where: short stacking energy: -103.350 Base-Backbone interact. energy: 3.987 local terms energy: -106.302638 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -22.316 flat angles P-C4'-P energy: -15.098 tors. eta vs tors. theta energy: -21.690 Dist. restrs. and SS energy: 10.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -356.966457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.966457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.231314 (E_RNA) where: Base-Base interactions energy: -261.040 where: short stacking energy: -83.216 Base-Backbone interact. energy: 0.146 local terms energy: -102.337542 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -19.611 flat angles C4'-P-C4' energy: -23.960 flat angles P-C4'-P energy: -13.287 tors. eta vs tors. theta energy: -22.540 Dist. restrs. and SS energy: 6.265 (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: 7 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -353.753732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.753732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.998728 (E_RNA) where: Base-Base interactions energy: -258.895 where: short stacking energy: -89.255 Base-Backbone interact. energy: 0.744 local terms energy: -105.847639 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -19.499 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -16.210 tors. eta vs tors. theta energy: -19.444 Dist. restrs. and SS energy: 10.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -597.799940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.799940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.925094 (E_RNA) where: Base-Base interactions energy: -441.260 where: short stacking energy: -166.102 Base-Backbone interact. energy: -0.001 local terms energy: -156.664875 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -49.939 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -566.552967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.552967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.706906 (E_RNA) where: Base-Base interactions energy: -422.479 where: short stacking energy: -156.149 Base-Backbone interact. energy: -0.648 local terms energy: -143.579900 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -26.814 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -41.179 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -544.817771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.817771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.337839 (E_RNA) where: Base-Base interactions energy: -399.827 where: short stacking energy: -142.942 Base-Backbone interact. energy: -0.259 local terms energy: -145.252659 where: bonds (distance) C4'-P energy: -20.860 bonds (distance) P-C4' energy: -30.084 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -36.508 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -537.677841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.677841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.839117 (E_RNA) where: Base-Base interactions energy: -392.322 where: short stacking energy: -143.276 Base-Backbone interact. energy: 0.174 local terms energy: -146.691248 where: bonds (distance) C4'-P energy: -29.312 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -37.653 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -522.790555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.790555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.736661 (E_RNA) where: Base-Base interactions energy: -387.637 where: short stacking energy: -132.394 Base-Backbone interact. energy: -0.349 local terms energy: -135.750313 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: -38.741 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: 6, replica: 10 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -501.719952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.719952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.113464 (E_RNA) where: Base-Base interactions energy: -370.849 where: short stacking energy: -129.846 Base-Backbone interact. energy: 2.684 local terms energy: -133.948054 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -25.725 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -39.151 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: 7, replica: 6 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -457.954376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.954376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.984273 (E_RNA) where: Base-Base interactions energy: -342.505 where: short stacking energy: -129.587 Base-Backbone interact. energy: -1.226 local terms energy: -123.310243 where: bonds (distance) C4'-P energy: -17.503 bonds (distance) P-C4' energy: -30.591 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -11.581 tors. eta vs tors. theta energy: -32.511 Dist. restrs. and SS energy: 8.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.057 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -379.025918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.025918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.078696 (E_RNA) where: Base-Base interactions energy: -287.907 where: short stacking energy: -98.683 Base-Backbone interact. energy: 8.201 local terms energy: -107.372536 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -23.653 flat angles P-C4'-P energy: -12.764 tors. eta vs tors. theta energy: -20.499 Dist. restrs. and SS energy: 8.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -345.288559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.288559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.081333 (E_RNA) where: Base-Base interactions energy: -254.396 where: short stacking energy: -84.881 Base-Backbone interact. energy: 1.516 local terms energy: -104.201285 where: bonds (distance) C4'-P energy: -20.176 bonds (distance) P-C4' energy: -20.079 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -12.400 tors. eta vs tors. theta energy: -22.887 Dist. restrs. and SS energy: 11.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -336.418225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.418225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.131189 (E_RNA) where: Base-Base interactions energy: -256.434 where: short stacking energy: -83.145 Base-Backbone interact. energy: 3.304 local terms energy: -97.002089 where: bonds (distance) C4'-P energy: -18.966 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -21.983 flat angles P-C4'-P energy: -17.613 tors. eta vs tors. theta energy: -17.191 Dist. restrs. and SS energy: 13.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -603.085770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.085770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.221714 (E_RNA) where: Base-Base interactions energy: -440.451 where: short stacking energy: -161.103 Base-Backbone interact. energy: -0.002 local terms energy: -162.768453 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -30.697 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -27.403 tors. eta vs tors. theta energy: -50.530 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: 1 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -575.390491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.390491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.625417 (E_RNA) where: Base-Base interactions energy: -426.497 where: short stacking energy: -154.851 Base-Backbone interact. energy: -0.660 local terms energy: -148.468012 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -32.139 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -39.306 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: 5 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -552.082116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.082116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.146866 (E_RNA) where: Base-Base interactions energy: -401.397 where: short stacking energy: -145.242 Base-Backbone interact. energy: -0.144 local terms energy: -151.606109 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -26.233 tors. eta vs tors. theta energy: -40.627 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: 4, replica: 9 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -522.671732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.671732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.687564 (E_RNA) where: Base-Base interactions energy: -388.367 where: short stacking energy: -137.964 Base-Backbone interact. energy: -0.065 local terms energy: -135.255727 where: bonds (distance) C4'-P energy: -21.157 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -17.497 tors. eta vs tors. theta energy: -39.989 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -524.822443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.822443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.509773 (E_RNA) where: Base-Base interactions energy: -394.884 where: short stacking energy: -141.447 Base-Backbone interact. energy: 3.049 local terms energy: -133.675297 where: bonds (distance) C4'-P energy: -17.285 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -28.636 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -38.528 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -513.639763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.639763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.944681 (E_RNA) where: Base-Base interactions energy: -384.809 where: short stacking energy: -134.637 Base-Backbone interact. energy: 0.263 local terms energy: -129.399286 where: bonds (distance) C4'-P energy: -15.364 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -33.332 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -474.884565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.884565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.734119 (E_RNA) where: Base-Base interactions energy: -347.280 where: short stacking energy: -121.637 Base-Backbone interact. energy: -0.066 local terms energy: -130.388234 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -28.493 Dist. restrs. and SS energy: 2.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -358.527486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.527486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.383473 (E_RNA) where: Base-Base interactions energy: -261.842 where: short stacking energy: -98.061 Base-Backbone interact. energy: -0.845 local terms energy: -104.696361 where: bonds (distance) C4'-P energy: -24.242 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -20.797 flat angles P-C4'-P energy: -10.468 tors. eta vs tors. theta energy: -21.955 Dist. restrs. and SS energy: 8.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -357.595986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.595986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.311105 (E_RNA) where: Base-Base interactions energy: -253.871 where: short stacking energy: -90.401 Base-Backbone interact. energy: -0.330 local terms energy: -113.109971 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -31.043 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -9.418 tors. eta vs tors. theta energy: -17.969 Dist. restrs. and SS energy: 9.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -319.213972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.213972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.126795 (E_RNA) where: Base-Base interactions energy: -241.454 where: short stacking energy: -71.336 Base-Backbone interact. energy: 2.623 local terms energy: -93.295753 where: bonds (distance) C4'-P energy: -15.516 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -21.470 flat angles P-C4'-P energy: -14.093 tors. eta vs tors. theta energy: -15.999 Dist. restrs. and SS energy: 12.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -606.206875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.206875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.302986 (E_RNA) where: Base-Base interactions energy: -435.955 where: short stacking energy: -160.602 Base-Backbone interact. energy: -0.005 local terms energy: -170.342808 where: bonds (distance) C4'-P energy: -30.263 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -35.421 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -51.505 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -569.656916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.656916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.378037 (E_RNA) where: Base-Base interactions energy: -428.286 where: short stacking energy: -150.951 Base-Backbone interact. energy: 0.072 local terms energy: -142.163841 where: bonds (distance) C4'-P energy: -30.474 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -27.056 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: -38.927 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -542.114628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.114628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.842376 (E_RNA) where: Base-Base interactions energy: -396.613 where: short stacking energy: -142.393 Base-Backbone interact. energy: 0.029 local terms energy: -147.498752 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -30.216 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -41.585 Dist. restrs. and SS energy: 1.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -541.455248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.455248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.590145 (E_RNA) where: Base-Base interactions energy: -406.507 where: short stacking energy: -145.813 Base-Backbone interact. energy: -0.767 local terms energy: -135.315856 where: bonds (distance) C4'-P energy: -17.778 bonds (distance) P-C4' energy: -23.987 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -39.881 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -523.401418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.401418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.458544 (E_RNA) where: Base-Base interactions energy: -387.680 where: short stacking energy: -135.423 Base-Backbone interact. energy: 2.110 local terms energy: -138.888671 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -36.630 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -517.778654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.778654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.460338 (E_RNA) where: Base-Base interactions energy: -386.008 where: short stacking energy: -146.138 Base-Backbone interact. energy: 1.683 local terms energy: -134.134646 where: bonds (distance) C4'-P energy: -29.804 bonds (distance) P-C4' energy: -19.858 flat angles C4'-P-C4' energy: -24.383 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -38.503 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: 7, replica: 6 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -460.203409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.203409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.945413 (E_RNA) where: Base-Base interactions energy: -343.157 where: short stacking energy: -124.958 Base-Backbone interact. energy: 0.396 local terms energy: -120.184455 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -29.099 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -11.773 tors. eta vs tors. theta energy: -26.217 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: 8, replica: 2 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -379.026410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.026410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.530511 (E_RNA) where: Base-Base interactions energy: -267.489 where: short stacking energy: -80.588 Base-Backbone interact. energy: 2.083 local terms energy: -122.123996 where: bonds (distance) C4'-P energy: -32.730 bonds (distance) P-C4' energy: -33.323 flat angles C4'-P-C4' energy: -21.612 flat angles P-C4'-P energy: -13.740 tors. eta vs tors. theta energy: -20.719 Dist. restrs. and SS energy: 8.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -362.510702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.510702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.823895 (E_RNA) where: Base-Base interactions energy: -266.989 where: short stacking energy: -101.287 Base-Backbone interact. energy: -0.837 local terms energy: -108.998313 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -25.838 flat angles P-C4'-P energy: -12.407 tors. eta vs tors. theta energy: -21.253 Dist. restrs. and SS energy: 14.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -341.942948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.942948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.571659 (E_RNA) where: Base-Base interactions energy: -260.809 where: short stacking energy: -83.271 Base-Backbone interact. energy: -0.308 local terms energy: -96.455364 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -24.741 flat angles C4'-P-C4' energy: -11.390 flat angles P-C4'-P energy: -15.810 tors. eta vs tors. theta energy: -19.373 Dist. restrs. and SS energy: 15.629 (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: 8 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -597.940897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.940897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.119353 (E_RNA) where: Base-Base interactions energy: -433.429 where: short stacking energy: -159.767 Base-Backbone interact. energy: -0.244 local terms energy: -164.446517 where: bonds (distance) C4'-P energy: -29.283 bonds (distance) P-C4' energy: -33.040 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -49.884 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -571.011226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.011226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.431330 (E_RNA) where: Base-Base interactions energy: -421.833 where: short stacking energy: -148.740 Base-Backbone interact. energy: 0.314 local terms energy: -149.912718 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -28.352 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -41.134 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: 5 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -556.403593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.403593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.970834 (E_RNA) where: Base-Base interactions energy: -419.224 where: short stacking energy: -147.981 Base-Backbone interact. energy: 0.060 local terms energy: -138.806512 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -28.644 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -38.715 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: 4, replica: 9 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -548.140437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.140437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.205984 (E_RNA) where: Base-Base interactions energy: -403.938 where: short stacking energy: -150.530 Base-Backbone interact. energy: 2.150 local terms energy: -147.417056 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -30.750 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -37.896 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: 5, replica: 4 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -525.663121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.663121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.566433 (E_RNA) where: Base-Base interactions energy: -377.050 where: short stacking energy: -142.666 Base-Backbone interact. energy: -1.283 local terms energy: -149.232886 where: bonds (distance) C4'-P energy: -23.132 bonds (distance) P-C4' energy: -31.179 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -41.546 Dist. restrs. and SS energy: 1.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -515.112440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.112440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.808351 (E_RNA) where: Base-Base interactions energy: -377.567 where: short stacking energy: -131.760 Base-Backbone interact. energy: -0.355 local terms energy: -137.887001 where: bonds (distance) C4'-P energy: -28.954 bonds (distance) P-C4' energy: -24.708 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -13.101 tors. eta vs tors. theta energy: -40.581 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -465.789903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.789903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.276115 (E_RNA) where: Base-Base interactions energy: -351.819 where: short stacking energy: -118.332 Base-Backbone interact. energy: -0.426 local terms energy: -116.031650 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -12.587 tors. eta vs tors. theta energy: -26.608 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: 2 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -344.487942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.487942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.497035 (E_RNA) where: Base-Base interactions energy: -264.894 where: short stacking energy: -92.636 Base-Backbone interact. energy: -0.841 local terms energy: -89.761965 where: bonds (distance) C4'-P energy: -23.703 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -21.902 flat angles P-C4'-P energy: -1.960 tors. eta vs tors. theta energy: -18.775 Dist. restrs. and SS energy: 11.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -350.270857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.270857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.172815 (E_RNA) where: Base-Base interactions energy: -259.152 where: short stacking energy: -91.871 Base-Backbone interact. energy: 1.678 local terms energy: -104.698712 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -13.084 tors. eta vs tors. theta energy: -19.519 Dist. restrs. and SS energy: 11.902 (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: 7 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -333.873438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.873438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.097314 (E_RNA) where: Base-Base interactions energy: -258.415 where: short stacking energy: -92.166 Base-Backbone interact. energy: 1.060 local terms energy: -85.742757 where: bonds (distance) C4'-P energy: -23.450 bonds (distance) P-C4' energy: -18.973 flat angles C4'-P-C4' energy: -15.682 flat angles P-C4'-P energy: -11.644 tors. eta vs tors. theta energy: -15.994 Dist. restrs. and SS energy: 9.224 (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: 8 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -601.420334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.420334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.694444 (E_RNA) where: Base-Base interactions energy: -436.543 where: short stacking energy: -166.237 Base-Backbone interact. energy: -0.012 local terms energy: -165.139539 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -33.291 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -51.040 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -569.532830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.532830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.675215 (E_RNA) where: Base-Base interactions energy: -424.127 where: short stacking energy: -153.568 Base-Backbone interact. energy: 1.649 local terms energy: -147.197620 where: bonds (distance) C4'-P energy: -20.921 bonds (distance) P-C4' energy: -28.731 flat angles C4'-P-C4' energy: -32.683 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -41.630 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -552.840082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.840082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.014991 (E_RNA) where: Base-Base interactions energy: -406.811 where: short stacking energy: -147.323 Base-Backbone interact. energy: 0.782 local terms energy: -147.986047 where: bonds (distance) C4'-P energy: -29.885 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -39.555 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -535.670817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.670817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.237904 (E_RNA) where: Base-Base interactions energy: -393.197 where: short stacking energy: -142.650 Base-Backbone interact. energy: 0.698 local terms energy: -144.738498 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -30.321 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -38.406 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: 5, replica: 4 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -537.539077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.539077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.837356 (E_RNA) where: Base-Base interactions energy: -390.373 where: short stacking energy: -143.370 Base-Backbone interact. energy: 0.911 local terms energy: -150.432124 where: bonds (distance) C4'-P energy: -29.940 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -39.318 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.056 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -529.146909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.146909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.585691 (E_RNA) where: Base-Base interactions energy: -398.215 where: short stacking energy: -137.932 Base-Backbone interact. energy: 0.867 local terms energy: -132.237279 where: bonds (distance) C4'-P energy: -26.319 bonds (distance) P-C4' energy: -22.175 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -14.388 tors. eta vs tors. theta energy: -41.494 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -499.545598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.545598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.353615 (E_RNA) where: Base-Base interactions energy: -379.739 where: short stacking energy: -132.619 Base-Backbone interact. energy: 4.239 local terms energy: -127.853607 where: bonds (distance) C4'-P energy: -29.721 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -26.936 flat angles P-C4'-P energy: -13.633 tors. eta vs tors. theta energy: -31.799 Dist. restrs. and SS energy: 3.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -383.537239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.537239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.389302 (E_RNA) where: Base-Base interactions energy: -288.846 where: short stacking energy: -106.970 Base-Backbone interact. energy: 3.450 local terms energy: -106.993598 where: bonds (distance) C4'-P energy: -18.560 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -27.500 flat angles P-C4'-P energy: -15.083 tors. eta vs tors. theta energy: -21.148 Dist. restrs. and SS energy: 8.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -345.626838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.626838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.020643 (E_RNA) where: Base-Base interactions energy: -247.140 where: short stacking energy: -85.101 Base-Backbone interact. energy: -0.462 local terms energy: -107.418730 where: bonds (distance) C4'-P energy: -24.796 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -22.266 flat angles P-C4'-P energy: -13.100 tors. eta vs tors. theta energy: -22.538 Dist. restrs. and SS energy: 9.394 (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: 7 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -355.628265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.628265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.005084 (E_RNA) where: Base-Base interactions energy: -269.100 where: short stacking energy: -98.188 Base-Backbone interact. energy: 0.218 local terms energy: -98.122855 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -25.253 flat angles C4'-P-C4' energy: -18.928 flat angles P-C4'-P energy: -12.836 tors. eta vs tors. theta energy: -17.996 Dist. restrs. and SS energy: 11.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -599.887764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.887764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.143682 (E_RNA) where: Base-Base interactions energy: -428.336 where: short stacking energy: -162.723 Base-Backbone interact. energy: -0.289 local terms energy: -171.519054 where: bonds (distance) C4'-P energy: -32.725 bonds (distance) P-C4' energy: -31.828 flat angles C4'-P-C4' energy: -33.581 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -48.647 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: 1 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -565.997886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.997886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.500926 (E_RNA) where: Base-Base interactions energy: -413.484 where: short stacking energy: -150.585 Base-Backbone interact. energy: -0.611 local terms energy: -152.406013 where: bonds (distance) C4'-P energy: -27.487 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -40.421 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -551.674501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.674501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.969811 (E_RNA) where: Base-Base interactions energy: -410.222 where: short stacking energy: -148.291 Base-Backbone interact. energy: -0.391 local terms energy: -142.356719 where: bonds (distance) C4'-P energy: -27.624 bonds (distance) P-C4' energy: -21.832 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -42.936 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: 4, replica: 5 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -527.963809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.963809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.551531 (E_RNA) where: Base-Base interactions energy: -391.491 where: short stacking energy: -138.928 Base-Backbone interact. energy: -0.778 local terms energy: -137.316846 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -27.718 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -18.470 tors. eta vs tors. theta energy: -38.812 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.034 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -538.189904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.189904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.863151 (E_RNA) where: Base-Base interactions energy: -388.937 where: short stacking energy: -145.634 Base-Backbone interact. energy: -0.162 local terms energy: -149.763508 where: bonds (distance) C4'-P energy: -24.866 bonds (distance) P-C4' energy: -31.787 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -40.165 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -516.959259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.959259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.839785 (E_RNA) where: Base-Base interactions energy: -391.608 where: short stacking energy: -136.851 Base-Backbone interact. energy: 2.963 local terms energy: -129.194597 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -17.325 tors. eta vs tors. theta energy: -34.796 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -476.150676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.150676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.180355 (E_RNA) where: Base-Base interactions energy: -369.506 where: short stacking energy: -129.705 Base-Backbone interact. energy: -0.309 local terms energy: -113.364690 where: bonds (distance) C4'-P energy: -20.949 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -23.374 flat angles P-C4'-P energy: -13.881 tors. eta vs tors. theta energy: -31.669 Dist. restrs. and SS energy: 7.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -325.384704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.384704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.971052 (E_RNA) where: Base-Base interactions energy: -232.672 where: short stacking energy: -80.974 Base-Backbone interact. energy: -2.341 local terms energy: -102.958802 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -21.981 flat angles P-C4'-P energy: -9.166 tors. eta vs tors. theta energy: -19.652 Dist. restrs. and SS energy: 12.586 (S_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: 62 Temperature: 1.300000 Total energy: -353.751156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.751156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.861637 (E_RNA) where: Base-Base interactions energy: -258.705 where: short stacking energy: -100.497 Base-Backbone interact. energy: 0.452 local terms energy: -106.608708 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -20.777 flat angles P-C4'-P energy: -16.621 tors. eta vs tors. theta energy: -20.565 Dist. restrs. and SS energy: 11.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -308.698976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.698976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.653752 (E_RNA) where: Base-Base interactions energy: -220.072 where: short stacking energy: -75.320 Base-Backbone interact. energy: 0.328 local terms energy: -99.909637 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -12.273 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -15.213 tors. eta vs tors. theta energy: -14.756 Dist. restrs. and SS energy: 10.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -602.241955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.241955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.481842 (E_RNA) where: Base-Base interactions energy: -437.650 where: short stacking energy: -167.017 Base-Backbone interact. energy: -0.002 local terms energy: -164.829427 where: bonds (distance) C4'-P energy: -29.535 bonds (distance) P-C4' energy: -29.945 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -50.218 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -570.395096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.395096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.709211 (E_RNA) where: Base-Base interactions energy: -412.222 where: short stacking energy: -146.751 Base-Backbone interact. energy: -1.038 local terms energy: -157.449480 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -31.526 flat angles C4'-P-C4' energy: -34.976 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -40.895 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: 1 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -549.294824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.294824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.027468 (E_RNA) where: Base-Base interactions energy: -406.614 where: short stacking energy: -148.522 Base-Backbone interact. energy: -0.559 local terms energy: -142.854478 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -29.821 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -37.299 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -533.549578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.549578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.177484 (E_RNA) where: Base-Base interactions energy: -389.577 where: short stacking energy: -135.588 Base-Backbone interact. energy: -0.092 local terms energy: -144.508028 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -42.409 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -527.739414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.739414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.460577 (E_RNA) where: Base-Base interactions energy: -392.144 where: short stacking energy: -138.117 Base-Backbone interact. energy: 0.014 local terms energy: -138.329783 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -38.820 Dist. restrs. and SS energy: 2.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -516.889249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.889249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.219927 (E_RNA) where: Base-Base interactions energy: -379.815 where: short stacking energy: -134.564 Base-Backbone interact. energy: 1.290 local terms energy: -141.442330 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -26.924 tors. eta vs tors. theta energy: -35.655 Dist. restrs. and SS energy: 2.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.748 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -479.451471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.451471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.046858 (E_RNA) where: Base-Base interactions energy: -357.320 where: short stacking energy: -126.688 Base-Backbone interact. energy: 1.538 local terms energy: -127.264622 where: bonds (distance) C4'-P energy: -29.783 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -24.886 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -30.268 Dist. restrs. and SS energy: 3.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -356.308582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.308582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.871883 (E_RNA) where: Base-Base interactions energy: -273.686 where: short stacking energy: -81.886 Base-Backbone interact. energy: 0.382 local terms energy: -90.568118 where: bonds (distance) C4'-P energy: -28.976 bonds (distance) P-C4' energy: -21.318 flat angles C4'-P-C4' energy: -11.933 flat angles P-C4'-P energy: -13.560 tors. eta vs tors. theta energy: -14.781 Dist. restrs. and SS energy: 7.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -344.160416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.160416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.191792 (E_RNA) where: Base-Base interactions energy: -240.167 where: short stacking energy: -86.768 Base-Backbone interact. energy: 1.082 local terms energy: -116.107588 where: bonds (distance) C4'-P energy: -28.107 bonds (distance) P-C4' energy: -29.084 flat angles C4'-P-C4' energy: -23.000 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -20.691 Dist. restrs. and SS energy: 11.031 (S_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: 63 Temperature: 1.350000 Total energy: -322.109045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.109045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.244065 (E_RNA) where: Base-Base interactions energy: -236.206 where: short stacking energy: -81.525 Base-Backbone interact. energy: -2.210 local terms energy: -96.632365 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -18.649 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: -12.459 Dist. restrs. and SS energy: 11.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.805 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -605.289266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.289266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.468732 (E_RNA) where: Base-Base interactions energy: -446.857 where: short stacking energy: -167.127 Base-Backbone interact. energy: -0.002 local terms energy: -158.610068 where: bonds (distance) C4'-P energy: -23.513 bonds (distance) P-C4' energy: -29.734 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -50.954 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: 9 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -563.383574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.383574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.911574 (E_RNA) where: Base-Base interactions energy: -412.652 where: short stacking energy: -146.072 Base-Backbone interact. energy: -0.087 local terms energy: -151.172876 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -40.996 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -549.327287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.327287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.652195 (E_RNA) where: Base-Base interactions energy: -410.802 where: short stacking energy: -146.611 Base-Backbone interact. energy: -0.850 local terms energy: -138.000379 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -28.075 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -40.368 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -551.014748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.014748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.895020 (E_RNA) where: Base-Base interactions energy: -406.505 where: short stacking energy: -147.420 Base-Backbone interact. energy: -0.321 local terms energy: -145.068886 where: bonds (distance) C4'-P energy: -28.167 bonds (distance) P-C4' energy: -23.022 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -41.295 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: 5, replica: 5 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -526.108560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.108560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.658069 (E_RNA) where: Base-Base interactions energy: -387.548 where: short stacking energy: -139.199 Base-Backbone interact. energy: -0.263 local terms energy: -139.847315 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -40.269 Dist. restrs. and SS energy: 1.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -511.784218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.784218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.245803 (E_RNA) where: Base-Base interactions energy: -395.444 where: short stacking energy: -142.693 Base-Backbone interact. energy: 3.076 local terms energy: -120.495271 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -19.563 flat angles C4'-P-C4' energy: -27.736 flat angles P-C4'-P energy: -12.006 tors. eta vs tors. theta energy: -37.409 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -480.319935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.319935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.142785 (E_RNA) where: Base-Base interactions energy: -364.745 where: short stacking energy: -123.349 Base-Backbone interact. energy: -0.162 local terms energy: -120.235989 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -22.444 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -14.493 tors. eta vs tors. theta energy: -32.994 Dist. restrs. and SS energy: 4.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -367.363255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.363255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.951447 (E_RNA) where: Base-Base interactions energy: -262.253 where: short stacking energy: -86.316 Base-Backbone interact. energy: -1.066 local terms energy: -113.632459 where: bonds (distance) C4'-P energy: -23.943 bonds (distance) P-C4' energy: -30.632 flat angles C4'-P-C4' energy: -21.929 flat angles P-C4'-P energy: -13.908 tors. eta vs tors. theta energy: -23.221 Dist. restrs. and SS energy: 9.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -335.140593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.140593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.330175 (E_RNA) where: Base-Base interactions energy: -243.375 where: short stacking energy: -84.861 Base-Backbone interact. energy: -0.373 local terms energy: -104.582525 where: bonds (distance) C4'-P energy: -19.677 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -18.712 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -20.160 Dist. restrs. and SS energy: 13.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -308.987652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.987652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.427295 (E_RNA) where: Base-Base interactions energy: -239.550 where: short stacking energy: -90.796 Base-Backbone interact. energy: 3.883 local terms energy: -87.345069 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -18.497 flat angles C4'-P-C4' energy: -12.141 flat angles P-C4'-P energy: -8.988 tors. eta vs tors. theta energy: -20.338 Dist. restrs. and SS energy: 13.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -602.078594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.078594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.501823 (E_RNA) where: Base-Base interactions energy: -440.097 where: short stacking energy: -170.164 Base-Backbone interact. energy: -0.000 local terms energy: -163.121794 where: bonds (distance) C4'-P energy: -34.041 bonds (distance) P-C4' energy: -21.477 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -48.539 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.718 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -562.336974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.336974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.875897 (E_RNA) where: Base-Base interactions energy: -416.805 where: short stacking energy: -150.679 Base-Backbone interact. energy: -0.893 local terms energy: -145.177940 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -29.805 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -43.512 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -564.475831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.475831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.925690 (E_RNA) where: Base-Base interactions energy: -422.647 where: short stacking energy: -153.517 Base-Backbone interact. energy: 0.701 local terms energy: -142.979240 where: bonds (distance) C4'-P energy: -27.019 bonds (distance) P-C4' energy: -25.059 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -40.875 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: 5 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -541.064817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.064817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.516327 (E_RNA) where: Base-Base interactions energy: -400.348 where: short stacking energy: -149.531 Base-Backbone interact. energy: 1.792 local terms energy: -143.961057 where: bonds (distance) C4'-P energy: -30.119 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -26.079 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -40.659 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: 5, replica: 1 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -564.970296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.970296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.445451 (E_RNA) where: Base-Base interactions energy: -415.007 where: short stacking energy: -151.558 Base-Backbone interact. energy: 0.402 local terms energy: -150.840618 where: bonds (distance) C4'-P energy: -14.491 bonds (distance) P-C4' energy: -32.894 flat angles C4'-P-C4' energy: -34.650 flat angles P-C4'-P energy: -28.137 tors. eta vs tors. theta energy: -40.669 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -488.207371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.207371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.141638 (E_RNA) where: Base-Base interactions energy: -379.070 where: short stacking energy: -126.956 Base-Backbone interact. energy: -0.067 local terms energy: -111.004228 where: bonds (distance) C4'-P energy: -10.420 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -28.247 Dist. restrs. and SS energy: 1.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -507.005890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.005890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.180103 (E_RNA) where: Base-Base interactions energy: -384.176 where: short stacking energy: -140.381 Base-Backbone interact. energy: 6.241 local terms energy: -130.988005 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -25.909 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -36.156 Dist. restrs. and SS energy: 1.174 (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: 7 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -351.144712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.144712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.799068 (E_RNA) where: Base-Base interactions energy: -251.800 where: short stacking energy: -84.060 Base-Backbone interact. energy: -1.139 local terms energy: -103.859866 where: bonds (distance) C4'-P energy: -15.120 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -19.128 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -21.198 Dist. restrs. and SS energy: 5.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -327.916863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.916863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.235774 (E_RNA) where: Base-Base interactions energy: -233.266 where: short stacking energy: -85.097 Base-Backbone interact. energy: -1.595 local terms energy: -103.718951 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -15.989 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -18.475 Dist. restrs. and SS energy: 10.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -327.249112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.249112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.800829 (E_RNA) where: Base-Base interactions energy: -240.469 where: short stacking energy: -91.789 Base-Backbone interact. energy: -0.008 local terms energy: -102.323915 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -19.131 flat angles C4'-P-C4' energy: -23.226 flat angles P-C4'-P energy: -6.689 tors. eta vs tors. theta energy: -25.980 Dist. restrs. and SS energy: 15.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -599.155412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.155412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.736611 (E_RNA) where: Base-Base interactions energy: -436.453 where: short stacking energy: -161.316 Base-Backbone interact. energy: -0.136 local terms energy: -163.147291 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -34.934 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -52.187 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: 2, replica: 10 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -561.659779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.659779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.216176 (E_RNA) where: Base-Base interactions energy: -409.885 where: short stacking energy: -140.686 Base-Backbone interact. energy: 0.413 local terms energy: -152.743995 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -42.150 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: 3, replica: 5 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -551.551373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.551373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.663676 (E_RNA) where: Base-Base interactions energy: -399.735 where: short stacking energy: -145.092 Base-Backbone interact. energy: -1.033 local terms energy: -151.895465 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -26.397 tors. eta vs tors. theta energy: -40.484 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: 4, replica: 9 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -538.900080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.900080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.357510 (E_RNA) where: Base-Base interactions energy: -393.115 where: short stacking energy: -142.628 Base-Backbone interact. energy: 1.281 local terms energy: -147.523218 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -30.242 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -42.135 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: 5, replica: 6 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -496.556069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.556069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.827456 (E_RNA) where: Base-Base interactions energy: -368.907 where: short stacking energy: -139.039 Base-Backbone interact. energy: -0.202 local terms energy: -129.718954 where: bonds (distance) C4'-P energy: -26.489 bonds (distance) P-C4' energy: -19.683 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -34.566 Dist. restrs. and SS energy: 2.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -536.863154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.863154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.976441 (E_RNA) where: Base-Base interactions energy: -402.041 where: short stacking energy: -138.183 Base-Backbone interact. energy: -0.601 local terms energy: -134.333675 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: -38.722 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -519.426891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.426891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.094892 (E_RNA) where: Base-Base interactions energy: -388.320 where: short stacking energy: -135.437 Base-Backbone interact. energy: -0.432 local terms energy: -131.343346 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -21.136 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: -36.442 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -365.637352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.637352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.001388 (E_RNA) where: Base-Base interactions energy: -277.349 where: short stacking energy: -80.858 Base-Backbone interact. energy: 1.328 local terms energy: -95.980687 where: bonds (distance) C4'-P energy: -18.754 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -25.649 flat angles P-C4'-P energy: -7.993 tors. eta vs tors. theta energy: -17.038 Dist. restrs. and SS energy: 6.364 (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: 2 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -335.653121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.653121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.456140 (E_RNA) where: Base-Base interactions energy: -251.061 where: short stacking energy: -79.645 Base-Backbone interact. energy: -1.073 local terms energy: -96.218942 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -16.474 flat angles P-C4'-P energy: -5.252 tors. eta vs tors. theta energy: -20.449 Dist. restrs. and SS energy: 11.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.896 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -350.595899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.595899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.955583 (E_RNA) where: Base-Base interactions energy: -267.871 where: short stacking energy: -88.535 Base-Backbone interact. energy: 0.080 local terms energy: -95.164282 where: bonds (distance) C4'-P energy: -18.395 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -19.217 flat angles P-C4'-P energy: -13.687 tors. eta vs tors. theta energy: -21.287 Dist. restrs. and SS energy: 12.360 (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: 8 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -598.306745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.306745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.677732 (E_RNA) where: Base-Base interactions energy: -435.355 where: short stacking energy: -168.918 Base-Backbone interact. energy: -0.292 local terms energy: -163.031033 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -33.479 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -51.051 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: 67 Temperature: 0.950000 Total energy: -553.197541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.197541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.625684 (E_RNA) where: Base-Base interactions energy: -410.029 where: short stacking energy: -148.462 Base-Backbone interact. energy: -0.280 local terms energy: -143.316484 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -40.437 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: 5 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -549.848023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.848023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.463378 (E_RNA) where: Base-Base interactions energy: -403.506 where: short stacking energy: -143.330 Base-Backbone interact. energy: -0.465 local terms energy: -146.492600 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -36.640 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -513.935337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.935337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.200888 (E_RNA) where: Base-Base interactions energy: -385.881 where: short stacking energy: -142.382 Base-Backbone interact. energy: 2.125 local terms energy: -134.444186 where: bonds (distance) C4'-P energy: -22.842 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -33.918 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -30.926 Dist. restrs. and SS energy: 4.266 (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: 9 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -551.876241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.876241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.696903 (E_RNA) where: Base-Base interactions energy: -410.584 where: short stacking energy: -151.592 Base-Backbone interact. energy: -0.176 local terms energy: -141.937341 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -38.610 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -530.690475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.690475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.959217 (E_RNA) where: Base-Base interactions energy: -397.458 where: short stacking energy: -136.058 Base-Backbone interact. energy: -1.180 local terms energy: -132.321364 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -25.105 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -40.855 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -513.339005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.339005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.194578 (E_RNA) where: Base-Base interactions energy: -388.962 where: short stacking energy: -133.099 Base-Backbone interact. energy: -0.076 local terms energy: -126.653356 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -15.489 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -14.935 tors. eta vs tors. theta energy: -42.867 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.497 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -362.601233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.601233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.497219 (E_RNA) where: Base-Base interactions energy: -263.995 where: short stacking energy: -75.879 Base-Backbone interact. energy: -0.986 local terms energy: -106.516205 where: bonds (distance) C4'-P energy: -21.985 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -25.410 flat angles P-C4'-P energy: -13.550 tors. eta vs tors. theta energy: -19.497 Dist. restrs. and SS energy: 8.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -318.350887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.350887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.476700 (E_RNA) where: Base-Base interactions energy: -230.059 where: short stacking energy: -78.976 Base-Backbone interact. energy: 3.509 local terms energy: -110.087801 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -27.893 flat angles C4'-P-C4' energy: -26.869 flat angles P-C4'-P energy: -11.833 tors. eta vs tors. theta energy: -16.633 Dist. restrs. and SS energy: 16.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.161 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -350.047949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.047949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.018071 (E_RNA) where: Base-Base interactions energy: -251.694 where: short stacking energy: -83.697 Base-Backbone interact. energy: 0.428 local terms energy: -108.751866 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -21.186 flat angles C4'-P-C4' energy: -21.537 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -21.028 Dist. restrs. and SS energy: 9.970 (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: 8 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -596.278553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.278553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.560058 (E_RNA) where: Base-Base interactions energy: -434.960 where: short stacking energy: -165.917 Base-Backbone interact. energy: -0.166 local terms energy: -161.433597 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -33.744 flat angles P-C4'-P energy: -28.857 tors. eta vs tors. theta energy: -48.456 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: 10 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -565.042490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.042490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.395066 (E_RNA) where: Base-Base interactions energy: -405.993 where: short stacking energy: -140.871 Base-Backbone interact. energy: 1.341 local terms energy: -160.742722 where: bonds (distance) C4'-P energy: -29.001 bonds (distance) P-C4' energy: -33.223 flat angles C4'-P-C4' energy: -33.850 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -42.606 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -517.243483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.243483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.648428 (E_RNA) where: Base-Base interactions energy: -394.369 where: short stacking energy: -138.780 Base-Backbone interact. energy: 4.495 local terms energy: -128.774532 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -16.667 tors. eta vs tors. theta energy: -32.345 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: 4, replica: 5 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -543.600464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.600464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.515378 (E_RNA) where: Base-Base interactions energy: -403.262 where: short stacking energy: -143.373 Base-Backbone interact. energy: -0.426 local terms energy: -140.826454 where: bonds (distance) C4'-P energy: -14.849 bonds (distance) P-C4' energy: -33.728 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -37.875 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -547.907917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.907917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.359455 (E_RNA) where: Base-Base interactions energy: -410.408 where: short stacking energy: -152.961 Base-Backbone interact. energy: 0.358 local terms energy: -138.310245 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -37.528 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -514.030736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.030736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.500680 (E_RNA) where: Base-Base interactions energy: -384.733 where: short stacking energy: -141.800 Base-Backbone interact. energy: 2.015 local terms energy: -132.782279 where: bonds (distance) C4'-P energy: -22.444 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -35.677 Dist. restrs. and SS energy: 1.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -502.607855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.607855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.756420 (E_RNA) where: Base-Base interactions energy: -378.359 where: short stacking energy: -136.224 Base-Backbone interact. energy: 2.355 local terms energy: -127.751973 where: bonds (distance) C4'-P energy: -28.339 bonds (distance) P-C4' energy: -16.259 flat angles C4'-P-C4' energy: -24.018 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -36.437 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: 7 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -374.676742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.676742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.285600 (E_RNA) where: Base-Base interactions energy: -289.554 where: short stacking energy: -103.364 Base-Backbone interact. energy: 0.936 local terms energy: -94.668192 where: bonds (distance) C4'-P energy: -18.200 bonds (distance) P-C4' energy: -21.101 flat angles C4'-P-C4' energy: -23.288 flat angles P-C4'-P energy: -15.866 tors. eta vs tors. theta energy: -16.214 Dist. restrs. and SS energy: 8.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -373.018608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.018608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.554757 (E_RNA) where: Base-Base interactions energy: -292.862 where: short stacking energy: -105.569 Base-Backbone interact. energy: 3.199 local terms energy: -94.891893 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -19.246 flat angles P-C4'-P energy: -7.706 tors. eta vs tors. theta energy: -17.623 Dist. restrs. and SS energy: 11.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -319.960885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.960885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.171260 (E_RNA) where: Base-Base interactions energy: -236.062 where: short stacking energy: -81.237 Base-Backbone interact. energy: -0.401 local terms energy: -97.459752 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -25.462 flat angles P-C4'-P energy: -9.780 tors. eta vs tors. theta energy: -15.281 Dist. restrs. and SS energy: 12.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.751 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -599.598476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.598476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.663500 (E_RNA) where: Base-Base interactions energy: -438.685 where: short stacking energy: -163.986 Base-Backbone interact. energy: -0.042 local terms energy: -160.936240 where: bonds (distance) C4'-P energy: -29.205 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -49.989 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: 10 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -557.567401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.567401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.990048 (E_RNA) where: Base-Base interactions energy: -404.582 where: short stacking energy: -143.420 Base-Backbone interact. energy: -1.683 local terms energy: -151.724795 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -29.884 flat angles C4'-P-C4' energy: -33.774 flat angles P-C4'-P energy: -17.992 tors. eta vs tors. theta energy: -41.386 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -518.873810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.873810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.414895 (E_RNA) where: Base-Base interactions energy: -389.583 where: short stacking energy: -133.635 Base-Backbone interact. energy: 2.964 local terms energy: -134.795893 where: bonds (distance) C4'-P energy: -28.201 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -29.164 Dist. restrs. and SS energy: 2.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -543.397042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.397042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.932924 (E_RNA) where: Base-Base interactions energy: -406.998 where: short stacking energy: -141.872 Base-Backbone interact. energy: 1.820 local terms energy: -138.754853 where: bonds (distance) C4'-P energy: -30.885 bonds (distance) P-C4' energy: -22.640 flat angles C4'-P-C4' energy: -22.892 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -39.680 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -530.237210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.237210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.734080 (E_RNA) where: Base-Base interactions energy: -387.536 where: short stacking energy: -141.066 Base-Backbone interact. energy: -0.255 local terms energy: -144.223920 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -39.525 Dist. restrs. and SS energy: 1.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -540.574068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.574068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.666177 (E_RNA) where: Base-Base interactions energy: -404.812 where: short stacking energy: -143.312 Base-Backbone interact. energy: -0.489 local terms energy: -136.364435 where: bonds (distance) C4'-P energy: -18.221 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -40.087 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -528.142418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.142418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.350095 (E_RNA) where: Base-Base interactions energy: -397.298 where: short stacking energy: -148.124 Base-Backbone interact. energy: 1.348 local terms energy: -135.400472 where: bonds (distance) C4'-P energy: -22.589 bonds (distance) P-C4' energy: -20.650 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -39.167 Dist. restrs. and SS energy: 3.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -395.113074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.113074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.202137 (E_RNA) where: Base-Base interactions energy: -299.479 where: short stacking energy: -103.935 Base-Backbone interact. energy: 1.194 local terms energy: -105.917323 where: bonds (distance) C4'-P energy: -27.140 bonds (distance) P-C4' energy: -19.722 flat angles C4'-P-C4' energy: -23.235 flat angles P-C4'-P energy: -13.936 tors. eta vs tors. theta energy: -21.885 Dist. restrs. and SS energy: 9.089 (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: 7 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -383.843626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.843626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.285119 (E_RNA) where: Base-Base interactions energy: -278.598 where: short stacking energy: -94.447 Base-Backbone interact. energy: 2.789 local terms energy: -117.721589 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -30.051 flat angles C4'-P-C4' energy: -24.218 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -20.718 Dist. restrs. and SS energy: 9.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -304.561405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.561405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.022445 (E_RNA) where: Base-Base interactions energy: -211.912 where: short stacking energy: -60.916 Base-Backbone interact. energy: -0.749 local terms energy: -110.361271 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -22.224 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -16.045 Dist. restrs. and SS energy: 18.461 (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: 8 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -603.356903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.356903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.507350 (E_RNA) where: Base-Base interactions energy: -436.119 where: short stacking energy: -167.663 Base-Backbone interact. energy: -0.042 local terms energy: -167.346393 where: bonds (distance) C4'-P energy: -31.483 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -25.163 tors. eta vs tors. theta energy: -50.653 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: 10 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -556.337823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.337823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.524469 (E_RNA) where: Base-Base interactions energy: -417.085 where: short stacking energy: -150.714 Base-Backbone interact. energy: 0.207 local terms energy: -139.646374 where: bonds (distance) C4'-P energy: -17.872 bonds (distance) P-C4' energy: -28.801 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -26.363 tors. eta vs tors. theta energy: -37.252 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: 9 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -565.689605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.689605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.335964 (E_RNA) where: Base-Base interactions energy: -421.257 where: short stacking energy: -151.498 Base-Backbone interact. energy: 1.084 local terms energy: -146.162812 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -27.790 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -39.527 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -510.926252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.926252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.087888 (E_RNA) where: Base-Base interactions energy: -394.477 where: short stacking energy: -134.368 Base-Backbone interact. energy: -0.217 local terms energy: -117.393413 where: bonds (distance) C4'-P energy: -19.123 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -26.776 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -30.288 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -544.378441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.378441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.286517 (E_RNA) where: Base-Base interactions energy: -406.775 where: short stacking energy: -140.830 Base-Backbone interact. energy: 0.341 local terms energy: -140.099646 where: bonds (distance) C4'-P energy: -28.883 bonds (distance) P-C4' energy: -21.752 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -38.886 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.247 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -513.743663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.743663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.704087 (E_RNA) where: Base-Base interactions energy: -385.133 where: short stacking energy: -142.084 Base-Backbone interact. energy: 0.473 local terms energy: -131.305509 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: -37.014 Dist. restrs. and SS energy: 1.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -532.221043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.221043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.555144 (E_RNA) where: Base-Base interactions energy: -392.401 where: short stacking energy: -139.296 Base-Backbone interact. energy: -0.092 local terms energy: -140.062778 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -36.996 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: 8, replica: 3 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -401.840757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.840757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.438799 (E_RNA) where: Base-Base interactions energy: -296.411 where: short stacking energy: -101.860 Base-Backbone interact. energy: -1.170 local terms energy: -113.858316 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -24.406 flat angles C4'-P-C4' energy: -24.925 flat angles P-C4'-P energy: -15.144 tors. eta vs tors. theta energy: -22.222 Dist. restrs. and SS energy: 9.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -350.014427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.014427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.326561 (E_RNA) where: Base-Base interactions energy: -265.336 where: short stacking energy: -91.800 Base-Backbone interact. energy: 0.031 local terms energy: -91.328051 where: bonds (distance) C4'-P energy: -9.620 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -23.926 flat angles P-C4'-P energy: -12.649 tors. eta vs tors. theta energy: -17.735 Dist. restrs. and SS energy: 6.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -343.966954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.966954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.741339 (E_RNA) where: Base-Base interactions energy: -251.454 where: short stacking energy: -85.086 Base-Backbone interact. energy: -0.048 local terms energy: -101.329120 where: bonds (distance) C4'-P energy: -16.618 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -21.748 flat angles P-C4'-P energy: -16.024 tors. eta vs tors. theta energy: -23.145 Dist. restrs. and SS energy: 7.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.090 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -598.199849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.199849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.477229 (E_RNA) where: Base-Base interactions energy: -432.592 where: short stacking energy: -166.738 Base-Backbone interact. energy: -0.002 local terms energy: -165.883034 where: bonds (distance) C4'-P energy: -28.336 bonds (distance) P-C4' energy: -31.769 flat angles C4'-P-C4' energy: -35.241 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -50.034 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -564.309480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.309480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.954823 (E_RNA) where: Base-Base interactions energy: -411.257 where: short stacking energy: -150.934 Base-Backbone interact. energy: -2.214 local terms energy: -151.483794 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -34.633 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -41.374 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -550.593000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.593000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.733684 (E_RNA) where: Base-Base interactions energy: -407.253 where: short stacking energy: -141.489 Base-Backbone interact. energy: 0.139 local terms energy: -143.619680 where: bonds (distance) C4'-P energy: -23.538 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -34.779 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -38.211 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: 4 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -553.879744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.879744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.424125 (E_RNA) where: Base-Base interactions energy: -403.878 where: short stacking energy: -143.697 Base-Backbone interact. energy: -2.120 local terms energy: -148.426182 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -39.039 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: 5, replica: 6 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -502.009865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.009865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.638648 (E_RNA) where: Base-Base interactions energy: -388.633 where: short stacking energy: -134.964 Base-Backbone interact. energy: 1.757 local terms energy: -117.762285 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -19.276 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -15.249 tors. eta vs tors. theta energy: -27.907 Dist. restrs. and SS energy: 2.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -540.096458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.096458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.058743 (E_RNA) where: Base-Base interactions energy: -416.480 where: short stacking energy: -151.753 Base-Backbone interact. energy: 1.755 local terms energy: -126.333664 where: bonds (distance) C4'-P energy: -11.741 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: -38.344 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -506.357697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.357697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.850526 (E_RNA) where: Base-Base interactions energy: -384.595 where: short stacking energy: -135.146 Base-Backbone interact. energy: 2.423 local terms energy: -127.790712 where: bonds (distance) C4'-P energy: -13.575 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -27.146 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -38.947 Dist. restrs. and SS energy: 3.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -379.565461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.565461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.938286 (E_RNA) where: Base-Base interactions energy: -277.374 where: short stacking energy: -94.146 Base-Backbone interact. energy: -1.308 local terms energy: -106.375736 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -23.512 flat angles P-C4'-P energy: -9.834 tors. eta vs tors. theta energy: -23.133 Dist. restrs. and SS energy: 5.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -367.295017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.295017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.212081 (E_RNA) where: Base-Base interactions energy: -278.501 where: short stacking energy: -90.064 Base-Backbone interact. energy: 1.451 local terms energy: -100.784200 where: bonds (distance) C4'-P energy: -25.251 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -23.297 flat angles P-C4'-P energy: -15.926 tors. eta vs tors. theta energy: -17.471 Dist. restrs. and SS energy: 9.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -331.505013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.505013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.727427 (E_RNA) where: Base-Base interactions energy: -237.218 where: short stacking energy: -90.580 Base-Backbone interact. energy: 0.615 local terms energy: -110.123899 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -22.696 flat angles C4'-P-C4' energy: -27.785 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -18.766 Dist. restrs. and SS energy: 15.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -607.898696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.898696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.291030 (E_RNA) where: Base-Base interactions energy: -435.254 where: short stacking energy: -166.304 Base-Backbone interact. energy: -0.002 local terms energy: -173.035339 where: bonds (distance) C4'-P energy: -27.699 bonds (distance) P-C4' energy: -32.171 flat angles C4'-P-C4' energy: -36.434 flat angles P-C4'-P energy: -24.617 tors. eta vs tors. theta energy: -52.115 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -559.621744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.621744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.420091 (E_RNA) where: Base-Base interactions energy: -404.462 where: short stacking energy: -144.316 Base-Backbone interact. energy: 1.215 local terms energy: -157.172792 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -29.980 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -43.367 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -556.171939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.171939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.778254 (E_RNA) where: Base-Base interactions energy: -413.009 where: short stacking energy: -151.880 Base-Backbone interact. energy: -1.051 local terms energy: -143.703892 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -19.805 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -40.100 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.987 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -539.236656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.236656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.443851 (E_RNA) where: Base-Base interactions energy: -391.252 where: short stacking energy: -131.572 Base-Backbone interact. energy: -1.378 local terms energy: -146.814189 where: bonds (distance) C4'-P energy: -34.335 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -25.809 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -40.101 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -551.158586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.158586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.573468 (E_RNA) where: Base-Base interactions energy: -409.654 where: short stacking energy: -153.443 Base-Backbone interact. energy: -1.118 local terms energy: -143.800970 where: bonds (distance) C4'-P energy: -19.412 bonds (distance) P-C4' energy: -26.147 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -25.249 tors. eta vs tors. theta energy: -41.044 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: 6, replica: 6 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -495.133447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.133447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.997943 (E_RNA) where: Base-Base interactions energy: -366.767 where: short stacking energy: -132.982 Base-Backbone interact. energy: 2.379 local terms energy: -132.609987 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -33.578 Dist. restrs. and SS energy: 1.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -512.432131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.432131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.948487 (E_RNA) where: Base-Base interactions energy: -377.009 where: short stacking energy: -130.452 Base-Backbone interact. energy: 2.128 local terms energy: -138.067860 where: bonds (distance) C4'-P energy: -24.519 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -40.779 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -361.879768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.879768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.769363 (E_RNA) where: Base-Base interactions energy: -276.887 where: short stacking energy: -95.827 Base-Backbone interact. energy: -0.759 local terms energy: -96.123776 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -16.850 flat angles P-C4'-P energy: -17.157 tors. eta vs tors. theta energy: -22.598 Dist. restrs. and SS energy: 11.890 (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: 3 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -376.040611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.040611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.860502 (E_RNA) where: Base-Base interactions energy: -279.983 where: short stacking energy: -103.144 Base-Backbone interact. energy: 0.856 local terms energy: -103.733776 where: bonds (distance) C4'-P energy: -16.036 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -26.484 flat angles P-C4'-P energy: -10.774 tors. eta vs tors. theta energy: -22.896 Dist. restrs. and SS energy: 6.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -322.978502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.978502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.924480 (E_RNA) where: Base-Base interactions energy: -238.536 where: short stacking energy: -85.216 Base-Backbone interact. energy: -0.441 local terms energy: -94.947282 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -19.045 flat angles C4'-P-C4' energy: -24.307 flat angles P-C4'-P energy: -11.223 tors. eta vs tors. theta energy: -17.502 Dist. restrs. and SS energy: 10.946 (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: 8 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -601.079022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.079022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.628608 (E_RNA) where: Base-Base interactions energy: -439.435 where: short stacking energy: -170.384 Base-Backbone interact. energy: -0.576 local terms energy: -161.889081 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -28.945 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -51.888 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -562.126727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.126727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.917662 (E_RNA) where: Base-Base interactions energy: -414.830 where: short stacking energy: -149.772 Base-Backbone interact. energy: -2.101 local terms energy: -145.985914 where: bonds (distance) C4'-P energy: -30.019 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -39.570 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -571.851531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.851531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.617281 (E_RNA) where: Base-Base interactions energy: -421.328 where: short stacking energy: -151.599 Base-Backbone interact. energy: -1.782 local terms energy: -149.507312 where: bonds (distance) C4'-P energy: -26.576 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -42.229 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: 4, replica: 1 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -540.635518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.635518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.476345 (E_RNA) where: Base-Base interactions energy: -402.157 where: short stacking energy: -144.554 Base-Backbone interact. energy: 2.748 local terms energy: -142.067343 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -31.341 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -37.047 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -545.322649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.322649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.905129 (E_RNA) where: Base-Base interactions energy: -397.340 where: short stacking energy: -142.794 Base-Backbone interact. energy: 0.040 local terms energy: -148.604916 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -40.417 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: 5 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -523.838525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.838525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.449015 (E_RNA) where: Base-Base interactions energy: -385.508 where: short stacking energy: -140.232 Base-Backbone interact. energy: 1.394 local terms energy: -145.768446 where: bonds (distance) C4'-P energy: -34.137 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -27.605 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -34.840 Dist. restrs. and SS energy: 5.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -492.825850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.825850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.226460 (E_RNA) where: Base-Base interactions energy: -375.748 where: short stacking energy: -132.610 Base-Backbone interact. energy: 2.704 local terms energy: -123.183183 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -12.676 tors. eta vs tors. theta energy: -32.577 Dist. restrs. and SS energy: 3.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -370.536189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.536189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.719110 (E_RNA) where: Base-Base interactions energy: -274.966 where: short stacking energy: -97.907 Base-Backbone interact. energy: -1.700 local terms energy: -103.053132 where: bonds (distance) C4'-P energy: -14.124 bonds (distance) P-C4' energy: -28.452 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -11.842 tors. eta vs tors. theta energy: -22.256 Dist. restrs. and SS energy: 9.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -377.913165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.913165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.767663 (E_RNA) where: Base-Base interactions energy: -277.922 where: short stacking energy: -98.211 Base-Backbone interact. energy: 1.485 local terms energy: -108.330833 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -24.668 flat angles C4'-P-C4' energy: -25.260 flat angles P-C4'-P energy: -15.684 tors. eta vs tors. theta energy: -21.536 Dist. restrs. and SS energy: 6.854 (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: 7 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -323.722243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.722243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.824729 (E_RNA) where: Base-Base interactions energy: -242.134 where: short stacking energy: -89.242 Base-Backbone interact. energy: -0.853 local terms energy: -97.837851 where: bonds (distance) C4'-P energy: -15.013 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -23.198 flat angles P-C4'-P energy: -13.929 tors. eta vs tors. theta energy: -17.358 Dist. restrs. and SS energy: 17.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -597.557681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.557681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.967374 (E_RNA) where: Base-Base interactions energy: -440.376 where: short stacking energy: -168.789 Base-Backbone interact. energy: -0.001 local terms energy: -157.589941 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -25.592 tors. eta vs tors. theta energy: -48.203 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -572.055164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.055164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.311809 (E_RNA) where: Base-Base interactions energy: -417.337 where: short stacking energy: -147.305 Base-Backbone interact. energy: -0.322 local terms energy: -154.653543 where: bonds (distance) C4'-P energy: -31.365 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -33.720 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -40.897 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: 1 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -545.519245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.519245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.128868 (E_RNA) where: Base-Base interactions energy: -407.887 where: short stacking energy: -152.729 Base-Backbone interact. energy: 2.857 local terms energy: -141.098674 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -35.779 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -565.347530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.347530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.902635 (E_RNA) where: Base-Base interactions energy: -417.528 where: short stacking energy: -151.958 Base-Backbone interact. energy: -0.132 local terms energy: -148.243069 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -42.519 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -528.925377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.925377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.750703 (E_RNA) where: Base-Base interactions energy: -386.854 where: short stacking energy: -138.751 Base-Backbone interact. energy: 2.218 local terms energy: -145.114933 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -24.220 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -38.743 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: 6, replica: 10 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -522.626818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.626818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.470185 (E_RNA) where: Base-Base interactions energy: -387.877 where: short stacking energy: -137.741 Base-Backbone interact. energy: 0.307 local terms energy: -135.900824 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -16.039 tors. eta vs tors. theta energy: -39.918 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -495.610840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.610840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.703752 (E_RNA) where: Base-Base interactions energy: -375.423 where: short stacking energy: -127.339 Base-Backbone interact. energy: 0.484 local terms energy: -121.764517 where: bonds (distance) C4'-P energy: -23.951 bonds (distance) P-C4' energy: -15.889 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -18.603 tors. eta vs tors. theta energy: -31.112 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -350.033639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.033639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.599353 (E_RNA) where: Base-Base interactions energy: -264.075 where: short stacking energy: -75.438 Base-Backbone interact. energy: 4.968 local terms energy: -101.492704 where: bonds (distance) C4'-P energy: -16.552 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -13.885 tors. eta vs tors. theta energy: -17.474 Dist. restrs. and SS energy: 10.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -321.046840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.046840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.508689 (E_RNA) where: Base-Base interactions energy: -239.481 where: short stacking energy: -85.391 Base-Backbone interact. energy: 0.954 local terms energy: -101.981277 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -29.418 flat angles C4'-P-C4' energy: -21.174 flat angles P-C4'-P energy: -11.995 tors. eta vs tors. theta energy: -12.107 Dist. restrs. and SS energy: 19.462 (S_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: 74 Temperature: 1.350000 Total energy: -327.516122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.516122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.618268 (E_RNA) where: Base-Base interactions energy: -249.457 where: short stacking energy: -84.667 Base-Backbone interact. energy: 2.584 local terms energy: -96.744977 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -12.880 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -17.265 Dist. restrs. and SS energy: 16.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -600.706419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.706419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.919778 (E_RNA) where: Base-Base interactions energy: -435.378 where: short stacking energy: -161.850 Base-Backbone interact. energy: -0.002 local terms energy: -165.539977 where: bonds (distance) C4'-P energy: -28.372 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -25.698 tors. eta vs tors. theta energy: -53.283 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -578.988395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.988395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.403487 (E_RNA) where: Base-Base interactions energy: -416.726 where: short stacking energy: -149.331 Base-Backbone interact. energy: -2.243 local terms energy: -160.434551 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -30.983 flat angles C4'-P-C4' energy: -34.694 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -43.187 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -561.139160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.139160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.408496 (E_RNA) where: Base-Base interactions energy: -424.311 where: short stacking energy: -156.723 Base-Backbone interact. energy: 2.327 local terms energy: -139.424476 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -36.070 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: 4, replica: 5 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -529.771850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.771850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.927514 (E_RNA) where: Base-Base interactions energy: -384.442 where: short stacking energy: -133.763 Base-Backbone interact. energy: -1.085 local terms energy: -146.400954 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -26.627 tors. eta vs tors. theta energy: -40.513 Dist. restrs. and SS energy: 2.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -528.964299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.964299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.580460 (E_RNA) where: Base-Base interactions energy: -397.281 where: short stacking energy: -139.505 Base-Backbone interact. energy: 0.242 local terms energy: -132.541365 where: bonds (distance) C4'-P energy: -10.274 bonds (distance) P-C4' energy: -31.953 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -38.250 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -526.136829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.136829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.717159 (E_RNA) where: Base-Base interactions energy: -384.154 where: short stacking energy: -138.192 Base-Backbone interact. energy: -0.488 local terms energy: -142.075822 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -22.294 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -37.714 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -502.513957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.513957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.409652 (E_RNA) where: Base-Base interactions energy: -379.827 where: short stacking energy: -130.511 Base-Backbone interact. energy: -0.444 local terms energy: -124.138377 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -23.118 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -30.597 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: 8, replica: 7 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -356.457208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.457208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.828677 (E_RNA) where: Base-Base interactions energy: -256.888 where: short stacking energy: -92.627 Base-Backbone interact. energy: -0.287 local terms energy: -111.653289 where: bonds (distance) C4'-P energy: -23.682 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -26.310 flat angles P-C4'-P energy: -13.554 tors. eta vs tors. theta energy: -21.324 Dist. restrs. and SS energy: 12.371 (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: 75 Temperature: 1.300000 Total energy: -354.108746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.108746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.184965 (E_RNA) where: Base-Base interactions energy: -269.553 where: short stacking energy: -78.212 Base-Backbone interact. energy: -0.706 local terms energy: -91.925552 where: bonds (distance) C4'-P energy: -15.380 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -23.645 flat angles P-C4'-P energy: -6.665 tors. eta vs tors. theta energy: -20.069 Dist. restrs. and SS energy: 8.076 (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: 75 Temperature: 1.350000 Total energy: -361.719959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.719959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.300794 (E_RNA) where: Base-Base interactions energy: -269.382 where: short stacking energy: -87.520 Base-Backbone interact. energy: 1.198 local terms energy: -101.649627 where: bonds (distance) C4'-P energy: -25.524 bonds (distance) P-C4' energy: -19.783 flat angles C4'-P-C4' energy: -23.668 flat angles P-C4'-P energy: -14.169 tors. eta vs tors. theta energy: -18.507 Dist. restrs. and SS energy: 7.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.533 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -600.958661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.958661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.282537 (E_RNA) where: Base-Base interactions energy: -433.365 where: short stacking energy: -167.502 Base-Backbone interact. energy: -0.238 local terms energy: -167.680279 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -35.345 flat angles P-C4'-P energy: -26.363 tors. eta vs tors. theta energy: -49.653 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: 9 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -577.896542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.896542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.384401 (E_RNA) where: Base-Base interactions energy: -426.867 where: short stacking energy: -149.040 Base-Backbone interact. energy: -0.058 local terms energy: -151.459610 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -33.864 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -41.450 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: 3, replica: 1 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -551.085419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.085419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.572114 (E_RNA) where: Base-Base interactions energy: -405.095 where: short stacking energy: -146.693 Base-Backbone interact. energy: 1.308 local terms energy: -147.784596 where: bonds (distance) C4'-P energy: -31.708 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -28.317 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -38.556 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -535.921786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.921786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.340653 (E_RNA) where: Base-Base interactions energy: -393.213 where: short stacking energy: -143.685 Base-Backbone interact. energy: -1.161 local terms energy: -144.966513 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -34.190 flat angles P-C4'-P energy: -18.805 tors. eta vs tors. theta energy: -39.731 Dist. restrs. and SS energy: 3.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -522.625765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.625765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.081326 (E_RNA) where: Base-Base interactions energy: -387.102 where: short stacking energy: -131.694 Base-Backbone interact. energy: 1.082 local terms energy: -137.061447 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -29.398 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -16.876 tors. eta vs tors. theta energy: -40.042 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: 76 Temperature: 1.150000 Total energy: -520.929098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.929098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.512078 (E_RNA) where: Base-Base interactions energy: -394.819 where: short stacking energy: -138.894 Base-Backbone interact. energy: -1.079 local terms energy: -126.613992 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -25.367 flat angles P-C4'-P energy: -14.669 tors. eta vs tors. theta energy: -39.651 Dist. restrs. and SS energy: 1.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -487.278022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.278022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.879910 (E_RNA) where: Base-Base interactions energy: -376.025 where: short stacking energy: -134.201 Base-Backbone interact. energy: 2.911 local terms energy: -116.765760 where: bonds (distance) C4'-P energy: -21.803 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -25.728 flat angles P-C4'-P energy: -13.877 tors. eta vs tors. theta energy: -30.732 Dist. restrs. and SS energy: 2.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -380.396709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.396709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.217255 (E_RNA) where: Base-Base interactions energy: -273.452 where: short stacking energy: -93.123 Base-Backbone interact. energy: -0.313 local terms energy: -112.452886 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -21.188 flat angles P-C4'-P energy: -14.574 tors. eta vs tors. theta energy: -23.810 Dist. restrs. and SS energy: 5.821 (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: 2 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -383.991929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.991929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.745941 (E_RNA) where: Base-Base interactions energy: -293.980 where: short stacking energy: -92.755 Base-Backbone interact. energy: 5.368 local terms energy: -103.134510 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -19.520 flat angles P-C4'-P energy: -12.241 tors. eta vs tors. theta energy: -20.555 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: 3 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -324.977871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.977871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.478942 (E_RNA) where: Base-Base interactions energy: -230.839 where: short stacking energy: -85.889 Base-Backbone interact. energy: -0.916 local terms energy: -104.723595 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -27.718 flat angles C4'-P-C4' energy: -20.349 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: -17.767 Dist. restrs. and SS energy: 11.501 (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: 8 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -599.240160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.240160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.284778 (E_RNA) where: Base-Base interactions energy: -431.825 where: short stacking energy: -164.636 Base-Backbone interact. energy: -0.282 local terms energy: -167.178228 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -30.910 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -51.395 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -564.961322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.961322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.304735 (E_RNA) where: Base-Base interactions energy: -426.845 where: short stacking energy: -157.424 Base-Backbone interact. energy: -0.341 local terms energy: -138.118696 where: bonds (distance) C4'-P energy: -23.898 bonds (distance) P-C4' energy: -25.651 flat angles C4'-P-C4' energy: -28.444 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -36.875 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -566.658107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.658107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.043625 (E_RNA) where: Base-Base interactions energy: -418.426 where: short stacking energy: -147.301 Base-Backbone interact. energy: -0.254 local terms energy: -148.363122 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -40.931 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: 10 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -535.585204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.585204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.086015 (E_RNA) where: Base-Base interactions energy: -396.210 where: short stacking energy: -141.707 Base-Backbone interact. energy: -0.701 local terms energy: -139.175565 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -22.720 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -40.204 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -529.079956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.079956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.845294 (E_RNA) where: Base-Base interactions energy: -384.987 where: short stacking energy: -136.067 Base-Backbone interact. energy: 0.057 local terms energy: -144.915107 where: bonds (distance) C4'-P energy: -25.869 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -38.085 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: 4 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -527.426037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.426037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.225914 (E_RNA) where: Base-Base interactions energy: -390.064 where: short stacking energy: -140.193 Base-Backbone interact. energy: -0.952 local terms energy: -137.210033 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -24.815 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -38.860 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: 6 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -484.438003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.438003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.348793 (E_RNA) where: Base-Base interactions energy: -374.579 where: short stacking energy: -136.886 Base-Backbone interact. energy: -0.523 local terms energy: -112.246538 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -15.067 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -10.480 tors. eta vs tors. theta energy: -31.642 Dist. restrs. and SS energy: 2.911 (S_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: 77 Temperature: 1.250000 Total energy: -383.518674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.518674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.430161 (E_RNA) where: Base-Base interactions energy: -300.574 where: short stacking energy: -104.212 Base-Backbone interact. energy: 0.496 local terms energy: -93.352198 where: bonds (distance) C4'-P energy: -18.886 bonds (distance) P-C4' energy: -17.630 flat angles C4'-P-C4' energy: -22.434 flat angles P-C4'-P energy: -8.330 tors. eta vs tors. theta energy: -26.072 Dist. restrs. and SS energy: 9.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -405.084756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.084756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.055082 (E_RNA) where: Base-Base interactions energy: -300.895 where: short stacking energy: -114.027 Base-Backbone interact. energy: -0.355 local terms energy: -113.804298 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -20.393 flat angles C4'-P-C4' energy: -20.081 flat angles P-C4'-P energy: -15.735 tors. eta vs tors. theta energy: -32.506 Dist. restrs. and SS energy: 9.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -321.722778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.722778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.155450 (E_RNA) where: Base-Base interactions energy: -247.281 where: short stacking energy: -76.042 Base-Backbone interact. energy: -0.653 local terms energy: -83.222059 where: bonds (distance) C4'-P energy: -20.146 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -21.732 flat angles P-C4'-P energy: -4.736 tors. eta vs tors. theta energy: -18.216 Dist. restrs. and SS energy: 9.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -606.014654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.014654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.234618 (E_RNA) where: Base-Base interactions energy: -432.598 where: short stacking energy: -166.369 Base-Backbone interact. energy: -0.004 local terms energy: -173.632772 where: bonds (distance) C4'-P energy: -30.105 bonds (distance) P-C4' energy: -34.113 flat angles C4'-P-C4' energy: -33.966 flat angles P-C4'-P energy: -26.065 tors. eta vs tors. theta energy: -49.383 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -568.711275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.711275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.145010 (E_RNA) where: Base-Base interactions energy: -410.349 where: short stacking energy: -143.645 Base-Backbone interact. energy: 2.557 local terms energy: -161.352607 where: bonds (distance) C4'-P energy: -29.993 bonds (distance) P-C4' energy: -33.350 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -24.667 tors. eta vs tors. theta energy: -40.770 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: 3, replica: 9 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -562.143146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.143146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.420186 (E_RNA) where: Base-Base interactions energy: -414.073 where: short stacking energy: -150.674 Base-Backbone interact. energy: -1.895 local terms energy: -146.452191 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -27.906 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -42.328 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -534.250538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.250538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.068074 (E_RNA) where: Base-Base interactions energy: -394.440 where: short stacking energy: -137.969 Base-Backbone interact. energy: -0.546 local terms energy: -142.082175 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -30.314 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -19.192 tors. eta vs tors. theta energy: -38.146 Dist. restrs. and SS energy: 2.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -514.509039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.509039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.103138 (E_RNA) where: Base-Base interactions energy: -378.910 where: short stacking energy: -133.660 Base-Backbone interact. energy: -0.719 local terms energy: -137.473933 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -23.810 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -38.086 Dist. restrs. and SS energy: 2.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -518.531368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.531368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.342631 (E_RNA) where: Base-Base interactions energy: -385.089 where: short stacking energy: -137.669 Base-Backbone interact. energy: -1.881 local terms energy: -134.372312 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -40.706 Dist. restrs. and SS energy: 2.811 (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: 6 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -485.585188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.585188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.583236 (E_RNA) where: Base-Base interactions energy: -371.059 where: short stacking energy: -134.282 Base-Backbone interact. energy: -0.503 local terms energy: -119.020999 where: bonds (distance) C4'-P energy: -19.992 bonds (distance) P-C4' energy: -31.066 flat angles C4'-P-C4' energy: -24.817 flat angles P-C4'-P energy: -10.964 tors. eta vs tors. theta energy: -32.183 Dist. restrs. and SS energy: 4.998 (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: 78 Temperature: 1.250000 Total energy: -394.862789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.862789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.177419 (E_RNA) where: Base-Base interactions energy: -296.647 where: short stacking energy: -105.440 Base-Backbone interact. energy: 4.964 local terms energy: -108.495209 where: bonds (distance) C4'-P energy: -21.550 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -25.464 flat angles P-C4'-P energy: -14.339 tors. eta vs tors. theta energy: -21.045 Dist. restrs. and SS energy: 5.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -393.186202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.186202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.596552 (E_RNA) where: Base-Base interactions energy: -297.821 where: short stacking energy: -107.667 Base-Backbone interact. energy: 2.200 local terms energy: -104.975023 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -22.156 flat angles P-C4'-P energy: -16.286 tors. eta vs tors. theta energy: -24.616 Dist. restrs. and SS energy: 7.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -320.340676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.340676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.686056 (E_RNA) where: Base-Base interactions energy: -229.807 where: short stacking energy: -74.756 Base-Backbone interact. energy: -0.056 local terms energy: -106.822756 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -21.499 flat angles C4'-P-C4' energy: -24.949 flat angles P-C4'-P energy: -13.085 tors. eta vs tors. theta energy: -20.667 Dist. restrs. and SS energy: 16.345 (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: 8 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -602.820123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.820123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.117215 (E_RNA) where: Base-Base interactions energy: -433.277 where: short stacking energy: -163.540 Base-Backbone interact. energy: -0.220 local terms energy: -169.620210 where: bonds (distance) C4'-P energy: -29.296 bonds (distance) P-C4' energy: -32.105 flat angles C4'-P-C4' energy: -35.601 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -51.245 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: 9 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -578.349433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.349433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.114871 (E_RNA) where: Base-Base interactions energy: -421.768 where: short stacking energy: -150.300 Base-Backbone interact. energy: -0.822 local terms energy: -156.525637 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -32.957 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -43.013 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: 3, replica: 1 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -552.853618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.853618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.032107 (E_RNA) where: Base-Base interactions energy: -411.539 where: short stacking energy: -148.079 Base-Backbone interact. energy: 0.079 local terms energy: -141.572303 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: -38.282 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -535.426908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.426908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.338600 (E_RNA) where: Base-Base interactions energy: -402.796 where: short stacking energy: -142.876 Base-Backbone interact. energy: -0.218 local terms energy: -133.324851 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -15.964 tors. eta vs tors. theta energy: -38.201 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: 5, replica: 10 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -521.727204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.727204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.755856 (E_RNA) where: Base-Base interactions energy: -390.622 where: short stacking energy: -143.798 Base-Backbone interact. energy: -1.382 local terms energy: -131.752633 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -28.063 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -39.001 Dist. restrs. and SS energy: 2.029 (S_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: -539.224894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.224894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.653948 (E_RNA) where: Base-Base interactions energy: -401.799 where: short stacking energy: -149.010 Base-Backbone interact. energy: 1.597 local terms energy: -139.452089 where: bonds (distance) C4'-P energy: -18.796 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -39.562 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -480.538867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.538867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.652782 (E_RNA) where: Base-Base interactions energy: -367.123 where: short stacking energy: -126.333 Base-Backbone interact. energy: 1.726 local terms energy: -117.255452 where: bonds (distance) C4'-P energy: -16.386 bonds (distance) P-C4' energy: -22.730 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -16.083 tors. eta vs tors. theta energy: -30.865 Dist. restrs. and SS energy: 2.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -419.180566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.180566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.115121 (E_RNA) where: Base-Base interactions energy: -311.239 where: short stacking energy: -111.087 Base-Backbone interact. energy: -0.273 local terms energy: -113.602169 where: bonds (distance) C4'-P energy: -12.046 bonds (distance) P-C4' energy: -31.502 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -14.493 tors. eta vs tors. theta energy: -25.595 Dist. restrs. and SS energy: 5.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -404.827560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.827560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.022423 (E_RNA) where: Base-Base interactions energy: -310.158 where: short stacking energy: -112.367 Base-Backbone interact. energy: -3.024 local terms energy: -99.841093 where: bonds (distance) C4'-P energy: -24.101 bonds (distance) P-C4' energy: -10.822 flat angles C4'-P-C4' energy: -21.627 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -23.711 Dist. restrs. and SS energy: 8.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -283.091884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.091884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.695355 (E_RNA) where: Base-Base interactions energy: -195.928 where: short stacking energy: -63.427 Base-Backbone interact. energy: -0.037 local terms energy: -102.132150 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -22.932 flat angles C4'-P-C4' energy: -24.515 flat angles P-C4'-P energy: -9.496 tors. eta vs tors. theta energy: -21.551 Dist. restrs. and SS energy: 14.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -598.806002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.806002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.953815 (E_RNA) where: Base-Base interactions energy: -433.428 where: short stacking energy: -160.671 Base-Backbone interact. energy: -0.123 local terms energy: -165.403225 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -32.175 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -50.508 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: 9 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -568.442314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.442314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.761746 (E_RNA) where: Base-Base interactions energy: -419.002 where: short stacking energy: -149.998 Base-Backbone interact. energy: -1.100 local terms energy: -148.659893 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -41.073 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -560.694993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.694993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.268466 (E_RNA) where: Base-Base interactions energy: -420.650 where: short stacking energy: -157.094 Base-Backbone interact. energy: 0.905 local terms energy: -141.524019 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -41.315 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -536.131334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.131334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.384883 (E_RNA) where: Base-Base interactions energy: -396.179 where: short stacking energy: -146.048 Base-Backbone interact. energy: 1.834 local terms energy: -143.241485 where: bonds (distance) C4'-P energy: -27.790 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -40.625 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -549.443646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.443646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.314911 (E_RNA) where: Base-Base interactions energy: -405.827 where: short stacking energy: -147.762 Base-Backbone interact. energy: -0.975 local terms energy: -143.512885 where: bonds (distance) C4'-P energy: -23.297 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -39.032 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -519.896959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.896959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.370125 (E_RNA) where: Base-Base interactions energy: -388.135 where: short stacking energy: -138.068 Base-Backbone interact. energy: -0.599 local terms energy: -131.636615 where: bonds (distance) C4'-P energy: -13.749 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -41.813 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -481.986064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.986064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.246235 (E_RNA) where: Base-Base interactions energy: -369.767 where: short stacking energy: -131.278 Base-Backbone interact. energy: 0.758 local terms energy: -118.236821 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -23.716 flat angles C4'-P-C4' energy: -24.059 flat angles P-C4'-P energy: -18.228 tors. eta vs tors. theta energy: -29.048 Dist. restrs. and SS energy: 5.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -384.978618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.978618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.174888 (E_RNA) where: Base-Base interactions energy: -284.600 where: short stacking energy: -96.987 Base-Backbone interact. energy: -0.608 local terms energy: -108.740856 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -26.402 flat angles P-C4'-P energy: -11.066 tors. eta vs tors. theta energy: -24.176 Dist. restrs. and SS energy: 8.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.774 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -411.627696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.627696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.465411 (E_RNA) where: Base-Base interactions energy: -304.403 where: short stacking energy: -109.437 Base-Backbone interact. energy: 0.002 local terms energy: -113.064848 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -21.611 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -21.896 Dist. restrs. and SS energy: 5.838 (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: 3 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -299.979137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.979137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.652560 (E_RNA) where: Base-Base interactions energy: -219.961 where: short stacking energy: -73.009 Base-Backbone interact. energy: 0.964 local terms energy: -96.655629 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -19.330 flat angles P-C4'-P energy: -10.295 tors. eta vs tors. theta energy: -17.132 Dist. restrs. and SS energy: 15.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -601.682375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.682375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.731826 (E_RNA) where: Base-Base interactions energy: -433.327 where: short stacking energy: -161.407 Base-Backbone interact. energy: -0.001 local terms energy: -168.404821 where: bonds (distance) C4'-P energy: -30.533 bonds (distance) P-C4' energy: -29.101 flat angles C4'-P-C4' energy: -34.431 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -50.450 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: 9 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -570.738722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.738722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.928751 (E_RNA) where: Base-Base interactions energy: -426.310 where: short stacking energy: -155.341 Base-Backbone interact. energy: -0.694 local terms energy: -143.925387 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -22.752 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -41.938 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -561.775173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.775173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.323875 (E_RNA) where: Base-Base interactions energy: -419.368 where: short stacking energy: -153.889 Base-Backbone interact. energy: -1.091 local terms energy: -141.865094 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -27.994 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -40.573 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -539.064514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.064514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.626302 (E_RNA) where: Base-Base interactions energy: -401.219 where: short stacking energy: -139.226 Base-Backbone interact. energy: -0.135 local terms energy: -139.273173 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -27.911 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -36.712 Dist. restrs. and SS energy: 1.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -537.667463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.667463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.448142 (E_RNA) where: Base-Base interactions energy: -399.268 where: short stacking energy: -146.622 Base-Backbone interact. energy: -1.539 local terms energy: -137.640605 where: bonds (distance) C4'-P energy: -21.015 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -38.327 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -519.790601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.790601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.839114 (E_RNA) where: Base-Base interactions energy: -384.181 where: short stacking energy: -134.678 Base-Backbone interact. energy: -0.559 local terms energy: -136.099568 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -37.742 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: 7, replica: 6 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -474.581539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.581539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.364900 (E_RNA) where: Base-Base interactions energy: -356.450 where: short stacking energy: -128.111 Base-Backbone interact. energy: -0.178 local terms energy: -121.737324 where: bonds (distance) C4'-P energy: -30.632 bonds (distance) P-C4' energy: -21.078 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -7.200 tors. eta vs tors. theta energy: -30.094 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: 8, replica: 2 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -435.469827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.469827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.205494 (E_RNA) where: Base-Base interactions energy: -346.491 where: short stacking energy: -120.790 Base-Backbone interact. energy: 1.646 local terms energy: -94.360920 where: bonds (distance) C4'-P energy: -6.524 bonds (distance) P-C4' energy: -12.698 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -28.643 Dist. restrs. and SS energy: 3.736 (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: 7 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -376.168570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.168570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.030185 (E_RNA) where: Base-Base interactions energy: -281.951 where: short stacking energy: -90.105 Base-Backbone interact. energy: -0.062 local terms energy: -104.017622 where: bonds (distance) C4'-P energy: -28.886 bonds (distance) P-C4' energy: -23.808 flat angles C4'-P-C4' energy: -15.348 flat angles P-C4'-P energy: -12.679 tors. eta vs tors. theta energy: -23.296 Dist. restrs. and SS energy: 9.862 (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: 81 Temperature: 1.350000 Total energy: -342.968160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.968160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.309715 (E_RNA) where: Base-Base interactions energy: -257.650 where: short stacking energy: -96.146 Base-Backbone interact. energy: 0.272 local terms energy: -101.931155 where: bonds (distance) C4'-P energy: -21.235 bonds (distance) P-C4' energy: -17.012 flat angles C4'-P-C4' energy: -25.165 flat angles P-C4'-P energy: -12.191 tors. eta vs tors. theta energy: -26.327 Dist. restrs. and SS energy: 16.342 (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: 8 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -605.132431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.132431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.285546 (E_RNA) where: Base-Base interactions energy: -436.236 where: short stacking energy: -161.647 Base-Backbone interact. energy: -0.000 local terms energy: -169.049192 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -34.822 flat angles P-C4'-P energy: -27.314 tors. eta vs tors. theta energy: -50.602 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -574.422961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.422961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.852271 (E_RNA) where: Base-Base interactions energy: -422.191 where: short stacking energy: -149.274 Base-Backbone interact. energy: -1.764 local terms energy: -150.896722 where: bonds (distance) C4'-P energy: -28.794 bonds (distance) P-C4' energy: -31.965 flat angles C4'-P-C4' energy: -27.876 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -40.885 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -567.890449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.890449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.236883 (E_RNA) where: Base-Base interactions energy: -426.964 where: short stacking energy: -152.036 Base-Backbone interact. energy: -0.193 local terms energy: -141.080388 where: bonds (distance) C4'-P energy: -28.601 bonds (distance) P-C4' energy: -21.307 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -40.544 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: 5 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -527.631501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.631501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.994381 (E_RNA) where: Base-Base interactions energy: -394.480 where: short stacking energy: -136.617 Base-Backbone interact. energy: -0.095 local terms energy: -133.419135 where: bonds (distance) C4'-P energy: -21.545 bonds (distance) P-C4' energy: -31.526 flat angles C4'-P-C4' energy: -26.467 flat angles P-C4'-P energy: -15.545 tors. eta vs tors. theta energy: -38.336 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -510.246042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.246042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.581545 (E_RNA) where: Base-Base interactions energy: -382.359 where: short stacking energy: -129.358 Base-Backbone interact. energy: -0.414 local terms energy: -127.809235 where: bonds (distance) C4'-P energy: -17.655 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -22.686 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -40.536 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: 4 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -540.185839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.185839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.406274 (E_RNA) where: Base-Base interactions energy: -400.065 where: short stacking energy: -143.128 Base-Backbone interact. energy: -1.511 local terms energy: -139.830370 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -26.062 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -40.390 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: 7, replica: 6 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -478.408492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.408492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.698758 (E_RNA) where: Base-Base interactions energy: -354.795 where: short stacking energy: -128.697 Base-Backbone interact. energy: 0.333 local terms energy: -128.236967 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -23.710 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -16.051 tors. eta vs tors. theta energy: -33.120 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: 2 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -429.202069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.202069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.484630 (E_RNA) where: Base-Base interactions energy: -319.198 where: short stacking energy: -108.425 Base-Backbone interact. energy: 0.416 local terms energy: -114.702609 where: bonds (distance) C4'-P energy: -18.094 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -24.899 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -27.566 Dist. restrs. and SS energy: 4.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -386.499845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.499845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.968706 (E_RNA) where: Base-Base interactions energy: -298.885 where: short stacking energy: -98.524 Base-Backbone interact. energy: 0.118 local terms energy: -97.201646 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -16.965 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -10.429 tors. eta vs tors. theta energy: -21.513 Dist. restrs. and SS energy: 9.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -354.897356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.897356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.295868 (E_RNA) where: Base-Base interactions energy: -256.845 where: short stacking energy: -84.583 Base-Backbone interact. energy: -0.042 local terms energy: -105.409092 where: bonds (distance) C4'-P energy: -23.098 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -10.138 tors. eta vs tors. theta energy: -21.400 Dist. restrs. and SS energy: 7.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -609.147008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.147008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.427577 (E_RNA) where: Base-Base interactions energy: -442.948 where: short stacking energy: -168.524 Base-Backbone interact. energy: -0.000 local terms energy: -166.479167 where: bonds (distance) C4'-P energy: -27.848 bonds (distance) P-C4' energy: -30.517 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -52.939 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -574.988562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.988562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.436180 (E_RNA) where: Base-Base interactions energy: -424.255 where: short stacking energy: -155.496 Base-Backbone interact. energy: -0.064 local terms energy: -151.117397 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -30.931 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -40.067 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -563.258621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.258621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.963719 (E_RNA) where: Base-Base interactions energy: -417.146 where: short stacking energy: -153.706 Base-Backbone interact. energy: 0.055 local terms energy: -146.872025 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -38.810 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -537.586030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.586030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.143080 (E_RNA) where: Base-Base interactions energy: -399.133 where: short stacking energy: -139.994 Base-Backbone interact. energy: 1.425 local terms energy: -140.435226 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -37.402 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -522.791012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.791012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.522839 (E_RNA) where: Base-Base interactions energy: -385.893 where: short stacking energy: -130.954 Base-Backbone interact. energy: 0.818 local terms energy: -138.447609 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -20.219 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -36.092 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -481.888044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.888044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.281251 (E_RNA) where: Base-Base interactions energy: -365.709 where: short stacking energy: -122.725 Base-Backbone interact. energy: 2.135 local terms energy: -119.707369 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -18.733 flat angles C4'-P-C4' energy: -25.044 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: -30.797 Dist. restrs. and SS energy: 1.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -527.220418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.220418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.102371 (E_RNA) where: Base-Base interactions energy: -403.385 where: short stacking energy: -144.431 Base-Backbone interact. energy: -0.684 local terms energy: -125.033960 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -18.388 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -15.119 tors. eta vs tors. theta energy: -38.703 Dist. restrs. and SS energy: 1.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -388.680498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.680498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.521917 (E_RNA) where: Base-Base interactions energy: -284.426 where: short stacking energy: -113.035 Base-Backbone interact. energy: -0.267 local terms energy: -112.828933 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -23.223 flat angles P-C4'-P energy: -14.726 tors. eta vs tors. theta energy: -25.250 Dist. restrs. and SS energy: 8.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -427.799370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.799370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.035630 (E_RNA) where: Base-Base interactions energy: -323.798 where: short stacking energy: -107.059 Base-Backbone interact. energy: -3.081 local terms energy: -103.156760 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -16.555 flat angles P-C4'-P energy: -16.063 tors. eta vs tors. theta energy: -24.380 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: 10, replica: 7 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -367.570415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.570415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.275791 (E_RNA) where: Base-Base interactions energy: -285.255 where: short stacking energy: -97.799 Base-Backbone interact. energy: 0.084 local terms energy: -93.104527 where: bonds (distance) C4'-P energy: -15.225 bonds (distance) P-C4' energy: -20.635 flat angles C4'-P-C4' energy: -21.168 flat angles P-C4'-P energy: -10.651 tors. eta vs tors. theta energy: -25.426 Dist. restrs. and SS energy: 10.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -602.039274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.039274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.214321 (E_RNA) where: Base-Base interactions energy: -436.528 where: short stacking energy: -166.907 Base-Backbone interact. energy: -0.001 local terms energy: -165.685474 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -28.025 tors. eta vs tors. theta energy: -51.517 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -572.912408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.912408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.672323 (E_RNA) where: Base-Base interactions energy: -424.349 where: short stacking energy: -153.891 Base-Backbone interact. energy: -0.017 local terms energy: -149.976772 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -32.773 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -40.329 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -568.547617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.547617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.437632 (E_RNA) where: Base-Base interactions energy: -425.631 where: short stacking energy: -154.763 Base-Backbone interact. energy: -0.496 local terms energy: -143.311205 where: bonds (distance) C4'-P energy: -20.925 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -42.474 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -525.206911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.206911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.432236 (E_RNA) where: Base-Base interactions energy: -393.715 where: short stacking energy: -140.047 Base-Backbone interact. energy: 4.136 local terms energy: -135.852576 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -21.529 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -40.946 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -537.672618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.672618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.615151 (E_RNA) where: Base-Base interactions energy: -394.895 where: short stacking energy: -144.096 Base-Backbone interact. energy: 0.673 local terms energy: -147.393238 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -33.539 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -38.901 Dist. restrs. and SS energy: 3.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -480.104083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.104083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.594494 (E_RNA) where: Base-Base interactions energy: -376.830 where: short stacking energy: -128.891 Base-Backbone interact. energy: 5.130 local terms energy: -110.894897 where: bonds (distance) C4'-P energy: -18.876 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -10.349 tors. eta vs tors. theta energy: -27.954 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: 7, replica: 4 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -514.462229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.462229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.872075 (E_RNA) where: Base-Base interactions energy: -386.073 where: short stacking energy: -135.952 Base-Backbone interact. energy: -1.775 local terms energy: -128.024253 where: bonds (distance) C4'-P energy: -18.674 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -16.980 tors. eta vs tors. theta energy: -38.755 Dist. restrs. and SS energy: 1.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -390.579910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.579910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.424586 (E_RNA) where: Base-Base interactions energy: -283.286 where: short stacking energy: -93.791 Base-Backbone interact. energy: 2.345 local terms energy: -116.483464 where: bonds (distance) C4'-P energy: -19.194 bonds (distance) P-C4' energy: -32.042 flat angles C4'-P-C4' energy: -24.941 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -20.767 Dist. restrs. and SS energy: 6.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -440.556156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.556156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.084661 (E_RNA) where: Base-Base interactions energy: -331.903 where: short stacking energy: -111.222 Base-Backbone interact. energy: -1.134 local terms energy: -111.047727 where: bonds (distance) C4'-P energy: -21.004 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -26.321 flat angles P-C4'-P energy: -15.762 tors. eta vs tors. theta energy: -24.182 Dist. restrs. and SS energy: 3.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -359.592433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.592433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.420749 (E_RNA) where: Base-Base interactions energy: -272.800 where: short stacking energy: -83.655 Base-Backbone interact. energy: 0.144 local terms energy: -94.764545 where: bonds (distance) C4'-P energy: -11.120 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -20.292 flat angles P-C4'-P energy: -10.534 tors. eta vs tors. theta energy: -25.371 Dist. restrs. and SS energy: 7.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -603.329124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.329124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.453050 (E_RNA) where: Base-Base interactions energy: -435.008 where: short stacking energy: -163.282 Base-Backbone interact. energy: -0.280 local terms energy: -168.164300 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -35.021 flat angles P-C4'-P energy: -27.678 tors. eta vs tors. theta energy: -51.584 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: 9 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -575.382413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.382413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.884287 (E_RNA) where: Base-Base interactions energy: -420.526 where: short stacking energy: -153.757 Base-Backbone interact. energy: 1.224 local terms energy: -156.582540 where: bonds (distance) C4'-P energy: -28.867 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -29.031 tors. eta vs tors. theta energy: -41.438 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: 3, replica: 1 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -565.277782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.277782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.647978 (E_RNA) where: Base-Base interactions energy: -412.405 where: short stacking energy: -144.864 Base-Backbone interact. energy: -0.076 local terms energy: -153.167152 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -30.681 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -40.390 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -540.403485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.403485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.984471 (E_RNA) where: Base-Base interactions energy: -411.790 where: short stacking energy: -149.984 Base-Backbone interact. energy: 3.162 local terms energy: -132.356729 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -25.979 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -37.278 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -529.625350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.625350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.552684 (E_RNA) where: Base-Base interactions energy: -390.104 where: short stacking energy: -142.339 Base-Backbone interact. energy: -1.429 local terms energy: -140.019266 where: bonds (distance) C4'-P energy: -17.711 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -40.873 Dist. restrs. and SS energy: 1.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -525.680128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.680128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.850774 (E_RNA) where: Base-Base interactions energy: -392.988 where: short stacking energy: -142.836 Base-Backbone interact. energy: -0.631 local terms energy: -133.231735 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -21.791 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -41.472 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -447.966143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.966143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.113441 (E_RNA) where: Base-Base interactions energy: -348.505 where: short stacking energy: -126.809 Base-Backbone interact. energy: 8.334 local terms energy: -112.942960 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -21.235 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -28.986 Dist. restrs. and SS energy: 5.147 (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: 2 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -455.644676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.644676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.339408 (E_RNA) where: Base-Base interactions energy: -345.484 where: short stacking energy: -122.168 Base-Backbone interact. energy: 3.068 local terms energy: -114.923200 where: bonds (distance) C4'-P energy: -20.470 bonds (distance) P-C4' energy: -21.205 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -17.628 tors. eta vs tors. theta energy: -23.613 Dist. restrs. and SS energy: 1.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -389.885953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.885953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.480536 (E_RNA) where: Base-Base interactions energy: -292.420 where: short stacking energy: -102.624 Base-Backbone interact. energy: -0.050 local terms energy: -110.011102 where: bonds (distance) C4'-P energy: -19.731 bonds (distance) P-C4' energy: -30.623 flat angles C4'-P-C4' energy: -17.224 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -22.410 Dist. restrs. and SS energy: 12.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -363.751585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.751585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.555942 (E_RNA) where: Base-Base interactions energy: -278.853 where: short stacking energy: -91.578 Base-Backbone interact. energy: -0.148 local terms energy: -93.129517 where: bonds (distance) C4'-P energy: -18.619 bonds (distance) P-C4' energy: -18.744 flat angles C4'-P-C4' energy: -26.493 flat angles P-C4'-P energy: -10.382 tors. eta vs tors. theta energy: -18.891 Dist. restrs. and SS energy: 6.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.574 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -594.716032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.716032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.788834 (E_RNA) where: Base-Base interactions energy: -428.945 where: short stacking energy: -165.651 Base-Backbone interact. energy: -0.284 local terms energy: -165.559539 where: bonds (distance) C4'-P energy: -30.415 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -50.055 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: 9 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -568.918094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.918094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.320480 (E_RNA) where: Base-Base interactions energy: -425.961 where: short stacking energy: -156.260 Base-Backbone interact. energy: 1.512 local terms energy: -145.228485 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -23.924 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -40.459 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -565.209716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.209716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.248055 (E_RNA) where: Base-Base interactions energy: -420.646 where: short stacking energy: -152.132 Base-Backbone interact. energy: -0.112 local terms energy: -145.489350 where: bonds (distance) C4'-P energy: -19.347 bonds (distance) P-C4' energy: -31.902 flat angles C4'-P-C4' energy: -34.043 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -39.171 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: 5 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -550.293193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.293193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.868084 (E_RNA) where: Base-Base interactions energy: -407.895 where: short stacking energy: -147.221 Base-Backbone interact. energy: -0.990 local terms energy: -141.983785 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -34.641 flat angles C4'-P-C4' energy: -28.008 flat angles P-C4'-P energy: -15.269 tors. eta vs tors. theta energy: -37.822 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: 4 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -553.907680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.907680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.287591 (E_RNA) where: Base-Base interactions energy: -415.588 where: short stacking energy: -151.220 Base-Backbone interact. energy: 0.354 local terms energy: -139.054248 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -39.686 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: 10 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -510.478461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.478461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.757268 (E_RNA) where: Base-Base interactions energy: -365.585 where: short stacking energy: -128.587 Base-Backbone interact. energy: -0.345 local terms energy: -147.826982 where: bonds (distance) C4'-P energy: -31.422 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -38.787 Dist. restrs. and SS energy: 3.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -465.802074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.802074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.617547 (E_RNA) where: Base-Base interactions energy: -346.451 where: short stacking energy: -128.083 Base-Backbone interact. energy: 1.493 local terms energy: -123.658924 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -16.320 tors. eta vs tors. theta energy: -28.889 Dist. restrs. and SS energy: 2.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -444.950579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.950579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.325235 (E_RNA) where: Base-Base interactions energy: -323.555 where: short stacking energy: -124.311 Base-Backbone interact. energy: -0.345 local terms energy: -123.425299 where: bonds (distance) C4'-P energy: -24.204 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -26.853 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -28.491 Dist. restrs. and SS energy: 2.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -391.641033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.641033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.292605 (E_RNA) where: Base-Base interactions energy: -287.826 where: short stacking energy: -95.476 Base-Backbone interact. energy: -0.994 local terms energy: -113.472653 where: bonds (distance) C4'-P energy: -12.372 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -22.162 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -31.768 Dist. restrs. and SS energy: 10.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -386.103753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.103753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.929628 (E_RNA) where: Base-Base interactions energy: -292.244 where: short stacking energy: -102.569 Base-Backbone interact. energy: -0.414 local terms energy: -105.271835 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -23.606 flat angles P-C4'-P energy: -15.315 tors. eta vs tors. theta energy: -17.306 Dist. restrs. and SS energy: 11.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -599.296284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.296284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.774958 (E_RNA) where: Base-Base interactions energy: -430.359 where: short stacking energy: -161.316 Base-Backbone interact. energy: -0.003 local terms energy: -169.412776 where: bonds (distance) C4'-P energy: -30.797 bonds (distance) P-C4' energy: -31.187 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -51.059 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -574.975773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.975773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.423604 (E_RNA) where: Base-Base interactions energy: -420.569 where: short stacking energy: -153.798 Base-Backbone interact. energy: -0.944 local terms energy: -153.910897 where: bonds (distance) C4'-P energy: -30.950 bonds (distance) P-C4' energy: -28.302 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -39.278 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -550.379449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.379449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.092147 (E_RNA) where: Base-Base interactions energy: -405.287 where: short stacking energy: -145.232 Base-Backbone interact. energy: 3.352 local terms energy: -149.157625 where: bonds (distance) C4'-P energy: -30.279 bonds (distance) P-C4' energy: -27.346 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -36.949 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -552.101467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.101467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.045285 (E_RNA) where: Base-Base interactions energy: -410.456 where: short stacking energy: -154.901 Base-Backbone interact. energy: -0.512 local terms energy: -142.077224 where: bonds (distance) C4'-P energy: -27.247 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -38.587 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -537.172958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.172958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.084979 (E_RNA) where: Base-Base interactions energy: -399.155 where: short stacking energy: -149.470 Base-Backbone interact. energy: -0.413 local terms energy: -138.555799 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -27.499 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -40.426 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -470.121996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.121996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.290349 (E_RNA) where: Base-Base interactions energy: -366.162 where: short stacking energy: -126.887 Base-Backbone interact. energy: 0.727 local terms energy: -105.855156 where: bonds (distance) C4'-P energy: -26.746 bonds (distance) P-C4' energy: -19.402 flat angles C4'-P-C4' energy: -24.743 flat angles P-C4'-P energy: -11.829 tors. eta vs tors. theta energy: -23.135 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -506.964505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.964505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.572503 (E_RNA) where: Base-Base interactions energy: -387.756 where: short stacking energy: -135.334 Base-Backbone interact. energy: -1.560 local terms energy: -118.257319 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -25.995 flat angles P-C4'-P energy: -10.320 tors. eta vs tors. theta energy: -36.997 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: 6 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -451.647994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.647994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.609456 (E_RNA) where: Base-Base interactions energy: -332.075 where: short stacking energy: -122.608 Base-Backbone interact. energy: -0.371 local terms energy: -124.162973 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -28.550 Dist. restrs. and SS energy: 4.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -386.024275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.024275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.652161 (E_RNA) where: Base-Base interactions energy: -287.472 where: short stacking energy: -114.008 Base-Backbone interact. energy: -0.020 local terms energy: -104.160423 where: bonds (distance) C4'-P energy: -17.984 bonds (distance) P-C4' energy: -20.021 flat angles C4'-P-C4' energy: -22.887 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -25.893 Dist. restrs. and SS energy: 5.628 (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: 7 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -345.730277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.730277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.785355 (E_RNA) where: Base-Base interactions energy: -250.154 where: short stacking energy: -95.490 Base-Backbone interact. energy: 0.413 local terms energy: -109.800392 where: bonds (distance) C4'-P energy: -27.163 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -24.382 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -16.927 Dist. restrs. and SS energy: 13.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.756 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -606.000560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.000560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.240586 (E_RNA) where: Base-Base interactions energy: -441.463 where: short stacking energy: -167.552 Base-Backbone interact. energy: -0.001 local terms energy: -164.776937 where: bonds (distance) C4'-P energy: -26.783 bonds (distance) P-C4' energy: -30.524 flat angles C4'-P-C4' energy: -33.761 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -51.175 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -558.282996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.282996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.701564 (E_RNA) where: Base-Base interactions energy: -410.452 where: short stacking energy: -149.303 Base-Backbone interact. energy: -1.561 local terms energy: -146.688821 where: bonds (distance) C4'-P energy: -26.457 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -39.568 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -574.564575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.564575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.057937 (E_RNA) where: Base-Base interactions energy: -419.407 where: short stacking energy: -156.949 Base-Backbone interact. energy: 0.957 local terms energy: -156.607787 where: bonds (distance) C4'-P energy: -28.314 bonds (distance) P-C4' energy: -29.722 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -26.833 tors. eta vs tors. theta energy: -41.458 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: 9 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -554.850038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.850038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.449031 (E_RNA) where: Base-Base interactions energy: -414.216 where: short stacking energy: -148.481 Base-Backbone interact. energy: 1.891 local terms energy: -143.124097 where: bonds (distance) C4'-P energy: -20.949 bonds (distance) P-C4' energy: -25.164 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -41.695 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -527.951695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.951695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.302109 (E_RNA) where: Base-Base interactions energy: -401.748 where: short stacking energy: -153.467 Base-Backbone interact. energy: -0.057 local terms energy: -130.967699 where: bonds (distance) C4'-P energy: -18.155 bonds (distance) P-C4' energy: -25.739 flat angles C4'-P-C4' energy: -24.742 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -38.560 Dist. restrs. and SS energy: 2.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.470 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -473.235724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.235724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.626768 (E_RNA) where: Base-Base interactions energy: -361.243 where: short stacking energy: -119.488 Base-Backbone interact. energy: 2.013 local terms energy: -114.396620 where: bonds (distance) C4'-P energy: -18.266 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: -23.727 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -527.120533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.120533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.829905 (E_RNA) where: Base-Base interactions energy: -388.805 where: short stacking energy: -140.500 Base-Backbone interact. energy: -0.583 local terms energy: -138.442443 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -17.740 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -43.338 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -461.183581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.183581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.900164 (E_RNA) where: Base-Base interactions energy: -344.674 where: short stacking energy: -119.764 Base-Backbone interact. energy: 0.001 local terms energy: -120.227002 where: bonds (distance) C4'-P energy: -25.893 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -25.544 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: -27.216 Dist. restrs. and SS energy: 3.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -390.991481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.991481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.020443 (E_RNA) where: Base-Base interactions energy: -289.474 where: short stacking energy: -106.535 Base-Backbone interact. energy: -0.877 local terms energy: -109.670206 where: bonds (distance) C4'-P energy: -19.951 bonds (distance) P-C4' energy: -21.618 flat angles C4'-P-C4' energy: -24.473 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -28.165 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: 10, replica: 7 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -365.381881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.381881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.511155 (E_RNA) where: Base-Base interactions energy: -284.396 where: short stacking energy: -100.446 Base-Backbone interact. energy: 1.566 local terms energy: -95.808445 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -19.531 flat angles C4'-P-C4' energy: -19.470 flat angles P-C4'-P energy: -10.275 tors. eta vs tors. theta energy: -18.345 Dist. restrs. and SS energy: 12.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.127 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -594.454203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.454203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.631840 (E_RNA) where: Base-Base interactions energy: -431.457 where: short stacking energy: -166.950 Base-Backbone interact. energy: -0.239 local terms energy: -162.935931 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -25.056 tors. eta vs tors. theta energy: -51.473 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -566.188629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.188629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.398754 (E_RNA) where: Base-Base interactions energy: -422.670 where: short stacking energy: -155.508 Base-Backbone interact. energy: 0.547 local terms energy: -144.276225 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -40.350 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -561.323039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.323039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.104138 (E_RNA) where: Base-Base interactions energy: -424.001 where: short stacking energy: -153.763 Base-Backbone interact. energy: -0.609 local terms energy: -137.494483 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -39.187 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -526.445415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.445415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.057866 (E_RNA) where: Base-Base interactions energy: -381.512 where: short stacking energy: -130.865 Base-Backbone interact. energy: -2.082 local terms energy: -146.859167 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -25.588 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -43.210 Dist. restrs. and SS energy: 3.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -545.510048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.510048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.104491 (E_RNA) where: Base-Base interactions energy: -405.084 where: short stacking energy: -147.407 Base-Backbone interact. energy: -0.549 local terms energy: -140.471235 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -25.552 flat angles C4'-P-C4' energy: -25.998 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -39.682 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -527.771138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.771138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.249684 (E_RNA) where: Base-Base interactions energy: -384.095 where: short stacking energy: -137.430 Base-Backbone interact. energy: 0.184 local terms energy: -144.339110 where: bonds (distance) C4'-P energy: -19.116 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -40.219 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -461.077283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.077283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.652613 (E_RNA) where: Base-Base interactions energy: -337.171 where: short stacking energy: -120.632 Base-Backbone interact. energy: -0.286 local terms energy: -130.195640 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -33.591 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -27.292 Dist. restrs. and SS energy: 6.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -477.465322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.465322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.235377 (E_RNA) where: Base-Base interactions energy: -356.380 where: short stacking energy: -116.035 Base-Backbone interact. energy: -0.068 local terms energy: -123.787050 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -17.556 flat angles C4'-P-C4' energy: -27.580 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -28.747 Dist. restrs. and SS energy: 2.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -381.865192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.865192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.683976 (E_RNA) where: Base-Base interactions energy: -277.237 where: short stacking energy: -103.238 Base-Backbone interact. energy: -1.202 local terms energy: -115.245388 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -22.711 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -15.117 tors. eta vs tors. theta energy: -26.865 Dist. restrs. and SS energy: 11.819 (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: 7 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -363.957992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.957992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.043447 (E_RNA) where: Base-Base interactions energy: -266.057 where: short stacking energy: -93.072 Base-Backbone interact. energy: -0.381 local terms energy: -111.247424 where: bonds (distance) C4'-P energy: -28.562 bonds (distance) P-C4' energy: -19.786 flat angles C4'-P-C4' energy: -22.109 flat angles P-C4'-P energy: -17.322 tors. eta vs tors. theta energy: -23.469 Dist. restrs. and SS energy: 13.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.643 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -581.697466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.697466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.798525 (E_RNA) where: Base-Base interactions energy: -427.861 where: short stacking energy: -152.840 Base-Backbone interact. energy: -2.104 local terms energy: -151.833686 where: bonds (distance) C4'-P energy: -31.190 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -42.627 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: 8 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -586.608850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.608850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.847001 (E_RNA) where: Base-Base interactions energy: -429.004 where: short stacking energy: -158.950 Base-Backbone interact. energy: -0.001 local terms energy: -157.841238 where: bonds (distance) C4'-P energy: -26.067 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -28.249 tors. eta vs tors. theta energy: -47.880 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -551.394481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.394481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.193168 (E_RNA) where: Base-Base interactions energy: -409.608 where: short stacking energy: -147.734 Base-Backbone interact. energy: 3.090 local terms energy: -145.675255 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -31.043 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -37.090 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: 1 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -555.099289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.099289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.604474 (E_RNA) where: Base-Base interactions energy: -419.851 where: short stacking energy: -155.878 Base-Backbone interact. energy: 1.045 local terms energy: -136.798929 where: bonds (distance) C4'-P energy: -20.449 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -26.975 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -38.593 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -543.144621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.144621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.607921 (E_RNA) where: Base-Base interactions energy: -403.867 where: short stacking energy: -145.813 Base-Backbone interact. energy: 0.381 local terms energy: -140.122443 where: bonds (distance) C4'-P energy: -29.381 bonds (distance) P-C4' energy: -18.967 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -40.500 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: 6, replica: 9 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -524.853878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.853878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.863467 (E_RNA) where: Base-Base interactions energy: -393.801 where: short stacking energy: -145.395 Base-Backbone interact. energy: 0.532 local terms energy: -132.595006 where: bonds (distance) C4'-P energy: -19.267 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -35.632 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -477.223549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.223549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.421820 (E_RNA) where: Base-Base interactions energy: -367.096 where: short stacking energy: -126.324 Base-Backbone interact. energy: 0.121 local terms energy: -112.447272 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -23.199 flat angles P-C4'-P energy: -14.561 tors. eta vs tors. theta energy: -30.852 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: 2 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -463.316771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.316771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.988468 (E_RNA) where: Base-Base interactions energy: -346.414 where: short stacking energy: -128.191 Base-Backbone interact. energy: -1.850 local terms energy: -121.277148 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -25.002 flat angles C4'-P-C4' energy: -24.884 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -27.827 Dist. restrs. and SS energy: 5.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -375.187610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.187610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.240366 (E_RNA) where: Base-Base interactions energy: -281.330 where: short stacking energy: -94.131 Base-Backbone interact. energy: -0.512 local terms energy: -103.880828 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -20.276 flat angles C4'-P-C4' energy: -26.288 flat angles P-C4'-P energy: -13.035 tors. eta vs tors. theta energy: -21.814 Dist. restrs. and SS energy: 10.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -396.429556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.429556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.274696 (E_RNA) where: Base-Base interactions energy: -287.651 where: short stacking energy: -106.291 Base-Backbone interact. energy: 0.882 local terms energy: -115.506486 where: bonds (distance) C4'-P energy: -22.162 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -22.981 flat angles P-C4'-P energy: -13.535 tors. eta vs tors. theta energy: -30.062 Dist. restrs. and SS energy: 5.845 (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: 4 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -575.989743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.989743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.115476 (E_RNA) where: Base-Base interactions energy: -424.182 where: short stacking energy: -152.024 Base-Backbone interact. energy: -0.674 local terms energy: -151.259598 where: bonds (distance) C4'-P energy: -23.694 bonds (distance) P-C4' energy: -30.833 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -41.502 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: 91 Temperature: 0.950000 Total energy: -566.791177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.791177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.035768 (E_RNA) where: Base-Base interactions energy: -420.998 where: short stacking energy: -153.959 Base-Backbone interact. energy: 3.441 local terms energy: -149.478627 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -33.804 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -40.320 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -581.957730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.957730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.402237 (E_RNA) where: Base-Base interactions energy: -430.134 where: short stacking energy: -165.719 Base-Backbone interact. energy: -0.122 local terms energy: -152.146256 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -33.512 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -47.574 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: 1 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -553.770862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.770862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.362297 (E_RNA) where: Base-Base interactions energy: -415.498 where: short stacking energy: -148.523 Base-Backbone interact. energy: 6.023 local terms energy: -144.886859 where: bonds (distance) C4'-P energy: -28.386 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -27.384 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -38.273 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -533.706947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.706947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.713154 (E_RNA) where: Base-Base interactions energy: -393.536 where: short stacking energy: -147.864 Base-Backbone interact. energy: -1.284 local terms energy: -139.893180 where: bonds (distance) C4'-P energy: -21.185 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -41.458 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -535.990137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.990137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.695686 (E_RNA) where: Base-Base interactions energy: -392.467 where: short stacking energy: -142.791 Base-Backbone interact. energy: -0.435 local terms energy: -144.793874 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -25.998 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -38.612 Dist. restrs. and SS energy: 1.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -487.228816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.228816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.097421 (E_RNA) where: Base-Base interactions energy: -365.481 where: short stacking energy: -129.285 Base-Backbone interact. energy: 0.146 local terms energy: -123.762094 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -24.858 flat angles C4'-P-C4' energy: -28.757 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -31.932 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: 8, replica: 2 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -444.305132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.305132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.452995 (E_RNA) where: Base-Base interactions energy: -358.123 where: short stacking energy: -122.518 Base-Backbone interact. energy: 1.188 local terms energy: -94.517690 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -8.368 flat angles C4'-P-C4' energy: -23.927 flat angles P-C4'-P energy: -15.652 tors. eta vs tors. theta energy: -22.928 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: 7 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -401.868483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.868483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.513151 (E_RNA) where: Base-Base interactions energy: -305.693 where: short stacking energy: -97.993 Base-Backbone interact. energy: 0.862 local terms energy: -107.682118 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -15.200 flat angles C4'-P-C4' energy: -24.669 flat angles P-C4'-P energy: -18.359 tors. eta vs tors. theta energy: -26.307 Dist. restrs. and SS energy: 10.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -399.800835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.800835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.922055 (E_RNA) where: Base-Base interactions energy: -298.968 where: short stacking energy: -103.251 Base-Backbone interact. energy: -0.910 local terms energy: -107.044040 where: bonds (distance) C4'-P energy: -23.251 bonds (distance) P-C4' energy: -21.107 flat angles C4'-P-C4' energy: -19.676 flat angles P-C4'-P energy: -14.914 tors. eta vs tors. theta energy: -28.097 Dist. restrs. and SS energy: 7.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -565.099065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.099065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.493589 (E_RNA) where: Base-Base interactions energy: -420.682 where: short stacking energy: -154.773 Base-Backbone interact. energy: 2.626 local terms energy: -147.437762 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -40.977 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: 5 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -569.521109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.521109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.149195 (E_RNA) where: Base-Base interactions energy: -429.554 where: short stacking energy: -156.579 Base-Backbone interact. energy: 2.274 local terms energy: -142.869531 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -23.329 flat angles C4'-P-C4' energy: -33.742 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -39.411 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: 3, replica: 8 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -584.534273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.534273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.895944 (E_RNA) where: Base-Base interactions energy: -425.004 where: short stacking energy: -159.310 Base-Backbone interact. energy: -0.003 local terms energy: -159.888589 where: bonds (distance) C4'-P energy: -27.776 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -50.047 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: 1 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -571.295872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.295872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.406926 (E_RNA) where: Base-Base interactions energy: -430.400 where: short stacking energy: -154.958 Base-Backbone interact. energy: 0.919 local terms energy: -141.925713 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -37.800 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -545.688854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.688854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.386034 (E_RNA) where: Base-Base interactions energy: -400.886 where: short stacking energy: -140.858 Base-Backbone interact. energy: -0.111 local terms energy: -145.388754 where: bonds (distance) C4'-P energy: -29.580 bonds (distance) P-C4' energy: -21.301 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -39.579 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: 6, replica: 10 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -521.121354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.121354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.888962 (E_RNA) where: Base-Base interactions energy: -380.276 where: short stacking energy: -134.147 Base-Backbone interact. energy: -1.609 local terms energy: -140.003425 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -40.045 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: 7, replica: 6 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -469.709164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.709164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.178486 (E_RNA) where: Base-Base interactions energy: -357.328 where: short stacking energy: -119.919 Base-Backbone interact. energy: 5.216 local terms energy: -119.067264 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -14.799 tors. eta vs tors. theta energy: -31.315 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: 8, replica: 2 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -455.558857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.558857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.250484 (E_RNA) where: Base-Base interactions energy: -339.166 where: short stacking energy: -106.223 Base-Backbone interact. energy: -1.730 local terms energy: -117.354944 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -23.708 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -24.478 Dist. restrs. and SS energy: 2.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -395.130680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.130680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.499878 (E_RNA) where: Base-Base interactions energy: -289.319 where: short stacking energy: -107.283 Base-Backbone interact. energy: -0.006 local terms energy: -116.174754 where: bonds (distance) C4'-P energy: -11.437 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -20.883 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -34.647 Dist. restrs. and SS energy: 10.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -375.552809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.552809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.835822 (E_RNA) where: Base-Base interactions energy: -278.197 where: short stacking energy: -90.871 Base-Backbone interact. energy: -0.073 local terms energy: -106.225000 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -19.635 flat angles C4'-P-C4' energy: -20.312 flat angles P-C4'-P energy: -15.998 tors. eta vs tors. theta energy: -25.197 Dist. restrs. and SS energy: 8.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -577.734933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.734933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.439683 (E_RNA) where: Base-Base interactions energy: -419.987 where: short stacking energy: -155.637 Base-Backbone interact. energy: -0.472 local terms energy: -157.980656 where: bonds (distance) C4'-P energy: -30.715 bonds (distance) P-C4' energy: -31.408 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -42.820 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: 2, replica: 8 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -592.547415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.547415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.799629 (E_RNA) where: Base-Base interactions energy: -427.575 where: short stacking energy: -164.024 Base-Backbone interact. energy: -0.002 local terms energy: -165.223256 where: bonds (distance) C4'-P energy: -28.670 bonds (distance) P-C4' energy: -29.999 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -26.917 tors. eta vs tors. theta energy: -49.237 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: 93 Temperature: 1.000000 Total energy: -559.006816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.006816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.318410 (E_RNA) where: Base-Base interactions energy: -416.710 where: short stacking energy: -150.133 Base-Backbone interact. energy: 1.929 local terms energy: -144.537537 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -31.815 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -40.294 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -539.370170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.370170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.318937 (E_RNA) where: Base-Base interactions energy: -405.204 where: short stacking energy: -148.387 Base-Backbone interact. energy: -0.589 local terms energy: -134.526251 where: bonds (distance) C4'-P energy: -20.572 bonds (distance) P-C4' energy: -19.143 flat angles C4'-P-C4' energy: -33.449 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -40.811 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: 5, replica: 9 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -534.145016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.145016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.216936 (E_RNA) where: Base-Base interactions energy: -396.647 where: short stacking energy: -139.756 Base-Backbone interact. energy: -0.222 local terms energy: -138.347972 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -21.259 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -39.391 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -514.406009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.406009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.844414 (E_RNA) where: Base-Base interactions energy: -381.726 where: short stacking energy: -135.428 Base-Backbone interact. energy: -0.143 local terms energy: -132.976137 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -17.800 tors. eta vs tors. theta energy: -38.800 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: 6 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -472.607675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.607675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.404155 (E_RNA) where: Base-Base interactions energy: -357.387 where: short stacking energy: -125.655 Base-Backbone interact. energy: -0.143 local terms energy: -119.874878 where: bonds (distance) C4'-P energy: -21.108 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -11.973 tors. eta vs tors. theta energy: -31.007 Dist. restrs. and SS energy: 4.796 (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: 2 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -456.036148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.036148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.178958 (E_RNA) where: Base-Base interactions energy: -339.952 where: short stacking energy: -126.640 Base-Backbone interact. energy: -0.502 local terms energy: -120.725275 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -24.134 flat angles P-C4'-P energy: -16.364 tors. eta vs tors. theta energy: -29.538 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: 93 Temperature: 1.300000 Total energy: -427.714262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.714262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.337660 (E_RNA) where: Base-Base interactions energy: -313.480 where: short stacking energy: -109.494 Base-Backbone interact. energy: 0.100 local terms energy: -120.958396 where: bonds (distance) C4'-P energy: -19.869 bonds (distance) P-C4' energy: -21.673 flat angles C4'-P-C4' energy: -28.239 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -28.178 Dist. restrs. and SS energy: 6.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -374.675200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.675200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.754456 (E_RNA) where: Base-Base interactions energy: -288.658 where: short stacking energy: -107.167 Base-Backbone interact. energy: 0.769 local terms energy: -95.865135 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -11.106 flat angles C4'-P-C4' energy: -24.854 flat angles P-C4'-P energy: -13.884 tors. eta vs tors. theta energy: -24.603 Dist. restrs. and SS energy: 9.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -607.415304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.415304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.528047 (E_RNA) where: Base-Base interactions energy: -433.808 where: short stacking energy: -163.239 Base-Backbone interact. energy: -0.280 local terms energy: -173.440635 where: bonds (distance) C4'-P energy: -30.823 bonds (distance) P-C4' energy: -31.161 flat angles C4'-P-C4' energy: -35.221 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -50.952 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: 4 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -569.876143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.876143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.573970 (E_RNA) where: Base-Base interactions energy: -422.177 where: short stacking energy: -159.389 Base-Backbone interact. energy: -0.436 local terms energy: -147.960907 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -28.189 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -41.302 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: 3, replica: 1 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -549.918730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.918730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.369922 (E_RNA) where: Base-Base interactions energy: -402.744 where: short stacking energy: -150.662 Base-Backbone interact. energy: -0.998 local terms energy: -148.628469 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -25.836 tors. eta vs tors. theta energy: -38.284 Dist. restrs. and SS energy: 2.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -554.269088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.269088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.746164 (E_RNA) where: Base-Base interactions energy: -414.175 where: short stacking energy: -147.640 Base-Backbone interact. energy: -0.854 local terms energy: -140.254186 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -41.454 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -521.976264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.976264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.320227 (E_RNA) where: Base-Base interactions energy: -385.234 where: short stacking energy: -127.853 Base-Backbone interact. energy: 2.385 local terms energy: -139.470730 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -33.860 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -38.951 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -527.030429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.030429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.723871 (E_RNA) where: Base-Base interactions energy: -394.548 where: short stacking energy: -139.073 Base-Backbone interact. energy: -1.180 local terms energy: -134.368448 where: bonds (distance) C4'-P energy: -28.200 bonds (distance) P-C4' energy: -18.516 flat angles C4'-P-C4' energy: -25.378 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -37.840 Dist. restrs. and SS energy: 0.693 (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: 2 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -477.226485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.226485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.257752 (E_RNA) where: Base-Base interactions energy: -359.166 where: short stacking energy: -122.830 Base-Backbone interact. energy: 4.619 local terms energy: -124.711263 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -25.458 Dist. restrs. and SS energy: 2.031 (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: 6 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -487.814433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.814433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.406684 (E_RNA) where: Base-Base interactions energy: -373.936 where: short stacking energy: -137.107 Base-Backbone interact. energy: 1.089 local terms energy: -115.559298 where: bonds (distance) C4'-P energy: -29.405 bonds (distance) P-C4' energy: -20.981 flat angles C4'-P-C4' energy: -21.579 flat angles P-C4'-P energy: -5.576 tors. eta vs tors. theta energy: -38.018 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: 9, replica: 7 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -383.822151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.822151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.934526 (E_RNA) where: Base-Base interactions energy: -287.767 where: short stacking energy: -96.759 Base-Backbone interact. energy: 0.688 local terms energy: -104.854924 where: bonds (distance) C4'-P energy: -16.965 bonds (distance) P-C4' energy: -30.975 flat angles C4'-P-C4' energy: -23.046 flat angles P-C4'-P energy: -11.245 tors. eta vs tors. theta energy: -22.625 Dist. restrs. and SS energy: 8.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -403.599261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.599261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.736966 (E_RNA) where: Base-Base interactions energy: -291.220 where: short stacking energy: -106.120 Base-Backbone interact. energy: 1.094 local terms energy: -121.610237 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -22.635 flat angles C4'-P-C4' energy: -26.076 flat angles P-C4'-P energy: -15.846 tors. eta vs tors. theta energy: -33.283 Dist. restrs. and SS energy: 8.138 (S_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: 95 Temperature: 0.900000 Total energy: -600.390325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.390325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.668720 (E_RNA) where: Base-Base interactions energy: -434.762 where: short stacking energy: -164.029 Base-Backbone interact. energy: -0.002 local terms energy: -165.904171 where: bonds (distance) C4'-P energy: -29.843 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -51.874 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: 4 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -572.857600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.857600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.638978 (E_RNA) where: Base-Base interactions energy: -423.232 where: short stacking energy: -152.330 Base-Backbone interact. energy: 0.410 local terms energy: -150.817109 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -33.588 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -42.648 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -554.814451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.814451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.175551 (E_RNA) where: Base-Base interactions energy: -416.093 where: short stacking energy: -150.348 Base-Backbone interact. energy: -0.857 local terms energy: -139.225453 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -29.383 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -39.317 Dist. restrs. and SS energy: 1.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -555.500391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.500391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.886632 (E_RNA) where: Base-Base interactions energy: -409.853 where: short stacking energy: -146.573 Base-Backbone interact. energy: -1.284 local terms energy: -144.891204 where: bonds (distance) C4'-P energy: -30.405 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -37.465 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -523.363181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.363181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.495225 (E_RNA) where: Base-Base interactions energy: -380.479 where: short stacking energy: -134.730 Base-Backbone interact. energy: 2.324 local terms energy: -147.339890 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -40.294 Dist. restrs. and SS energy: 2.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -482.132802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.132802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.801632 (E_RNA) where: Base-Base interactions energy: -359.433 where: short stacking energy: -126.508 Base-Backbone interact. energy: -0.138 local terms energy: -125.230400 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -24.689 flat angles P-C4'-P energy: -15.551 tors. eta vs tors. theta energy: -31.462 Dist. restrs. and SS energy: 2.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -519.793995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.793995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.549109 (E_RNA) where: Base-Base interactions energy: -396.083 where: short stacking energy: -141.731 Base-Backbone interact. energy: -0.097 local terms energy: -124.368943 where: bonds (distance) C4'-P energy: -19.038 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -25.178 flat angles P-C4'-P energy: -18.869 tors. eta vs tors. theta energy: -37.529 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -496.652999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.652999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.225965 (E_RNA) where: Base-Base interactions energy: -370.725 where: short stacking energy: -135.366 Base-Backbone interact. energy: -0.429 local terms energy: -132.072723 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -26.473 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -37.049 Dist. restrs. and SS energy: 6.573 (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: 7 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -391.077643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.077643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.932662 (E_RNA) where: Base-Base interactions energy: -291.371 where: short stacking energy: -99.669 Base-Backbone interact. energy: -1.124 local terms energy: -106.806783 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -18.345 flat angles P-C4'-P energy: -8.571 tors. eta vs tors. theta energy: -26.212 Dist. restrs. and SS energy: 7.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -397.575010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.575010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.641137 (E_RNA) where: Base-Base interactions energy: -304.623 where: short stacking energy: -96.481 Base-Backbone interact. energy: 4.492 local terms energy: -104.509884 where: bonds (distance) C4'-P energy: -9.898 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -22.741 flat angles P-C4'-P energy: -16.812 tors. eta vs tors. theta energy: -28.573 Dist. restrs. and SS energy: 7.066 (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: 8 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -600.574248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.574248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.791089 (E_RNA) where: Base-Base interactions energy: -433.008 where: short stacking energy: -160.748 Base-Backbone interact. energy: -0.001 local terms energy: -167.782559 where: bonds (distance) C4'-P energy: -32.329 bonds (distance) P-C4' energy: -29.797 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -25.901 tors. eta vs tors. theta energy: -47.657 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: 2, replica: 4 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -563.877655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.877655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.070062 (E_RNA) where: Base-Base interactions energy: -416.664 where: short stacking energy: -145.486 Base-Backbone interact. energy: 0.236 local terms energy: -147.642143 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -32.930 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -41.174 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -555.122461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.122461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.144643 (E_RNA) where: Base-Base interactions energy: -399.484 where: short stacking energy: -146.756 Base-Backbone interact. energy: 1.252 local terms energy: -157.912915 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -30.382 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -26.278 tors. eta vs tors. theta energy: -40.752 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: 4, replica: 5 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -553.988456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.988456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.699738 (E_RNA) where: Base-Base interactions energy: -403.854 where: short stacking energy: -148.355 Base-Backbone interact. energy: -1.000 local terms energy: -151.845783 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -32.725 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -25.778 tors. eta vs tors. theta energy: -40.084 Dist. restrs. and SS energy: 2.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -533.002610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.002610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.145290 (E_RNA) where: Base-Base interactions energy: -393.039 where: short stacking energy: -141.491 Base-Backbone interact. energy: -1.209 local terms energy: -138.896897 where: bonds (distance) C4'-P energy: -22.337 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -40.652 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: 6, replica: 2 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -469.575369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.575369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.264291 (E_RNA) where: Base-Base interactions energy: -360.820 where: short stacking energy: -127.175 Base-Backbone interact. energy: 2.662 local terms energy: -115.106197 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -25.976 flat angles P-C4'-P energy: -13.564 tors. eta vs tors. theta energy: -27.731 Dist. restrs. and SS energy: 3.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -516.587960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.587960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.976153 (E_RNA) where: Base-Base interactions energy: -390.730 where: short stacking energy: -142.454 Base-Backbone interact. energy: -0.527 local terms energy: -125.719392 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -21.747 flat angles C4'-P-C4' energy: -23.689 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -36.160 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -509.733095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.733095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.791504 (E_RNA) where: Base-Base interactions energy: -394.913 where: short stacking energy: -141.548 Base-Backbone interact. energy: 4.551 local terms energy: -120.429610 where: bonds (distance) C4'-P energy: -19.086 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -24.132 flat angles P-C4'-P energy: -14.458 tors. eta vs tors. theta energy: -39.278 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -409.815868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.815868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.049543 (E_RNA) where: Base-Base interactions energy: -301.143 where: short stacking energy: -110.613 Base-Backbone interact. energy: -1.130 local terms energy: -117.776425 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -24.416 flat angles P-C4'-P energy: -12.660 tors. eta vs tors. theta energy: -29.965 Dist. restrs. and SS energy: 10.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -383.883971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.883971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.278890 (E_RNA) where: Base-Base interactions energy: -283.431 where: short stacking energy: -100.289 Base-Backbone interact. energy: 0.299 local terms energy: -113.146738 where: bonds (distance) C4'-P energy: -22.204 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -25.374 flat angles P-C4'-P energy: -16.219 tors. eta vs tors. theta energy: -24.600 Dist. restrs. and SS energy: 12.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -604.174579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.174579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.243732 (E_RNA) where: Base-Base interactions energy: -438.408 where: short stacking energy: -162.090 Base-Backbone interact. energy: -0.001 local terms energy: -165.835139 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -31.063 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -28.215 tors. eta vs tors. theta energy: -50.355 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: 1 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -570.117039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.117039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.460350 (E_RNA) where: Base-Base interactions energy: -419.542 where: short stacking energy: -154.651 Base-Backbone interact. energy: 0.565 local terms energy: -151.483573 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -32.317 flat angles C4'-P-C4' energy: -34.034 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -40.123 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -557.760426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.760426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.602341 (E_RNA) where: Base-Base interactions energy: -407.380 where: short stacking energy: -147.432 Base-Backbone interact. energy: 5.092 local terms energy: -156.314547 where: bonds (distance) C4'-P energy: -33.033 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -43.726 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: 4, replica: 5 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -548.587163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.587163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.800085 (E_RNA) where: Base-Base interactions energy: -411.980 where: short stacking energy: -146.703 Base-Backbone interact. energy: -0.359 local terms energy: -136.499107 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -27.239 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -39.313 Dist. restrs. and SS energy: 0.213 (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: 10 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -536.657246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.657246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.188984 (E_RNA) where: Base-Base interactions energy: -403.085 where: short stacking energy: -145.788 Base-Backbone interact. energy: -0.781 local terms energy: -133.404518 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -26.014 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -40.176 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -529.221073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.221073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.116401 (E_RNA) where: Base-Base interactions energy: -387.036 where: short stacking energy: -136.088 Base-Backbone interact. energy: -1.112 local terms energy: -141.968515 where: bonds (distance) C4'-P energy: -29.008 bonds (distance) P-C4' energy: -30.825 flat angles C4'-P-C4' energy: -26.457 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -37.731 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -480.139769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.139769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.081961 (E_RNA) where: Base-Base interactions energy: -363.248 where: short stacking energy: -128.112 Base-Backbone interact. energy: 3.090 local terms energy: -122.924028 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -17.338 flat angles C4'-P-C4' energy: -33.305 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -27.010 Dist. restrs. and SS energy: 2.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -523.188398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.188398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.872674 (E_RNA) where: Base-Base interactions energy: -403.607 where: short stacking energy: -149.085 Base-Backbone interact. energy: 4.750 local terms energy: -125.015166 where: bonds (distance) C4'-P energy: -17.687 bonds (distance) P-C4' energy: -20.056 flat angles C4'-P-C4' energy: -27.688 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -39.928 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: 97 Temperature: 1.300000 Total energy: -430.351560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.351560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.362087 (E_RNA) where: Base-Base interactions energy: -329.845 where: short stacking energy: -108.967 Base-Backbone interact. energy: -0.169 local terms energy: -104.348431 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -26.400 flat angles C4'-P-C4' energy: -23.093 flat angles P-C4'-P energy: -9.675 tors. eta vs tors. theta energy: -21.482 Dist. restrs. and SS energy: 4.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -374.818838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.818838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.286456 (E_RNA) where: Base-Base interactions energy: -282.670 where: short stacking energy: -99.355 Base-Backbone interact. energy: -0.362 local terms energy: -103.933177 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -21.751 flat angles P-C4'-P energy: -6.695 tors. eta vs tors. theta energy: -23.669 Dist. restrs. and SS energy: 10.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.679 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -582.726851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.726851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.161954 (E_RNA) where: Base-Base interactions energy: -433.164 where: short stacking energy: -159.742 Base-Backbone interact. energy: 0.150 local terms energy: -150.148177 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -30.263 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -42.325 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -588.757005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.757005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.134873 (E_RNA) where: Base-Base interactions energy: -427.590 where: short stacking energy: -158.045 Base-Backbone interact. energy: -0.161 local terms energy: -161.384261 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -33.525 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -49.740 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: 98 Temperature: 1.000000 Total energy: -561.012584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.012584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.843397 (E_RNA) where: Base-Base interactions energy: -410.232 where: short stacking energy: -145.349 Base-Backbone interact. energy: -0.306 local terms energy: -151.304466 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -41.863 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -552.215065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.215065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.753951 (E_RNA) where: Base-Base interactions energy: -414.201 where: short stacking energy: -149.596 Base-Backbone interact. energy: 0.776 local terms energy: -139.328984 where: bonds (distance) C4'-P energy: -18.612 bonds (distance) P-C4' energy: -27.122 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -40.520 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: 6 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -545.143774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.143774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.573915 (E_RNA) where: Base-Base interactions energy: -410.053 where: short stacking energy: -146.219 Base-Backbone interact. energy: 2.213 local terms energy: -138.734157 where: bonds (distance) C4'-P energy: -26.978 bonds (distance) P-C4' energy: -18.098 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -25.398 tors. eta vs tors. theta energy: -40.539 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: 6, replica: 10 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -526.465805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.465805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.694723 (E_RNA) where: Base-Base interactions energy: -400.556 where: short stacking energy: -143.967 Base-Backbone interact. energy: -1.308 local terms energy: -124.830738 where: bonds (distance) C4'-P energy: -24.845 bonds (distance) P-C4' energy: -20.774 flat angles C4'-P-C4' energy: -22.759 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: -40.419 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: 7, replica: 9 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -524.941324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.941324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.565813 (E_RNA) where: Base-Base interactions energy: -393.278 where: short stacking energy: -142.405 Base-Backbone interact. energy: 0.459 local terms energy: -132.746035 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -19.664 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -39.742 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: 2 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -473.173576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.173576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.487925 (E_RNA) where: Base-Base interactions energy: -358.854 where: short stacking energy: -127.881 Base-Backbone interact. energy: 0.632 local terms energy: -118.265825 where: bonds (distance) C4'-P energy: -14.998 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -29.758 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: 9, replica: 7 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -373.211316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.211316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.130881 (E_RNA) where: Base-Base interactions energy: -271.793 where: short stacking energy: -100.533 Base-Backbone interact. energy: 0.114 local terms energy: -113.275038 where: bonds (distance) C4'-P energy: -24.945 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -20.868 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -25.883 Dist. restrs. and SS energy: 10.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.823 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -401.227108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.227108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.165023 (E_RNA) where: Base-Base interactions energy: -298.406 where: short stacking energy: -104.867 Base-Backbone interact. energy: 5.725 local terms energy: -115.484329 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -24.619 flat angles P-C4'-P energy: -16.882 tors. eta vs tors. theta energy: -29.434 Dist. restrs. and SS energy: 6.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -575.551575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.551575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.689269 (E_RNA) where: Base-Base interactions energy: -426.676 where: short stacking energy: -152.067 Base-Backbone interact. energy: -0.849 local terms energy: -148.164269 where: bonds (distance) C4'-P energy: -26.970 bonds (distance) P-C4' energy: -29.746 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -39.784 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -582.953776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.953776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.149420 (E_RNA) where: Base-Base interactions energy: -428.051 where: short stacking energy: -160.371 Base-Backbone interact. energy: -0.048 local terms energy: -155.050669 where: bonds (distance) C4'-P energy: -16.917 bonds (distance) P-C4' energy: -32.570 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -49.302 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: 99 Temperature: 1.000000 Total energy: -560.993644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.993644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.408930 (E_RNA) where: Base-Base interactions energy: -413.436 where: short stacking energy: -151.476 Base-Backbone interact. energy: 1.039 local terms energy: -150.149062 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -33.356 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -38.986 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.137 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -558.838711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.838711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.293088 (E_RNA) where: Base-Base interactions energy: -407.300 where: short stacking energy: -145.082 Base-Backbone interact. energy: -0.285 local terms energy: -151.708287 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -32.033 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -40.743 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -544.008852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.008852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.911455 (E_RNA) where: Base-Base interactions energy: -414.718 where: short stacking energy: -150.613 Base-Backbone interact. energy: 2.503 local terms energy: -132.696511 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -14.244 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -36.758 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: 9 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -543.058124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.058124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.822434 (E_RNA) where: Base-Base interactions energy: -408.505 where: short stacking energy: -145.474 Base-Backbone interact. energy: 1.232 local terms energy: -136.549530 where: bonds (distance) C4'-P energy: -19.919 bonds (distance) P-C4' energy: -21.290 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -38.520 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -512.586806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.586806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.241594 (E_RNA) where: Base-Base interactions energy: -371.459 where: short stacking energy: -130.417 Base-Backbone interact. energy: -0.701 local terms energy: -143.081161 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -38.080 Dist. restrs. and SS energy: 2.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -470.547951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.547951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.252530 (E_RNA) where: Base-Base interactions energy: -360.127 where: short stacking energy: -125.228 Base-Backbone interact. energy: 2.721 local terms energy: -114.846177 where: bonds (distance) C4'-P energy: -18.983 bonds (distance) P-C4' energy: -18.447 flat angles C4'-P-C4' energy: -27.490 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -26.163 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: 9, replica: 7 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -372.556313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.556313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.156287 (E_RNA) where: Base-Base interactions energy: -268.651 where: short stacking energy: -90.576 Base-Backbone interact. energy: 0.978 local terms energy: -115.483349 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -23.496 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -18.350 Dist. restrs. and SS energy: 10.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -407.286165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.286165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.629629 (E_RNA) where: Base-Base interactions energy: -306.870 where: short stacking energy: -106.579 Base-Backbone interact. energy: 2.648 local terms energy: -109.407768 where: bonds (distance) C4'-P energy: -21.040 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -25.060 flat angles P-C4'-P energy: -9.021 tors. eta vs tors. theta energy: -30.109 Dist. restrs. and SS energy: 6.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -593.525008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.525008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.538859 (E_RNA) where: Base-Base interactions energy: -431.229 where: short stacking energy: -159.126 Base-Backbone interact. energy: -0.001 local terms energy: -162.308645 where: bonds (distance) C4'-P energy: -22.503 bonds (distance) P-C4' energy: -32.426 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -50.322 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: 2, replica: 1 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -574.955373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.955373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.211500 (E_RNA) where: Base-Base interactions energy: -420.540 where: short stacking energy: -141.365 Base-Backbone interact. energy: -0.947 local terms energy: -153.724860 where: bonds (distance) C4'-P energy: -29.438 bonds (distance) P-C4' energy: -31.155 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -39.464 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -567.002052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.002052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.575764 (E_RNA) where: Base-Base interactions energy: -409.134 where: short stacking energy: -141.049 Base-Backbone interact. energy: -0.187 local terms energy: -158.254110 where: bonds (distance) C4'-P energy: -33.110 bonds (distance) P-C4' energy: -31.623 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -38.277 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -546.084282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.084282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.874572 (E_RNA) where: Base-Base interactions energy: -400.688 where: short stacking energy: -140.663 Base-Backbone interact. energy: 0.226 local terms energy: -146.413041 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -30.085 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -41.095 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: 5, replica: 9 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -547.589741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.589741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.091995 (E_RNA) where: Base-Base interactions energy: -405.702 where: short stacking energy: -143.560 Base-Backbone interact. energy: -1.919 local terms energy: -140.471467 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -20.752 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -25.672 tors. eta vs tors. theta energy: -38.269 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: 6 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -521.655327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.655327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.545842 (E_RNA) where: Base-Base interactions energy: -388.961 where: short stacking energy: -143.480 Base-Backbone interact. energy: -1.104 local terms energy: -133.481290 where: bonds (distance) C4'-P energy: -30.008 bonds (distance) P-C4' energy: -18.579 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -15.681 tors. eta vs tors. theta energy: -39.603 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: 7, replica: 2 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -461.815692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.815692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.973413 (E_RNA) where: Base-Base interactions energy: -355.689 where: short stacking energy: -123.906 Base-Backbone interact. energy: 3.064 local terms energy: -111.349114 where: bonds (distance) C4'-P energy: -29.790 bonds (distance) P-C4' energy: -12.710 flat angles C4'-P-C4' energy: -21.906 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -28.279 Dist. restrs. and SS energy: 2.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -488.840781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.840781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.728739 (E_RNA) where: Base-Base interactions energy: -376.108 where: short stacking energy: -135.241 Base-Backbone interact. energy: -1.063 local terms energy: -118.557469 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -25.378 flat angles P-C4'-P energy: -13.315 tors. eta vs tors. theta energy: -36.478 Dist. restrs. and SS energy: 6.888 (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: 100 Temperature: 1.300000 Total energy: -416.522537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.522537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.790114 (E_RNA) where: Base-Base interactions energy: -311.259 where: short stacking energy: -111.584 Base-Backbone interact. energy: -1.084 local terms energy: -107.447143 where: bonds (distance) C4'-P energy: -20.643 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -20.181 flat angles P-C4'-P energy: -10.064 tors. eta vs tors. theta energy: -30.066 Dist. restrs. and SS energy: 3.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -375.672568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.672568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.178109 (E_RNA) where: Base-Base interactions energy: -282.354 where: short stacking energy: -91.538 Base-Backbone interact. energy: 0.103 local terms energy: -100.926711 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -12.130 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -21.677 Dist. restrs. and SS energy: 7.506 (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: 8 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -598.613838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.613838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.939611 (E_RNA) where: Base-Base interactions energy: -431.731 where: short stacking energy: -162.570 Base-Backbone interact. energy: -0.002 local terms energy: -167.206957 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -35.745 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -51.041 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: 1 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -577.110816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.110816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.616950 (E_RNA) where: Base-Base interactions energy: -420.586 where: short stacking energy: -154.428 Base-Backbone interact. energy: 2.092 local terms energy: -160.258829 where: bonds (distance) C4'-P energy: -29.604 bonds (distance) P-C4' energy: -32.839 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -27.832 tors. eta vs tors. theta energy: -39.854 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.136 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -562.880469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.880469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.982270 (E_RNA) where: Base-Base interactions energy: -414.955 where: short stacking energy: -148.744 Base-Backbone interact. energy: -1.205 local terms energy: -147.821477 where: bonds (distance) C4'-P energy: -28.513 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -33.722 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -40.316 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -554.377659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.377659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.401461 (E_RNA) where: Base-Base interactions energy: -409.782 where: short stacking energy: -139.122 Base-Backbone interact. energy: -1.109 local terms energy: -144.510524 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -28.811 flat angles C4'-P-C4' energy: -25.830 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -39.111 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: 5, replica: 5 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -550.295604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.295604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.207496 (E_RNA) where: Base-Base interactions energy: -408.547 where: short stacking energy: -147.158 Base-Backbone interact. energy: 0.647 local terms energy: -143.879479 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -40.279 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -541.866373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.866373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.667507 (E_RNA) where: Base-Base interactions energy: -407.399 where: short stacking energy: -149.850 Base-Backbone interact. energy: 4.428 local terms energy: -140.696078 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -26.639 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -40.883 Dist. restrs. and SS energy: 1.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -470.375644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.375644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.201577 (E_RNA) where: Base-Base interactions energy: -339.425 where: short stacking energy: -119.903 Base-Backbone interact. energy: 1.888 local terms energy: -136.664681 where: bonds (distance) C4'-P energy: -26.784 bonds (distance) P-C4' energy: -30.113 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -28.899 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: 8, replica: 10 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -497.829899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.829899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.770811 (E_RNA) where: Base-Base interactions energy: -364.155 where: short stacking energy: -130.869 Base-Backbone interact. energy: 0.774 local terms energy: -137.389675 where: bonds (distance) C4'-P energy: -24.539 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -27.132 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -38.273 Dist. restrs. and SS energy: 2.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -428.066378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.066378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.631958 (E_RNA) where: Base-Base interactions energy: -330.174 where: short stacking energy: -113.602 Base-Backbone interact. energy: 0.299 local terms energy: -103.757249 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -21.828 flat angles P-C4'-P energy: -7.547 tors. eta vs tors. theta energy: -35.566 Dist. restrs. and SS energy: 5.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -367.793622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.793622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.395654 (E_RNA) where: Base-Base interactions energy: -271.024 where: short stacking energy: -92.082 Base-Backbone interact. energy: -0.255 local terms energy: -109.117204 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -15.272 tors. eta vs tors. theta energy: -18.858 Dist. restrs. and SS energy: 12.602 (S_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: 102 Temperature: 0.900000 Total energy: -597.985167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.985167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.251789 (E_RNA) where: Base-Base interactions energy: -435.643 where: short stacking energy: -163.271 Base-Backbone interact. energy: -0.001 local terms energy: -162.608071 where: bonds (distance) C4'-P energy: -28.204 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -34.000 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -50.465 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: 1 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -567.905732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.905732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.207766 (E_RNA) where: Base-Base interactions energy: -422.304 where: short stacking energy: -151.894 Base-Backbone interact. energy: 1.245 local terms energy: -147.148027 where: bonds (distance) C4'-P energy: -31.107 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -39.781 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: 9 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -571.326625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.326625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.690362 (E_RNA) where: Base-Base interactions energy: -421.611 where: short stacking energy: -154.239 Base-Backbone interact. energy: -1.911 local terms energy: -148.168341 where: bonds (distance) C4'-P energy: -28.642 bonds (distance) P-C4' energy: -25.658 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -42.362 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: 102 Temperature: 1.050000 Total energy: -556.888553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.888553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.314916 (E_RNA) where: Base-Base interactions energy: -413.694 where: short stacking energy: -147.819 Base-Backbone interact. energy: -0.575 local terms energy: -143.045736 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -29.609 flat angles C4'-P-C4' energy: -28.194 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -39.797 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: 5 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -551.884020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.884020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.194200 (E_RNA) where: Base-Base interactions energy: -423.245 where: short stacking energy: -153.417 Base-Backbone interact. energy: 1.300 local terms energy: -130.710728 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -20.031 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -15.950 tors. eta vs tors. theta energy: -39.701 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -522.884495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.884495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.013123 (E_RNA) where: Base-Base interactions energy: -391.036 where: short stacking energy: -136.984 Base-Backbone interact. energy: -0.424 local terms energy: -133.553555 where: bonds (distance) C4'-P energy: -21.118 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -40.343 Dist. restrs. and SS energy: 2.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -458.755362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.755362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.969345 (E_RNA) where: Base-Base interactions energy: -333.294 where: short stacking energy: -111.919 Base-Backbone interact. energy: 1.945 local terms energy: -131.620198 where: bonds (distance) C4'-P energy: -25.041 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -28.356 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -31.926 Dist. restrs. and SS energy: 4.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -498.078829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.078829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.737306 (E_RNA) where: Base-Base interactions energy: -367.804 where: short stacking energy: -132.043 Base-Backbone interact. energy: 1.335 local terms energy: -137.268582 where: bonds (distance) C4'-P energy: -13.679 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -38.485 Dist. restrs. and SS energy: 5.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -431.442176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.442176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.156574 (E_RNA) where: Base-Base interactions energy: -316.469 where: short stacking energy: -120.734 Base-Backbone interact. energy: -0.302 local terms energy: -120.385214 where: bonds (distance) C4'-P energy: -18.445 bonds (distance) P-C4' energy: -30.543 flat angles C4'-P-C4' energy: -27.310 flat angles P-C4'-P energy: -12.724 tors. eta vs tors. theta energy: -31.364 Dist. restrs. and SS energy: 5.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -369.779755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.779755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.054831 (E_RNA) where: Base-Base interactions energy: -283.076 where: short stacking energy: -93.858 Base-Backbone interact. energy: -0.941 local terms energy: -99.037065 where: bonds (distance) C4'-P energy: -22.477 bonds (distance) P-C4' energy: -16.291 flat angles C4'-P-C4' energy: -21.784 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -18.775 Dist. restrs. and SS energy: 13.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -590.097065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.097065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.238182 (E_RNA) where: Base-Base interactions energy: -440.270 where: short stacking energy: -164.876 Base-Backbone interact. energy: -0.008 local terms energy: -149.960783 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -22.988 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -49.320 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -567.365948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.365948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.543651 (E_RNA) where: Base-Base interactions energy: -414.415 where: short stacking energy: -145.938 Base-Backbone interact. energy: -0.228 local terms energy: -152.900581 where: bonds (distance) C4'-P energy: -30.548 bonds (distance) P-C4' energy: -28.299 flat angles C4'-P-C4' energy: -25.973 flat angles P-C4'-P energy: -27.463 tors. eta vs tors. theta energy: -40.617 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: 1 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -562.783231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.783231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.874901 (E_RNA) where: Base-Base interactions energy: -429.086 where: short stacking energy: -154.076 Base-Backbone interact. energy: 1.419 local terms energy: -135.208141 where: bonds (distance) C4'-P energy: -16.441 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -38.977 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: 5 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -562.040196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.040196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.463735 (E_RNA) where: Base-Base interactions energy: -423.342 where: short stacking energy: -152.832 Base-Backbone interact. energy: -0.059 local terms energy: -139.062471 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -19.587 flat angles C4'-P-C4' energy: -28.579 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -41.125 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -539.178694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.178694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.672148 (E_RNA) where: Base-Base interactions energy: -390.585 where: short stacking energy: -141.865 Base-Backbone interact. energy: -0.714 local terms energy: -150.373272 where: bonds (distance) C4'-P energy: -19.244 bonds (distance) P-C4' energy: -32.050 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -41.611 Dist. restrs. and SS energy: 2.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -507.731427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.731427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.291004 (E_RNA) where: Base-Base interactions energy: -376.854 where: short stacking energy: -135.457 Base-Backbone interact. energy: -0.484 local terms energy: -133.953826 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -26.385 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -39.882 Dist. restrs. and SS energy: 3.560 (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: 2 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -482.820758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.820758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.624391 (E_RNA) where: Base-Base interactions energy: -353.988 where: short stacking energy: -126.411 Base-Backbone interact. energy: -0.248 local terms energy: -132.388350 where: bonds (distance) C4'-P energy: -27.980 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -26.960 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -31.169 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: 8, replica: 10 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -507.215793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.215793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.920180 (E_RNA) where: Base-Base interactions energy: -376.020 where: short stacking energy: -132.681 Base-Backbone interact. energy: -1.571 local terms energy: -133.328643 where: bonds (distance) C4'-P energy: -20.673 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -36.343 Dist. restrs. and SS energy: 3.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -405.287908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.287908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.860438 (E_RNA) where: Base-Base interactions energy: -303.849 where: short stacking energy: -108.429 Base-Backbone interact. energy: -0.339 local terms energy: -104.672212 where: bonds (distance) C4'-P energy: -23.450 bonds (distance) P-C4' energy: -19.735 flat angles C4'-P-C4' energy: -19.891 flat angles P-C4'-P energy: -15.773 tors. eta vs tors. theta energy: -25.824 Dist. restrs. and SS energy: 3.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -375.130304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.130304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.403334 (E_RNA) where: Base-Base interactions energy: -304.661 where: short stacking energy: -107.488 Base-Backbone interact. energy: 0.269 local terms energy: -82.011666 where: bonds (distance) C4'-P energy: -11.514 bonds (distance) P-C4' energy: -16.649 flat angles C4'-P-C4' energy: -19.204 flat angles P-C4'-P energy: -12.545 tors. eta vs tors. theta energy: -22.100 Dist. restrs. and SS energy: 11.273 (S_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: 104 Temperature: 0.900000 Total energy: -600.152148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.152148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.358795 (E_RNA) where: Base-Base interactions energy: -434.326 where: short stacking energy: -161.917 Base-Backbone interact. energy: -0.157 local terms energy: -165.875994 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -27.815 tors. eta vs tors. theta energy: -50.947 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -569.362022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.362022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.721305 (E_RNA) where: Base-Base interactions energy: -415.374 where: short stacking energy: -147.227 Base-Backbone interact. energy: -0.897 local terms energy: -153.450288 where: bonds (distance) C4'-P energy: -30.024 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -40.463 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -567.564454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.564454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.130957 (E_RNA) where: Base-Base interactions energy: -419.140 where: short stacking energy: -149.800 Base-Backbone interact. energy: 0.889 local terms energy: -149.880146 where: bonds (distance) C4'-P energy: -28.581 bonds (distance) P-C4' energy: -21.152 flat angles C4'-P-C4' energy: -35.882 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -39.217 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -557.547375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.547375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.996301 (E_RNA) where: Base-Base interactions energy: -417.539 where: short stacking energy: -146.107 Base-Backbone interact. energy: -0.105 local terms energy: -140.352238 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -37.639 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -528.811123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.811123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.929644 (E_RNA) where: Base-Base interactions energy: -396.712 where: short stacking energy: -148.918 Base-Backbone interact. energy: 0.678 local terms energy: -133.895177 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -25.413 flat angles P-C4'-P energy: -14.518 tors. eta vs tors. theta energy: -38.646 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -546.523274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.523274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.004768 (E_RNA) where: Base-Base interactions energy: -403.368 where: short stacking energy: -145.096 Base-Backbone interact. energy: 0.631 local terms energy: -144.267883 where: bonds (distance) C4'-P energy: -30.234 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -39.825 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: 104 Temperature: 1.200000 Total energy: -493.514458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.514458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.226819 (E_RNA) where: Base-Base interactions energy: -357.510 where: short stacking energy: -128.475 Base-Backbone interact. energy: -1.964 local terms energy: -135.752907 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -24.892 flat angles C4'-P-C4' energy: -24.740 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -39.089 Dist. restrs. and SS energy: 1.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -453.507730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.507730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.394480 (E_RNA) where: Base-Base interactions energy: -344.606 where: short stacking energy: -113.019 Base-Backbone interact. energy: 4.273 local terms energy: -116.060960 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -24.434 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -26.058 Dist. restrs. and SS energy: 2.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -384.704523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.704523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.708914 (E_RNA) where: Base-Base interactions energy: -303.014 where: short stacking energy: -108.197 Base-Backbone interact. energy: 5.349 local terms energy: -93.043893 where: bonds (distance) C4'-P energy: -17.455 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -21.737 flat angles P-C4'-P energy: -12.114 tors. eta vs tors. theta energy: -18.272 Dist. restrs. and SS energy: 6.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -413.997814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.997814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.422611 (E_RNA) where: Base-Base interactions energy: -307.779 where: short stacking energy: -103.945 Base-Backbone interact. energy: -0.370 local terms energy: -111.272996 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -20.950 flat angles P-C4'-P energy: -15.653 tors. eta vs tors. theta energy: -29.033 Dist. restrs. and SS energy: 5.425 (S_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: 105 Temperature: 0.900000 Total energy: -593.568015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.568015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.749661 (E_RNA) where: Base-Base interactions energy: -431.024 where: short stacking energy: -160.179 Base-Backbone interact. energy: -0.216 local terms energy: -162.510095 where: bonds (distance) C4'-P energy: -29.918 bonds (distance) P-C4' energy: -27.368 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -49.825 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -569.872771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.872771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.390535 (E_RNA) where: Base-Base interactions energy: -419.967 where: short stacking energy: -145.963 Base-Backbone interact. energy: -1.097 local terms energy: -149.326949 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -39.340 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -561.546875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.546875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.301217 (E_RNA) where: Base-Base interactions energy: -427.637 where: short stacking energy: -153.261 Base-Backbone interact. energy: -0.169 local terms energy: -134.495245 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -21.028 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -14.667 tors. eta vs tors. theta energy: -40.927 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: 4, replica: 6 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -568.897356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.897356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.042487 (E_RNA) where: Base-Base interactions energy: -420.416 where: short stacking energy: -148.750 Base-Backbone interact. energy: 0.069 local terms energy: -148.694661 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -34.358 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -40.441 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -542.155247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.155247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.009805 (E_RNA) where: Base-Base interactions energy: -406.689 where: short stacking energy: -149.915 Base-Backbone interact. energy: -1.265 local terms energy: -136.056028 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -26.430 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -39.267 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: 6, replica: 10 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -521.087384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.087384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.249647 (E_RNA) where: Base-Base interactions energy: -385.279 where: short stacking energy: -135.631 Base-Backbone interact. energy: -0.245 local terms energy: -139.725972 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -38.289 Dist. restrs. and SS energy: 4.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -518.921767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.921767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.472846 (E_RNA) where: Base-Base interactions energy: -382.758 where: short stacking energy: -139.494 Base-Backbone interact. energy: 0.288 local terms energy: -137.003790 where: bonds (distance) C4'-P energy: -25.873 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -41.065 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: 2 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -463.557530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.557530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.883055 (E_RNA) where: Base-Base interactions energy: -341.864 where: short stacking energy: -116.141 Base-Backbone interact. energy: 0.163 local terms energy: -124.181452 where: bonds (distance) C4'-P energy: -19.772 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -29.424 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: 9, replica: 7 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -372.879525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.879525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.503298 (E_RNA) where: Base-Base interactions energy: -267.386 where: short stacking energy: -98.510 Base-Backbone interact. energy: -2.302 local terms energy: -115.815424 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -28.448 flat angles C4'-P-C4' energy: -26.709 flat angles P-C4'-P energy: -9.147 tors. eta vs tors. theta energy: -25.791 Dist. restrs. and SS energy: 12.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -411.826849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.826849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.140964 (E_RNA) where: Base-Base interactions energy: -304.651 where: short stacking energy: -104.886 Base-Backbone interact. energy: -0.201 local terms energy: -117.288366 where: bonds (distance) C4'-P energy: -22.895 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -20.144 flat angles P-C4'-P energy: -19.775 tors. eta vs tors. theta energy: -29.768 Dist. restrs. and SS energy: 10.314 (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: 106 Temperature: 0.900000 Total energy: -602.890493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.890493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.024883 (E_RNA) where: Base-Base interactions energy: -440.422 where: short stacking energy: -161.844 Base-Backbone interact. energy: -0.000 local terms energy: -162.602334 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -51.895 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -568.744468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.744468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.500579 (E_RNA) where: Base-Base interactions energy: -425.966 where: short stacking energy: -151.097 Base-Backbone interact. energy: -1.141 local terms energy: -142.393616 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -30.323 flat angles C4'-P-C4' energy: -25.719 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -39.269 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -550.803169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.803169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.595909 (E_RNA) where: Base-Base interactions energy: -418.909 where: short stacking energy: -150.130 Base-Backbone interact. energy: 1.400 local terms energy: -134.087143 where: bonds (distance) C4'-P energy: -23.545 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -26.735 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -38.374 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -551.686180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.686180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.937485 (E_RNA) where: Base-Base interactions energy: -418.074 where: short stacking energy: -147.026 Base-Backbone interact. energy: 0.577 local terms energy: -134.440596 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -26.852 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -38.287 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: 5 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -549.243858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.243858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.711488 (E_RNA) where: Base-Base interactions energy: -411.214 where: short stacking energy: -153.817 Base-Backbone interact. energy: -0.004 local terms energy: -140.117564 where: bonds (distance) C4'-P energy: -24.573 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -38.256 Dist. restrs. and SS energy: 1.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -528.131517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.131517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.694102 (E_RNA) where: Base-Base interactions energy: -387.094 where: short stacking energy: -144.323 Base-Backbone interact. energy: 0.009 local terms energy: -141.609160 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -41.876 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: 4 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -523.116630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.116630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.382639 (E_RNA) where: Base-Base interactions energy: -398.920 where: short stacking energy: -149.443 Base-Backbone interact. energy: -0.267 local terms energy: -127.555945 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -18.211 flat angles C4'-P-C4' energy: -27.048 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -36.594 Dist. restrs. and SS energy: 3.266 (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: 2 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -451.895687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.895687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.380463 (E_RNA) where: Base-Base interactions energy: -331.439 where: short stacking energy: -120.253 Base-Backbone interact. energy: 0.024 local terms energy: -124.965515 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -29.313 Dist. restrs. and SS energy: 4.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -424.772864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.772864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.985193 (E_RNA) where: Base-Base interactions energy: -325.144 where: short stacking energy: -109.403 Base-Backbone interact. energy: 0.118 local terms energy: -105.959646 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -21.007 flat angles P-C4'-P energy: -12.592 tors. eta vs tors. theta energy: -23.731 Dist. restrs. and SS energy: 6.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -369.754878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.754878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.181050 (E_RNA) where: Base-Base interactions energy: -278.400 where: short stacking energy: -101.897 Base-Backbone interact. energy: -0.092 local terms energy: -100.689578 where: bonds (distance) C4'-P energy: -16.076 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -25.158 flat angles P-C4'-P energy: -6.880 tors. eta vs tors. theta energy: -28.614 Dist. restrs. and SS energy: 9.426 (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: 8 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -604.330750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.330750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.529192 (E_RNA) where: Base-Base interactions energy: -438.783 where: short stacking energy: -167.085 Base-Backbone interact. energy: -0.001 local terms energy: -165.745456 where: bonds (distance) C4'-P energy: -31.513 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -52.226 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: 6 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -565.055522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.055522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.749711 (E_RNA) where: Base-Base interactions energy: -416.251 where: short stacking energy: -151.826 Base-Backbone interact. energy: -1.198 local terms energy: -148.301474 where: bonds (distance) C4'-P energy: -29.472 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -41.598 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -555.260392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.260392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.868174 (E_RNA) where: Base-Base interactions energy: -407.859 where: short stacking energy: -146.960 Base-Backbone interact. energy: -1.140 local terms energy: -146.869614 where: bonds (distance) C4'-P energy: -32.950 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -25.328 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -39.628 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: 4, replica: 1 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -551.446096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.446096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.898797 (E_RNA) where: Base-Base interactions energy: -406.527 where: short stacking energy: -148.385 Base-Backbone interact. energy: 0.221 local terms energy: -145.592694 where: bonds (distance) C4'-P energy: -19.417 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -33.884 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -39.949 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -550.873166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.873166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.340238 (E_RNA) where: Base-Base interactions energy: -408.935 where: short stacking energy: -145.260 Base-Backbone interact. energy: 0.356 local terms energy: -142.761098 where: bonds (distance) C4'-P energy: -19.652 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -39.959 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: 4 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -553.121674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.121674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.010894 (E_RNA) where: Base-Base interactions energy: -409.049 where: short stacking energy: -144.912 Base-Backbone interact. energy: -0.346 local terms energy: -144.616256 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -23.703 flat angles C4'-P-C4' energy: -28.932 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -40.636 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -504.248029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.248029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.045521 (E_RNA) where: Base-Base interactions energy: -386.283 where: short stacking energy: -136.595 Base-Backbone interact. energy: -1.962 local terms energy: -120.800979 where: bonds (distance) C4'-P energy: -13.032 bonds (distance) P-C4' energy: -19.796 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -37.708 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: 8, replica: 3 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -436.159538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.159538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.204184 (E_RNA) where: Base-Base interactions energy: -326.013 where: short stacking energy: -118.097 Base-Backbone interact. energy: -0.643 local terms energy: -115.548454 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -15.649 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -18.821 tors. eta vs tors. theta energy: -25.621 Dist. restrs. and SS energy: 6.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -448.995015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.995015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.028593 (E_RNA) where: Base-Base interactions energy: -335.772 where: short stacking energy: -125.280 Base-Backbone interact. energy: -0.162 local terms energy: -118.094877 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -26.487 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -24.389 Dist. restrs. and SS energy: 5.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -364.662330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.662330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.838671 (E_RNA) where: Base-Base interactions energy: -256.406 where: short stacking energy: -90.169 Base-Backbone interact. energy: 0.186 local terms energy: -121.618046 where: bonds (distance) C4'-P energy: -29.766 bonds (distance) P-C4' energy: -28.802 flat angles C4'-P-C4' energy: -26.620 flat angles P-C4'-P energy: -13.780 tors. eta vs tors. theta energy: -22.649 Dist. restrs. and SS energy: 13.176 (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: 8 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -607.709988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.709988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.792928 (E_RNA) where: Base-Base interactions energy: -436.714 where: short stacking energy: -168.640 Base-Backbone interact. energy: -0.008 local terms energy: -171.070966 where: bonds (distance) C4'-P energy: -27.453 bonds (distance) P-C4' energy: -31.114 flat angles C4'-P-C4' energy: -37.631 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -50.970 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: 2, replica: 6 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -552.480700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.480700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.261574 (E_RNA) where: Base-Base interactions energy: -398.140 where: short stacking energy: -146.846 Base-Backbone interact. energy: 0.006 local terms energy: -155.127888 where: bonds (distance) C4'-P energy: -32.346 bonds (distance) P-C4' energy: -31.926 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -40.124 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -555.967461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.967461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.486178 (E_RNA) where: Base-Base interactions energy: -410.693 where: short stacking energy: -148.760 Base-Backbone interact. energy: -0.762 local terms energy: -145.031166 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -29.183 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -38.980 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: 4, replica: 9 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -550.576348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.576348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.023331 (E_RNA) where: Base-Base interactions energy: -399.870 where: short stacking energy: -143.806 Base-Backbone interact. energy: -0.126 local terms energy: -151.027386 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -32.111 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -40.475 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: 4 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -546.620682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.620682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.232756 (E_RNA) where: Base-Base interactions energy: -407.972 where: short stacking energy: -153.530 Base-Backbone interact. energy: -1.023 local terms energy: -139.591874 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -22.344 flat angles C4'-P-C4' energy: -25.778 flat angles P-C4'-P energy: -26.301 tors. eta vs tors. theta energy: -42.371 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.355 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -541.800279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.800279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.414449 (E_RNA) where: Base-Base interactions energy: -406.366 where: short stacking energy: -142.843 Base-Backbone interact. energy: 0.131 local terms energy: -136.179378 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -21.997 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -39.207 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: 7, replica: 10 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -505.761059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.761059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.621429 (E_RNA) where: Base-Base interactions energy: -376.102 where: short stacking energy: -140.315 Base-Backbone interact. energy: 0.497 local terms energy: -131.017096 where: bonds (distance) C4'-P energy: -20.805 bonds (distance) P-C4' energy: -17.968 flat angles C4'-P-C4' energy: -28.331 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -40.862 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -442.705756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.705756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.502722 (E_RNA) where: Base-Base interactions energy: -328.337 where: short stacking energy: -107.647 Base-Backbone interact. energy: -0.065 local terms energy: -116.100545 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -23.327 flat angles P-C4'-P energy: -13.879 tors. eta vs tors. theta energy: -31.405 Dist. restrs. and SS energy: 1.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -360.380778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.380778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.442526 (E_RNA) where: Base-Base interactions energy: -262.728 where: short stacking energy: -99.404 Base-Backbone interact. energy: 1.470 local terms energy: -107.184457 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -25.636 flat angles P-C4'-P energy: -13.192 tors. eta vs tors. theta energy: -18.140 Dist. restrs. and SS energy: 8.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -449.646381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.646381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.003736 (E_RNA) where: Base-Base interactions energy: -336.947 where: short stacking energy: -127.214 Base-Backbone interact. energy: -0.755 local terms energy: -115.302117 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -18.859 flat angles C4'-P-C4' energy: -28.514 flat angles P-C4'-P energy: -17.316 tors. eta vs tors. theta energy: -27.215 Dist. restrs. and SS energy: 3.357 (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: 8 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -606.183195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.183195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.339890 (E_RNA) where: Base-Base interactions energy: -428.549 where: short stacking energy: -161.061 Base-Backbone interact. energy: -0.001 local terms energy: -177.789447 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -33.725 flat angles C4'-P-C4' energy: -35.555 flat angles P-C4'-P energy: -26.884 tors. eta vs tors. theta energy: -52.646 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: 1 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -566.540568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.540568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.166771 (E_RNA) where: Base-Base interactions energy: -418.523 where: short stacking energy: -143.378 Base-Backbone interact. energy: -0.299 local terms energy: -148.344672 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -42.635 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: 3, replica: 6 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -561.948132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.948132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.267732 (E_RNA) where: Base-Base interactions energy: -417.641 where: short stacking energy: -150.206 Base-Backbone interact. energy: -0.564 local terms energy: -144.062095 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -25.105 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -41.404 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -551.510240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.510240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.506408 (E_RNA) where: Base-Base interactions energy: -408.032 where: short stacking energy: -145.390 Base-Backbone interact. energy: 0.635 local terms energy: -145.606046 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -31.030 flat angles C4'-P-C4' energy: -28.339 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -42.083 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -534.443321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.443321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.256743 (E_RNA) where: Base-Base interactions energy: -393.966 where: short stacking energy: -141.237 Base-Backbone interact. energy: 1.242 local terms energy: -142.533160 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -29.968 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -16.383 tors. eta vs tors. theta energy: -41.429 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: 5 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -543.011803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.011803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.599568 (E_RNA) where: Base-Base interactions energy: -397.508 where: short stacking energy: -141.141 Base-Backbone interact. energy: -0.979 local terms energy: -145.112709 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -28.623 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -39.315 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: 7, replica: 10 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -535.066762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.066762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.402291 (E_RNA) where: Base-Base interactions energy: -401.679 where: short stacking energy: -145.325 Base-Backbone interact. energy: 0.491 local terms energy: -134.214936 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -22.773 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -38.580 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -445.785333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.785333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.880580 (E_RNA) where: Base-Base interactions energy: -328.907 where: short stacking energy: -108.158 Base-Backbone interact. energy: -0.207 local terms energy: -119.766208 where: bonds (distance) C4'-P energy: -24.634 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -15.032 tors. eta vs tors. theta energy: -27.257 Dist. restrs. and SS energy: 3.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -381.163001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.163001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.813108 (E_RNA) where: Base-Base interactions energy: -286.187 where: short stacking energy: -104.424 Base-Backbone interact. energy: 2.416 local terms energy: -106.169677 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -15.339 flat angles C4'-P-C4' energy: -26.266 flat angles P-C4'-P energy: -11.572 tors. eta vs tors. theta energy: -26.903 Dist. restrs. and SS energy: 8.650 (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: 2 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -449.281881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.281881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.946964 (E_RNA) where: Base-Base interactions energy: -338.136 where: short stacking energy: -108.946 Base-Backbone interact. energy: 7.988 local terms energy: -122.799490 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -14.498 tors. eta vs tors. theta energy: -27.691 Dist. restrs. and SS energy: 3.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -602.116155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.116155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.260461 (E_RNA) where: Base-Base interactions energy: -432.966 where: short stacking energy: -168.676 Base-Backbone interact. energy: -0.001 local terms energy: -169.292849 where: bonds (distance) C4'-P energy: -31.033 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -34.615 flat angles P-C4'-P energy: -27.007 tors. eta vs tors. theta energy: -51.109 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -566.491850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.491850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.659407 (E_RNA) where: Base-Base interactions energy: -417.962 where: short stacking energy: -151.982 Base-Backbone interact. energy: -0.458 local terms energy: -148.239370 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -29.634 flat angles C4'-P-C4' energy: -33.042 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -41.491 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -566.469574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.469574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.998761 (E_RNA) where: Base-Base interactions energy: -418.504 where: short stacking energy: -152.223 Base-Backbone interact. energy: 1.828 local terms energy: -150.322398 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -39.961 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -545.373074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.373074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.456373 (E_RNA) where: Base-Base interactions energy: -401.352 where: short stacking energy: -152.279 Base-Backbone interact. energy: -0.685 local terms energy: -144.419054 where: bonds (distance) C4'-P energy: -25.053 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -41.362 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: 5, replica: 5 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -536.939165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.939165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.620135 (E_RNA) where: Base-Base interactions energy: -407.750 where: short stacking energy: -148.475 Base-Backbone interact. energy: -1.172 local terms energy: -128.697765 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -29.082 flat angles C4'-P-C4' energy: -23.519 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -37.104 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -527.397511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.397511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.889604 (E_RNA) where: Base-Base interactions energy: -391.861 where: short stacking energy: -134.158 Base-Backbone interact. energy: -1.015 local terms energy: -135.012893 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -22.886 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -38.375 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: 7, replica: 10 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -534.796910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.796910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.597605 (E_RNA) where: Base-Base interactions energy: -392.880 where: short stacking energy: -141.643 Base-Backbone interact. energy: -0.701 local terms energy: -143.015979 where: bonds (distance) C4'-P energy: -32.743 bonds (distance) P-C4' energy: -23.445 flat angles C4'-P-C4' energy: -26.630 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -40.453 Dist. restrs. and SS energy: 1.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -462.867354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.867354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.328253 (E_RNA) where: Base-Base interactions energy: -343.822 where: short stacking energy: -121.429 Base-Backbone interact. energy: -0.530 local terms energy: -121.976798 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -23.841 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -27.537 Dist. restrs. and SS energy: 3.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -458.669265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.669265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.382371 (E_RNA) where: Base-Base interactions energy: -342.141 where: short stacking energy: -122.753 Base-Backbone interact. energy: -0.803 local terms energy: -119.438693 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -22.898 flat angles P-C4'-P energy: -17.690 tors. eta vs tors. theta energy: -30.001 Dist. restrs. and SS energy: 3.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -397.995592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.995592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.557065 (E_RNA) where: Base-Base interactions energy: -293.766 where: short stacking energy: -100.932 Base-Backbone interact. energy: -1.011 local terms energy: -113.484688 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -18.573 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -26.053 Dist. restrs. and SS energy: 9.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -600.073155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.073155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.196857 (E_RNA) where: Base-Base interactions energy: -434.433 where: short stacking energy: -167.212 Base-Backbone interact. energy: -0.005 local terms energy: -165.758810 where: bonds (distance) C4'-P energy: -28.510 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -26.235 tors. eta vs tors. theta energy: -52.704 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -568.542354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.542354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.670773 (E_RNA) where: Base-Base interactions energy: -422.443 where: short stacking energy: -151.166 Base-Backbone interact. energy: 0.910 local terms energy: -148.137528 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -31.833 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -38.719 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -563.279292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.279292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.853448 (E_RNA) where: Base-Base interactions energy: -414.595 where: short stacking energy: -156.315 Base-Backbone interact. energy: -0.826 local terms energy: -148.432964 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -31.253 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -42.160 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -544.883683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.883683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.371981 (E_RNA) where: Base-Base interactions energy: -407.085 where: short stacking energy: -150.037 Base-Backbone interact. energy: -0.785 local terms energy: -137.501652 where: bonds (distance) C4'-P energy: -29.628 bonds (distance) P-C4' energy: -21.610 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -37.453 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: 111 Temperature: 1.100000 Total energy: -536.405615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.405615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.387337 (E_RNA) where: Base-Base interactions energy: -406.507 where: short stacking energy: -148.627 Base-Backbone interact. energy: -0.688 local terms energy: -130.258378 where: bonds (distance) C4'-P energy: -15.980 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -39.347 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -544.942615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.942615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.492907 (E_RNA) where: Base-Base interactions energy: -408.800 where: short stacking energy: -148.527 Base-Backbone interact. energy: 0.660 local terms energy: -137.352621 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -18.979 flat angles C4'-P-C4' energy: -34.268 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -40.322 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -521.578508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.578508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.853439 (E_RNA) where: Base-Base interactions energy: -389.733 where: short stacking energy: -140.017 Base-Backbone interact. energy: 0.453 local terms energy: -134.573056 where: bonds (distance) C4'-P energy: -18.253 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -41.818 Dist. restrs. and SS energy: 2.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -469.207310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.207310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.254367 (E_RNA) where: Base-Base interactions energy: -358.365 where: short stacking energy: -120.914 Base-Backbone interact. energy: 2.784 local terms energy: -114.673312 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -18.990 flat angles C4'-P-C4' energy: -22.628 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -32.925 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: 9, replica: 3 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -449.939614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.939614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.186421 (E_RNA) where: Base-Base interactions energy: -346.861 where: short stacking energy: -115.939 Base-Backbone interact. energy: 2.912 local terms energy: -107.237036 where: bonds (distance) C4'-P energy: -18.736 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -20.450 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -25.982 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -387.947058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.947058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.990537 (E_RNA) where: Base-Base interactions energy: -290.804 where: short stacking energy: -105.115 Base-Backbone interact. energy: -0.088 local terms energy: -105.159626 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -22.145 flat angles P-C4'-P energy: -9.520 tors. eta vs tors. theta energy: -25.402 Dist. restrs. and SS energy: 8.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -594.783202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.783202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.948529 (E_RNA) where: Base-Base interactions energy: -430.748 where: short stacking energy: -168.167 Base-Backbone interact. energy: -0.010 local terms energy: -164.189692 where: bonds (distance) C4'-P energy: -29.226 bonds (distance) P-C4' energy: -34.206 flat angles C4'-P-C4' energy: -25.638 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -49.494 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -570.068787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.068787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.564390 (E_RNA) where: Base-Base interactions energy: -430.626 where: short stacking energy: -159.491 Base-Backbone interact. energy: -1.457 local terms energy: -138.481355 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -28.075 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -38.586 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -558.132914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.132914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.421836 (E_RNA) where: Base-Base interactions energy: -416.010 where: short stacking energy: -147.918 Base-Backbone interact. energy: 2.698 local terms energy: -145.109646 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -39.682 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: 1 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -556.270036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.270036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.641672 (E_RNA) where: Base-Base interactions energy: -406.318 where: short stacking energy: -147.842 Base-Backbone interact. energy: 0.701 local terms energy: -151.024997 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -32.611 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -40.940 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -540.386395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.386395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.967180 (E_RNA) where: Base-Base interactions energy: -399.306 where: short stacking energy: -142.378 Base-Backbone interact. energy: 0.557 local terms energy: -142.749344 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -27.232 tors. eta vs tors. theta energy: -36.021 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -543.287452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.287452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.718813 (E_RNA) where: Base-Base interactions energy: -402.727 where: short stacking energy: -142.694 Base-Backbone interact. energy: -0.044 local terms energy: -140.947204 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -27.647 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -40.960 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -538.313149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.313149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.686372 (E_RNA) where: Base-Base interactions energy: -392.343 where: short stacking energy: -134.822 Base-Backbone interact. energy: 1.761 local terms energy: -149.104602 where: bonds (distance) C4'-P energy: -29.362 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -40.632 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: 2 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -460.478585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.478585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.731370 (E_RNA) where: Base-Base interactions energy: -355.405 where: short stacking energy: -118.134 Base-Backbone interact. energy: 0.708 local terms energy: -107.034178 where: bonds (distance) C4'-P energy: -18.328 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -22.139 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -29.911 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -404.865523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.865523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.644065 (E_RNA) where: Base-Base interactions energy: -302.245 where: short stacking energy: -96.107 Base-Backbone interact. energy: -0.376 local terms energy: -111.216651 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -22.587 flat angles P-C4'-P energy: -16.616 tors. eta vs tors. theta energy: -24.404 Dist. restrs. and SS energy: 8.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -433.105773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.105773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.941597 (E_RNA) where: Base-Base interactions energy: -341.899 where: short stacking energy: -110.970 Base-Backbone interact. energy: -0.063 local terms energy: -94.980415 where: bonds (distance) C4'-P energy: -9.195 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -8.914 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -30.862 Dist. restrs. and SS energy: 3.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -599.515101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.515101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.690069 (E_RNA) where: Base-Base interactions energy: -433.935 where: short stacking energy: -168.067 Base-Backbone interact. energy: -0.001 local terms energy: -165.754523 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -52.137 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -567.543778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.543778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.919143 (E_RNA) where: Base-Base interactions energy: -419.602 where: short stacking energy: -146.377 Base-Backbone interact. energy: -1.256 local terms energy: -147.061248 where: bonds (distance) C4'-P energy: -31.511 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -39.557 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: 6 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -563.365108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.365108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.231974 (E_RNA) where: Base-Base interactions energy: -430.958 where: short stacking energy: -159.540 Base-Backbone interact. energy: -0.485 local terms energy: -132.788584 where: bonds (distance) C4'-P energy: -13.293 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -28.032 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -40.207 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: 4, replica: 1 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -554.060939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.060939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.665264 (E_RNA) where: Base-Base interactions energy: -413.751 where: short stacking energy: -159.079 Base-Backbone interact. energy: -0.534 local terms energy: -140.380034 where: bonds (distance) C4'-P energy: -22.792 bonds (distance) P-C4' energy: -25.186 flat angles C4'-P-C4' energy: -27.649 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -43.259 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: 5, replica: 4 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -537.328142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.328142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.119748 (E_RNA) where: Base-Base interactions energy: -402.348 where: short stacking energy: -145.880 Base-Backbone interact. energy: -0.578 local terms energy: -137.193794 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -32.806 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -13.815 tors. eta vs tors. theta energy: -38.049 Dist. restrs. and SS energy: 2.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -508.860872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.860872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.806661 (E_RNA) where: Base-Base interactions energy: -376.570 where: short stacking energy: -139.027 Base-Backbone interact. energy: -0.376 local terms energy: -135.861605 where: bonds (distance) C4'-P energy: -25.309 bonds (distance) P-C4' energy: -25.846 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -38.474 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: 7, replica: 9 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -526.787580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.787580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.331397 (E_RNA) where: Base-Base interactions energy: -384.794 where: short stacking energy: -136.578 Base-Backbone interact. energy: -0.220 local terms energy: -143.318041 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -31.609 flat angles C4'-P-C4' energy: -24.306 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -41.103 Dist. restrs. and SS energy: 1.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -446.208332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.208332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.944903 (E_RNA) where: Base-Base interactions energy: -331.065 where: short stacking energy: -123.620 Base-Backbone interact. energy: 4.775 local terms energy: -123.654422 where: bonds (distance) C4'-P energy: -25.094 bonds (distance) P-C4' energy: -23.802 flat angles C4'-P-C4' energy: -26.929 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -28.765 Dist. restrs. and SS energy: 3.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -411.927664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.927664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.972730 (E_RNA) where: Base-Base interactions energy: -307.415 where: short stacking energy: -106.165 Base-Backbone interact. energy: 1.445 local terms energy: -109.002787 where: bonds (distance) C4'-P energy: -23.653 bonds (distance) P-C4' energy: -22.409 flat angles C4'-P-C4' energy: -23.573 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: -24.848 Dist. restrs. and SS energy: 3.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -415.237387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.237387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.896146 (E_RNA) where: Base-Base interactions energy: -302.164 where: short stacking energy: -108.274 Base-Backbone interact. energy: 0.426 local terms energy: -122.158353 where: bonds (distance) C4'-P energy: -28.071 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -20.897 flat angles P-C4'-P energy: -17.147 tors. eta vs tors. theta energy: -31.505 Dist. restrs. and SS energy: 8.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -602.271971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.271971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.473469 (E_RNA) where: Base-Base interactions energy: -437.725 where: short stacking energy: -167.122 Base-Backbone interact. energy: -0.001 local terms energy: -164.748029 where: bonds (distance) C4'-P energy: -30.245 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -33.818 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -49.883 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -565.516890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.516890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.804531 (E_RNA) where: Base-Base interactions energy: -418.337 where: short stacking energy: -148.179 Base-Backbone interact. energy: 0.538 local terms energy: -148.005377 where: bonds (distance) C4'-P energy: -22.477 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -39.764 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -563.473547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.473547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.950789 (E_RNA) where: Base-Base interactions energy: -414.884 where: short stacking energy: -152.982 Base-Backbone interact. energy: 0.330 local terms energy: -149.397188 where: bonds (distance) C4'-P energy: -29.974 bonds (distance) P-C4' energy: -23.531 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -40.606 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -551.490147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.490147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.484656 (E_RNA) where: Base-Base interactions energy: -415.740 where: short stacking energy: -151.135 Base-Backbone interact. energy: -0.253 local terms energy: -136.491742 where: bonds (distance) C4'-P energy: -19.488 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -29.420 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -41.187 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -548.721785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.721785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.175667 (E_RNA) where: Base-Base interactions energy: -418.263 where: short stacking energy: -150.593 Base-Backbone interact. energy: 0.272 local terms energy: -131.184826 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -27.677 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -38.234 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: 6, replica: 10 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -514.026407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.026407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.333569 (E_RNA) where: Base-Base interactions energy: -382.335 where: short stacking energy: -139.672 Base-Backbone interact. energy: -0.095 local terms energy: -132.903386 where: bonds (distance) C4'-P energy: -17.815 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -35.546 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: 2 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -499.495681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.495681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.910872 (E_RNA) where: Base-Base interactions energy: -373.900 where: short stacking energy: -131.651 Base-Backbone interact. energy: 0.804 local terms energy: -127.815100 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -26.874 flat angles P-C4'-P energy: -14.949 tors. eta vs tors. theta energy: -31.516 Dist. restrs. and SS energy: 1.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -515.887517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.887517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.964153 (E_RNA) where: Base-Base interactions energy: -380.360 where: short stacking energy: -135.053 Base-Backbone interact. energy: -0.670 local terms energy: -135.934100 where: bonds (distance) C4'-P energy: -28.829 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -11.414 tors. eta vs tors. theta energy: -43.561 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: 9, replica: 3 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -446.857882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.857882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.957903 (E_RNA) where: Base-Base interactions energy: -332.689 where: short stacking energy: -110.882 Base-Backbone interact. energy: -0.396 local terms energy: -118.873471 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -24.776 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -27.357 Dist. restrs. and SS energy: 5.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -389.053152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.053152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.614433 (E_RNA) where: Base-Base interactions energy: -299.335 where: short stacking energy: -96.579 Base-Backbone interact. energy: 0.726 local terms energy: -97.441348 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -21.213 flat angles C4'-P-C4' energy: -21.086 flat angles P-C4'-P energy: -12.597 tors. eta vs tors. theta energy: -20.734 Dist. restrs. and SS energy: 5.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.436 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -602.444796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.444796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.720988 (E_RNA) where: Base-Base interactions energy: -435.249 where: short stacking energy: -163.257 Base-Backbone interact. energy: -0.000 local terms energy: -167.472109 where: bonds (distance) C4'-P energy: -29.801 bonds (distance) P-C4' energy: -28.028 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -27.055 tors. eta vs tors. theta energy: -49.279 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: 115 Temperature: 0.950000 Total energy: -570.967775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.967775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.237456 (E_RNA) where: Base-Base interactions energy: -418.998 where: short stacking energy: -151.292 Base-Backbone interact. energy: -0.477 local terms energy: -151.762035 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -26.193 tors. eta vs tors. theta energy: -40.103 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: 5 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -561.465553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.465553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.787513 (E_RNA) where: Base-Base interactions energy: -416.215 where: short stacking energy: -151.937 Base-Backbone interact. energy: -0.177 local terms energy: -145.913786 where: bonds (distance) C4'-P energy: -16.257 bonds (distance) P-C4' energy: -28.954 flat angles C4'-P-C4' energy: -34.573 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -40.670 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -557.987684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.987684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.253876 (E_RNA) where: Base-Base interactions energy: -406.273 where: short stacking energy: -146.089 Base-Backbone interact. energy: -1.342 local terms energy: -150.639559 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -31.840 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -26.108 tors. eta vs tors. theta energy: -38.796 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: 1 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -550.863838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.863838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.557930 (E_RNA) where: Base-Base interactions energy: -399.670 where: short stacking energy: -149.632 Base-Backbone interact. energy: 1.098 local terms energy: -152.985942 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -33.270 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -42.884 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: 6, replica: 2 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -503.097983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.097983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.279317 (E_RNA) where: Base-Base interactions energy: -377.976 where: short stacking energy: -135.671 Base-Backbone interact. energy: 1.138 local terms energy: -128.646491 where: bonds (distance) C4'-P energy: -20.938 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -26.289 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -34.377 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.206 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -511.359898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.359898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.649418 (E_RNA) where: Base-Base interactions energy: -381.742 where: short stacking energy: -137.078 Base-Backbone interact. energy: 1.160 local terms energy: -132.067186 where: bonds (distance) C4'-P energy: -17.906 bonds (distance) P-C4' energy: -22.242 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -38.673 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: 9 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -514.297521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.297521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.542357 (E_RNA) where: Base-Base interactions energy: -378.027 where: short stacking energy: -136.124 Base-Backbone interact. energy: 1.901 local terms energy: -139.416718 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -36.286 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -430.747738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.747738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.843507 (E_RNA) where: Base-Base interactions energy: -318.751 where: short stacking energy: -115.605 Base-Backbone interact. energy: -0.094 local terms energy: -119.998783 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -15.591 tors. eta vs tors. theta energy: -27.705 Dist. restrs. and SS energy: 8.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -389.513849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.513849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.824835 (E_RNA) where: Base-Base interactions energy: -299.366 where: short stacking energy: -95.733 Base-Backbone interact. energy: -0.476 local terms energy: -95.982427 where: bonds (distance) C4'-P energy: -21.716 bonds (distance) P-C4' energy: -21.766 flat angles C4'-P-C4' energy: -19.303 flat angles P-C4'-P energy: -10.441 tors. eta vs tors. theta energy: -22.756 Dist. restrs. and SS energy: 6.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -599.091060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.091060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.275265 (E_RNA) where: Base-Base interactions energy: -441.541 where: short stacking energy: -164.890 Base-Backbone interact. energy: -0.002 local terms energy: -157.732496 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -29.004 flat angles C4'-P-C4' energy: -33.911 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -47.922 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: 6 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -565.587463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.587463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.037777 (E_RNA) where: Base-Base interactions energy: -422.142 where: short stacking energy: -149.893 Base-Backbone interact. energy: -0.175 local terms energy: -143.720766 where: bonds (distance) C4'-P energy: -26.439 bonds (distance) P-C4' energy: -29.676 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -36.903 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -558.087581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.087581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.544551 (E_RNA) where: Base-Base interactions energy: -421.244 where: short stacking energy: -155.354 Base-Backbone interact. energy: -0.324 local terms energy: -137.034254 where: bonds (distance) C4'-P energy: -18.828 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -40.086 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -543.721434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.721434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.418014 (E_RNA) where: Base-Base interactions energy: -411.235 where: short stacking energy: -151.388 Base-Backbone interact. energy: -0.396 local terms energy: -132.787370 where: bonds (distance) C4'-P energy: -18.103 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -38.349 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: 5, replica: 2 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -510.575702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.575702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.385982 (E_RNA) where: Base-Base interactions energy: -392.822 where: short stacking energy: -140.764 Base-Backbone interact. energy: 2.153 local terms energy: -121.850548 where: bonds (distance) C4'-P energy: -17.967 bonds (distance) P-C4' energy: -18.357 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -32.224 Dist. restrs. and SS energy: 1.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -529.616047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.616047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.370361 (E_RNA) where: Base-Base interactions energy: -383.897 where: short stacking energy: -135.281 Base-Backbone interact. energy: -0.267 local terms energy: -147.206816 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -30.586 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -38.014 Dist. restrs. and SS energy: 1.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -532.235331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.235331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.883865 (E_RNA) where: Base-Base interactions energy: -405.061 where: short stacking energy: -143.726 Base-Backbone interact. energy: -0.541 local terms energy: -127.281321 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -35.510 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: 8, replica: 10 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -491.850362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.850362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.410038 (E_RNA) where: Base-Base interactions energy: -368.986 where: short stacking energy: -133.560 Base-Backbone interact. energy: 4.698 local terms energy: -130.122458 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -17.813 tors. eta vs tors. theta energy: -36.621 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: 116 Temperature: 1.300000 Total energy: -431.250129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.250129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.090604 (E_RNA) where: Base-Base interactions energy: -318.842 where: short stacking energy: -107.876 Base-Backbone interact. energy: 0.152 local terms energy: -117.401055 where: bonds (distance) C4'-P energy: -24.904 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -26.518 flat angles P-C4'-P energy: -12.043 tors. eta vs tors. theta energy: -25.968 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: 7 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -418.213010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.213010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.622741 (E_RNA) where: Base-Base interactions energy: -312.686 where: short stacking energy: -109.128 Base-Backbone interact. energy: 1.227 local terms energy: -113.199221 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -26.457 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -23.774 Dist. restrs. and SS energy: 5.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.036 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -597.902387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.902387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.078117 (E_RNA) where: Base-Base interactions energy: -431.936 where: short stacking energy: -162.193 Base-Backbone interact. energy: -0.000 local terms energy: -166.141726 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -33.398 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -51.576 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: 6 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -565.681864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.681864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.929828 (E_RNA) where: Base-Base interactions energy: -420.455 where: short stacking energy: -149.905 Base-Backbone interact. energy: 5.487 local terms energy: -150.961697 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -34.030 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -41.056 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -562.026010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.026010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.687043 (E_RNA) where: Base-Base interactions energy: -411.946 where: short stacking energy: -152.407 Base-Backbone interact. energy: -0.625 local terms energy: -150.115759 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -34.356 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -39.980 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -538.251611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.251611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.007065 (E_RNA) where: Base-Base interactions energy: -401.170 where: short stacking energy: -148.723 Base-Backbone interact. energy: -1.288 local terms energy: -136.549386 where: bonds (distance) C4'-P energy: -20.216 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -27.305 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -41.061 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -506.845402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.845402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.790172 (E_RNA) where: Base-Base interactions energy: -373.282 where: short stacking energy: -123.023 Base-Backbone interact. energy: 0.633 local terms energy: -135.140946 where: bonds (distance) C4'-P energy: -19.375 bonds (distance) P-C4' energy: -32.557 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -32.645 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: 117 Temperature: 1.150000 Total energy: -530.780975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.780975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.384423 (E_RNA) where: Base-Base interactions energy: -390.100 where: short stacking energy: -139.522 Base-Backbone interact. energy: -0.498 local terms energy: -141.785968 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -30.802 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -40.440 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: 7, replica: 1 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -520.968633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.968633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.542790 (E_RNA) where: Base-Base interactions energy: -390.590 where: short stacking energy: -141.116 Base-Backbone interact. energy: -0.231 local terms energy: -130.722288 where: bonds (distance) C4'-P energy: -27.442 bonds (distance) P-C4' energy: -16.304 flat angles C4'-P-C4' energy: -28.477 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -38.865 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -495.461584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.461584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.291208 (E_RNA) where: Base-Base interactions energy: -380.569 where: short stacking energy: -135.369 Base-Backbone interact. energy: 4.523 local terms energy: -120.245479 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -23.821 flat angles P-C4'-P energy: -12.547 tors. eta vs tors. theta energy: -36.684 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -403.340560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.340560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.829606 (E_RNA) where: Base-Base interactions energy: -299.183 where: short stacking energy: -98.983 Base-Backbone interact. energy: -0.123 local terms energy: -111.523069 where: bonds (distance) C4'-P energy: -26.642 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -24.357 flat angles P-C4'-P energy: -11.163 tors. eta vs tors. theta energy: -23.860 Dist. restrs. and SS energy: 7.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -395.533440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.533440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.748251 (E_RNA) where: Base-Base interactions energy: -296.961 where: short stacking energy: -98.736 Base-Backbone interact. energy: -0.847 local terms energy: -105.940634 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -13.501 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -25.065 Dist. restrs. and SS energy: 8.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -602.527672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.527672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.794255 (E_RNA) where: Base-Base interactions energy: -433.240 where: short stacking energy: -163.012 Base-Backbone interact. energy: -0.157 local terms energy: -169.396875 where: bonds (distance) C4'-P energy: -34.869 bonds (distance) P-C4' energy: -32.293 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -49.948 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: 6 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -564.773712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.773712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.961040 (E_RNA) where: Base-Base interactions energy: -416.165 where: short stacking energy: -152.823 Base-Backbone interact. energy: 0.443 local terms energy: -149.238795 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -32.881 flat angles C4'-P-C4' energy: -27.906 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -41.889 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -553.400055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.400055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.314187 (E_RNA) where: Base-Base interactions energy: -403.878 where: short stacking energy: -148.288 Base-Backbone interact. energy: -1.591 local terms energy: -148.845280 where: bonds (distance) C4'-P energy: -28.775 bonds (distance) P-C4' energy: -21.699 flat angles C4'-P-C4' energy: -33.154 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: -39.751 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -554.826565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.826565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.468781 (E_RNA) where: Base-Base interactions energy: -407.510 where: short stacking energy: -145.478 Base-Backbone interact. energy: -0.552 local terms energy: -147.407042 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -35.655 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -37.938 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: 5, replica: 9 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -538.752247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.752247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.800290 (E_RNA) where: Base-Base interactions energy: -387.613 where: short stacking energy: -140.284 Base-Backbone interact. energy: -1.937 local terms energy: -152.249867 where: bonds (distance) C4'-P energy: -28.586 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -29.243 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -46.242 Dist. restrs. and SS energy: 3.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -506.740113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.740113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.443155 (E_RNA) where: Base-Base interactions energy: -381.091 where: short stacking energy: -131.004 Base-Backbone interact. energy: 1.104 local terms energy: -128.456002 where: bonds (distance) C4'-P energy: -27.205 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -25.174 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -32.391 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: 7, replica: 1 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -521.944074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.944074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.513110 (E_RNA) where: Base-Base interactions energy: -381.930 where: short stacking energy: -134.164 Base-Backbone interact. energy: -1.325 local terms energy: -139.258711 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -26.753 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -39.208 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: 8, replica: 10 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -497.765703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.765703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.789976 (E_RNA) where: Base-Base interactions energy: -369.779 where: short stacking energy: -127.571 Base-Backbone interact. energy: 0.088 local terms energy: -129.099473 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -26.496 flat angles P-C4'-P energy: -15.844 tors. eta vs tors. theta energy: -39.735 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: 9, replica: 3 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -436.947557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.947557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.371926 (E_RNA) where: Base-Base interactions energy: -332.329 where: short stacking energy: -119.997 Base-Backbone interact. energy: -0.387 local terms energy: -106.655269 where: bonds (distance) C4'-P energy: -20.249 bonds (distance) P-C4' energy: -22.058 flat angles C4'-P-C4' energy: -24.743 flat angles P-C4'-P energy: -12.447 tors. eta vs tors. theta energy: -27.158 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: 10, replica: 7 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -403.604212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.604212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.873940 (E_RNA) where: Base-Base interactions energy: -303.670 where: short stacking energy: -103.778 Base-Backbone interact. energy: 1.096 local terms energy: -111.171419 where: bonds (distance) C4'-P energy: -19.590 bonds (distance) P-C4' energy: -21.737 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -21.691 Dist. restrs. and SS energy: 8.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.872 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -606.354530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.354530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.424108 (E_RNA) where: Base-Base interactions energy: -439.921 where: short stacking energy: -167.143 Base-Backbone interact. energy: -0.010 local terms energy: -166.493483 where: bonds (distance) C4'-P energy: -21.666 bonds (distance) P-C4' energy: -33.075 flat angles C4'-P-C4' energy: -35.148 flat angles P-C4'-P energy: -26.048 tors. eta vs tors. theta energy: -50.556 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: 6 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -567.106595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.106595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.679859 (E_RNA) where: Base-Base interactions energy: -420.557 where: short stacking energy: -153.597 Base-Backbone interact. energy: 2.875 local terms energy: -149.997666 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -26.394 tors. eta vs tors. theta energy: -41.274 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: 4 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -558.516664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.516664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.980553 (E_RNA) where: Base-Base interactions energy: -421.811 where: short stacking energy: -150.056 Base-Backbone interact. energy: -0.596 local terms energy: -137.437745 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -16.795 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -40.028 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.865 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -547.536520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.536520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.756432 (E_RNA) where: Base-Base interactions energy: -414.302 where: short stacking energy: -146.596 Base-Backbone interact. energy: -1.058 local terms energy: -132.396450 where: bonds (distance) C4'-P energy: -13.055 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -39.532 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: 9 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -548.762105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.762105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.175607 (E_RNA) where: Base-Base interactions energy: -405.503 where: short stacking energy: -141.372 Base-Backbone interact. energy: 0.220 local terms energy: -143.892306 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -40.479 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: 119 Temperature: 1.150000 Total energy: -537.650064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.650064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.367369 (E_RNA) where: Base-Base interactions energy: -392.504 where: short stacking energy: -143.630 Base-Backbone interact. energy: 0.009 local terms energy: -145.872581 where: bonds (distance) C4'-P energy: -21.090 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -43.553 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -492.439819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.439819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.561126 (E_RNA) where: Base-Base interactions energy: -376.989 where: short stacking energy: -132.812 Base-Backbone interact. energy: 0.278 local terms energy: -117.851065 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -21.456 flat angles C4'-P-C4' energy: -27.133 flat angles P-C4'-P energy: -17.167 tors. eta vs tors. theta energy: -28.898 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: 8, replica: 10 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -501.059307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.059307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.716161 (E_RNA) where: Base-Base interactions energy: -377.920 where: short stacking energy: -132.822 Base-Backbone interact. energy: -0.677 local terms energy: -124.118564 where: bonds (distance) C4'-P energy: -22.050 bonds (distance) P-C4' energy: -16.884 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -37.679 Dist. restrs. and SS energy: 1.657 (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: 3 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -422.333464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.333464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.947383 (E_RNA) where: Base-Base interactions energy: -310.124 where: short stacking energy: -106.757 Base-Backbone interact. energy: -0.689 local terms energy: -118.134726 where: bonds (distance) C4'-P energy: -23.683 bonds (distance) P-C4' energy: -30.263 flat angles C4'-P-C4' energy: -20.726 flat angles P-C4'-P energy: -14.807 tors. eta vs tors. theta energy: -28.656 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: 10, replica: 7 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -411.038241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.038241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.276131 (E_RNA) where: Base-Base interactions energy: -310.989 where: short stacking energy: -111.820 Base-Backbone interact. energy: 1.255 local terms energy: -107.542323 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -15.354 flat angles C4'-P-C4' energy: -23.557 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -24.049 Dist. restrs. and SS energy: 6.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -599.159163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.159163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.355372 (E_RNA) where: Base-Base interactions energy: -437.415 where: short stacking energy: -163.694 Base-Backbone interact. energy: -0.001 local terms energy: -161.939454 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -29.834 flat angles C4'-P-C4' energy: -34.472 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -49.932 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -566.494843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.494843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.842133 (E_RNA) where: Base-Base interactions energy: -418.745 where: short stacking energy: -153.817 Base-Backbone interact. energy: -0.688 local terms energy: -147.409696 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -29.456 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -40.530 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -560.585042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.585042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.789138 (E_RNA) where: Base-Base interactions energy: -417.593 where: short stacking energy: -143.102 Base-Backbone interact. energy: -0.608 local terms energy: -143.821396 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -25.718 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -25.615 tors. eta vs tors. theta energy: -40.116 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.234 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -555.296684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.296684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.913141 (E_RNA) where: Base-Base interactions energy: -409.777 where: short stacking energy: -150.382 Base-Backbone interact. energy: 0.055 local terms energy: -146.190912 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -38.627 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -552.687274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.687274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.039019 (E_RNA) where: Base-Base interactions energy: -412.198 where: short stacking energy: -149.013 Base-Backbone interact. energy: 1.317 local terms energy: -143.157418 where: bonds (distance) C4'-P energy: -29.144 bonds (distance) P-C4' energy: -24.373 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -40.571 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: 6, replica: 9 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -528.710383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.710383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.979296 (E_RNA) where: Base-Base interactions energy: -393.053 where: short stacking energy: -145.248 Base-Backbone interact. energy: 2.782 local terms energy: -139.708866 where: bonds (distance) C4'-P energy: -17.772 bonds (distance) P-C4' energy: -28.707 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -38.876 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -516.534060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.534060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.047674 (E_RNA) where: Base-Base interactions energy: -387.924 where: short stacking energy: -129.422 Base-Backbone interact. energy: 0.402 local terms energy: -129.524851 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -26.623 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -34.938 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: 8, replica: 2 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -471.038139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.038139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.562935 (E_RNA) where: Base-Base interactions energy: -352.618 where: short stacking energy: -126.923 Base-Backbone interact. energy: -0.303 local terms energy: -119.641805 where: bonds (distance) C4'-P energy: -19.032 bonds (distance) P-C4' energy: -23.012 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -17.330 tors. eta vs tors. theta energy: -29.451 Dist. restrs. and SS energy: 1.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -436.906038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.906038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.527218 (E_RNA) where: Base-Base interactions energy: -321.455 where: short stacking energy: -107.609 Base-Backbone interact. energy: 2.096 local terms energy: -121.167851 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -27.693 flat angles C4'-P-C4' energy: -26.318 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -25.518 Dist. restrs. and SS energy: 3.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -428.033055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.033055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.412196 (E_RNA) where: Base-Base interactions energy: -322.526 where: short stacking energy: -115.673 Base-Backbone interact. energy: -0.128 local terms energy: -110.758486 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -18.577 flat angles P-C4'-P energy: -16.811 tors. eta vs tors. theta energy: -25.673 Dist. restrs. and SS energy: 5.379 (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: 8 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -597.390790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.390790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.465505 (E_RNA) where: Base-Base interactions energy: -441.797 where: short stacking energy: -165.975 Base-Backbone interact. energy: -0.007 local terms energy: -155.661493 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -26.492 tors. eta vs tors. theta energy: -49.251 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -571.070470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.070470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.299844 (E_RNA) where: Base-Base interactions energy: -429.286 where: short stacking energy: -152.660 Base-Backbone interact. energy: 0.893 local terms energy: -142.906801 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -28.148 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -40.668 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -559.495156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.495156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.888263 (E_RNA) where: Base-Base interactions energy: -421.434 where: short stacking energy: -146.711 Base-Backbone interact. energy: 0.291 local terms energy: -138.745289 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -18.932 tors. eta vs tors. theta energy: -37.466 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -545.246639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.246639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.524576 (E_RNA) where: Base-Base interactions energy: -402.021 where: short stacking energy: -146.845 Base-Backbone interact. energy: 0.897 local terms energy: -144.401489 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -26.160 tors. eta vs tors. theta energy: -39.619 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -551.156831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.156831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.948908 (E_RNA) where: Base-Base interactions energy: -398.393 where: short stacking energy: -142.171 Base-Backbone interact. energy: -1.873 local terms energy: -151.682422 where: bonds (distance) C4'-P energy: -28.867 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -33.278 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -43.047 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -533.324394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.324394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.720614 (E_RNA) where: Base-Base interactions energy: -389.096 where: short stacking energy: -138.586 Base-Backbone interact. energy: 5.411 local terms energy: -150.035896 where: bonds (distance) C4'-P energy: -29.390 bonds (distance) P-C4' energy: -27.513 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -40.717 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: 9 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -524.840256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.840256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.861310 (E_RNA) where: Base-Base interactions energy: -389.555 where: short stacking energy: -140.311 Base-Backbone interact. energy: -1.283 local terms energy: -135.023049 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -25.149 flat angles C4'-P-C4' energy: -25.841 flat angles P-C4'-P energy: -24.530 tors. eta vs tors. theta energy: -35.945 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -470.476744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.476744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.349909 (E_RNA) where: Base-Base interactions energy: -347.547 where: short stacking energy: -119.329 Base-Backbone interact. energy: 0.996 local terms energy: -126.798149 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -23.298 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -16.644 tors. eta vs tors. theta energy: -30.953 Dist. restrs. and SS energy: 2.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -432.332814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.332814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.230482 (E_RNA) where: Base-Base interactions energy: -329.562 where: short stacking energy: -116.999 Base-Backbone interact. energy: 1.453 local terms energy: -110.121410 where: bonds (distance) C4'-P energy: -17.956 bonds (distance) P-C4' energy: -23.006 flat angles C4'-P-C4' energy: -25.364 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: -26.652 Dist. restrs. and SS energy: 5.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -408.201142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.201142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.785622 (E_RNA) where: Base-Base interactions energy: -300.502 where: short stacking energy: -104.042 Base-Backbone interact. energy: -1.271 local terms energy: -112.012423 where: bonds (distance) C4'-P energy: -17.695 bonds (distance) P-C4' energy: -31.078 flat angles C4'-P-C4' energy: -17.246 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: -30.247 Dist. restrs. and SS energy: 5.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -598.724020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.724020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.909150 (E_RNA) where: Base-Base interactions energy: -430.619 where: short stacking energy: -161.988 Base-Backbone interact. energy: -0.002 local terms energy: -168.288159 where: bonds (distance) C4'-P energy: -31.085 bonds (distance) P-C4' energy: -29.514 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -49.381 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -584.512143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.512143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.849015 (E_RNA) where: Base-Base interactions energy: -425.589 where: short stacking energy: -152.496 Base-Backbone interact. energy: 1.444 local terms energy: -160.704097 where: bonds (distance) C4'-P energy: -28.703 bonds (distance) P-C4' energy: -32.392 flat angles C4'-P-C4' energy: -34.364 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -39.954 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: 1 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -554.745618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.745618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.000355 (E_RNA) where: Base-Base interactions energy: -421.199 where: short stacking energy: -152.720 Base-Backbone interact. energy: 1.865 local terms energy: -135.666996 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -36.289 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: 6 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -551.481837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.481837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.055926 (E_RNA) where: Base-Base interactions energy: -421.388 where: short stacking energy: -153.159 Base-Backbone interact. energy: -1.075 local terms energy: -129.592781 where: bonds (distance) C4'-P energy: -20.423 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -26.644 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -38.536 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: 5, replica: 10 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -545.946238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.946238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.491396 (E_RNA) where: Base-Base interactions energy: -401.694 where: short stacking energy: -147.978 Base-Backbone interact. energy: 1.965 local terms energy: -146.762256 where: bonds (distance) C4'-P energy: -25.285 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -41.512 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -530.572258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.572258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.020303 (E_RNA) where: Base-Base interactions energy: -385.574 where: short stacking energy: -138.068 Base-Backbone interact. energy: 0.903 local terms energy: -146.348790 where: bonds (distance) C4'-P energy: -20.963 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -26.600 tors. eta vs tors. theta energy: -41.979 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -517.154791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.154791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.883726 (E_RNA) where: Base-Base interactions energy: -380.732 where: short stacking energy: -142.971 Base-Backbone interact. energy: 1.103 local terms energy: -140.254589 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -38.511 Dist. restrs. and SS energy: 2.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -462.402698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.402698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.348984 (E_RNA) where: Base-Base interactions energy: -338.101 where: short stacking energy: -112.685 Base-Backbone interact. energy: 3.163 local terms energy: -132.410664 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -32.158 flat angles C4'-P-C4' energy: -26.150 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -28.770 Dist. restrs. and SS energy: 4.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -423.282188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.282188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.282687 (E_RNA) where: Base-Base interactions energy: -319.071 where: short stacking energy: -104.704 Base-Backbone interact. energy: 2.050 local terms energy: -110.260999 where: bonds (distance) C4'-P energy: -18.066 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -11.301 tors. eta vs tors. theta energy: -23.416 Dist. restrs. and SS energy: 4.000 (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: 7 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -427.059679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.059679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.752578 (E_RNA) where: Base-Base interactions energy: -317.185 where: short stacking energy: -114.508 Base-Backbone interact. energy: 0.799 local terms energy: -117.071031 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -12.838 tors. eta vs tors. theta energy: -24.602 Dist. restrs. and SS energy: 4.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.704 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -600.905357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.905357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.086091 (E_RNA) where: Base-Base interactions energy: -439.558 where: short stacking energy: -165.514 Base-Backbone interact. energy: -0.001 local terms energy: -161.527816 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -32.981 flat angles P-C4'-P energy: -26.394 tors. eta vs tors. theta energy: -51.638 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -566.432060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.432060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.609820 (E_RNA) where: Base-Base interactions energy: -422.512 where: short stacking energy: -155.276 Base-Backbone interact. energy: 0.522 local terms energy: -144.619261 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -34.303 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -42.349 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -565.786853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.786853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.392760 (E_RNA) where: Base-Base interactions energy: -416.904 where: short stacking energy: -153.428 Base-Backbone interact. energy: -0.963 local terms energy: -148.868493 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -29.401 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -25.937 tors. eta vs tors. theta energy: -38.429 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -541.078438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.078438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.419457 (E_RNA) where: Base-Base interactions energy: -402.093 where: short stacking energy: -143.219 Base-Backbone interact. energy: 0.382 local terms energy: -140.708315 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -38.059 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -553.047702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.047702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.537005 (E_RNA) where: Base-Base interactions energy: -413.919 where: short stacking energy: -150.740 Base-Backbone interact. energy: 3.531 local terms energy: -143.149243 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -32.898 flat angles C4'-P-C4' energy: -23.522 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -38.114 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: 9 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -542.591863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.591863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.039681 (E_RNA) where: Base-Base interactions energy: -394.860 where: short stacking energy: -135.706 Base-Backbone interact. energy: -0.513 local terms energy: -147.666009 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -39.002 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -534.982164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.982164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.745528 (E_RNA) where: Base-Base interactions energy: -406.524 where: short stacking energy: -143.996 Base-Backbone interact. energy: 1.112 local terms energy: -130.332983 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -20.621 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -40.299 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -484.251822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.251822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.258599 (E_RNA) where: Base-Base interactions energy: -362.991 where: short stacking energy: -127.088 Base-Backbone interact. energy: 4.125 local terms energy: -128.392650 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -30.450 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -29.484 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: 9, replica: 3 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -393.330495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.330495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.511696 (E_RNA) where: Base-Base interactions energy: -297.702 where: short stacking energy: -107.660 Base-Backbone interact. energy: -0.825 local terms energy: -100.984918 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -17.431 flat angles C4'-P-C4' energy: -21.539 flat angles P-C4'-P energy: -14.512 tors. eta vs tors. theta energy: -24.663 Dist. restrs. and SS energy: 6.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -410.541876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.541876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.234402 (E_RNA) where: Base-Base interactions energy: -305.418 where: short stacking energy: -104.113 Base-Backbone interact. energy: 3.385 local terms energy: -113.202099 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -21.705 flat angles P-C4'-P energy: -15.273 tors. eta vs tors. theta energy: -30.720 Dist. restrs. and SS energy: 4.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -594.438907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.438907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.503764 (E_RNA) where: Base-Base interactions energy: -439.454 where: short stacking energy: -164.877 Base-Backbone interact. energy: -0.049 local terms energy: -155.000723 where: bonds (distance) C4'-P energy: -20.751 bonds (distance) P-C4' energy: -29.280 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -51.997 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: 1 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -565.455546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.455546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.862890 (E_RNA) where: Base-Base interactions energy: -414.531 where: short stacking energy: -150.563 Base-Backbone interact. energy: -0.771 local terms energy: -150.560679 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -43.105 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -563.821066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.821066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.632071 (E_RNA) where: Base-Base interactions energy: -423.348 where: short stacking energy: -151.943 Base-Backbone interact. energy: -0.703 local terms energy: -140.813338 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -37.317 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -550.690943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.690943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.776456 (E_RNA) where: Base-Base interactions energy: -412.667 where: short stacking energy: -150.265 Base-Backbone interact. energy: 2.895 local terms energy: -142.004424 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -22.660 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -42.192 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: 5, replica: 9 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -540.164711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.164711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.599814 (E_RNA) where: Base-Base interactions energy: -411.954 where: short stacking energy: -149.767 Base-Backbone interact. energy: -1.174 local terms energy: -127.471203 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -17.565 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -34.948 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -535.737856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.737856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.287122 (E_RNA) where: Base-Base interactions energy: -406.450 where: short stacking energy: -148.839 Base-Backbone interact. energy: 0.813 local terms energy: -130.649594 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -17.987 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -38.506 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -476.391946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.391946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.093540 (E_RNA) where: Base-Base interactions energy: -363.719 where: short stacking energy: -120.186 Base-Backbone interact. energy: 2.892 local terms energy: -117.560495 where: bonds (distance) C4'-P energy: -19.624 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -24.757 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -28.757 Dist. restrs. and SS energy: 1.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -505.069431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.069431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.121104 (E_RNA) where: Base-Base interactions energy: -379.021 where: short stacking energy: -138.430 Base-Backbone interact. energy: -0.363 local terms energy: -130.737557 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -15.413 tors. eta vs tors. theta energy: -36.764 Dist. restrs. and SS energy: 5.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -421.262384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.262384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.459970 (E_RNA) where: Base-Base interactions energy: -325.003 where: short stacking energy: -104.449 Base-Backbone interact. energy: 0.653 local terms energy: -105.109483 where: bonds (distance) C4'-P energy: -21.886 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -24.845 flat angles P-C4'-P energy: -13.447 tors. eta vs tors. theta energy: -23.358 Dist. restrs. and SS energy: 8.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -414.538197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.538197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.938747 (E_RNA) where: Base-Base interactions energy: -307.681 where: short stacking energy: -106.687 Base-Backbone interact. energy: -0.162 local terms energy: -111.096198 where: bonds (distance) C4'-P energy: -28.228 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -9.091 tors. eta vs tors. theta energy: -24.767 Dist. restrs. and SS energy: 4.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -600.099597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.099597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.251020 (E_RNA) where: Base-Base interactions energy: -438.776 where: short stacking energy: -166.293 Base-Backbone interact. energy: -0.001 local terms energy: -161.473894 where: bonds (distance) C4'-P energy: -28.514 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -33.056 flat angles P-C4'-P energy: -25.728 tors. eta vs tors. theta energy: -50.827 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: 1 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -565.550317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.550317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.260025 (E_RNA) where: Base-Base interactions energy: -414.249 where: short stacking energy: -153.927 Base-Backbone interact. energy: -0.779 local terms energy: -151.231474 where: bonds (distance) C4'-P energy: -31.165 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -40.144 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: 3, replica: 4 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -565.148552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.148552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.848218 (E_RNA) where: Base-Base interactions energy: -414.927 where: short stacking energy: -151.816 Base-Backbone interact. energy: -1.788 local terms energy: -149.133216 where: bonds (distance) C4'-P energy: -19.020 bonds (distance) P-C4' energy: -30.524 flat angles C4'-P-C4' energy: -33.739 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -42.274 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -543.729958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.729958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.404641 (E_RNA) where: Base-Base interactions energy: -397.238 where: short stacking energy: -142.873 Base-Backbone interact. energy: -1.770 local terms energy: -145.396321 where: bonds (distance) C4'-P energy: -26.920 bonds (distance) P-C4' energy: -32.788 flat angles C4'-P-C4' energy: -23.918 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -38.200 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: 5, replica: 10 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -539.806574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.806574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.198274 (E_RNA) where: Base-Base interactions energy: -415.379 where: short stacking energy: -151.197 Base-Backbone interact. energy: -0.153 local terms energy: -124.666011 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -20.614 flat angles C4'-P-C4' energy: -26.532 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: -36.327 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -536.263202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.263202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.652112 (E_RNA) where: Base-Base interactions energy: -399.549 where: short stacking energy: -147.167 Base-Backbone interact. energy: -0.320 local terms energy: -136.782577 where: bonds (distance) C4'-P energy: -21.852 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -37.247 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -478.733898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.733898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.397085 (E_RNA) where: Base-Base interactions energy: -361.375 where: short stacking energy: -125.027 Base-Backbone interact. energy: 3.969 local terms energy: -121.991123 where: bonds (distance) C4'-P energy: -15.379 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -30.582 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -506.091887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.091887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.286514 (E_RNA) where: Base-Base interactions energy: -377.076 where: short stacking energy: -135.566 Base-Backbone interact. energy: -0.762 local terms energy: -129.448682 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -9.846 tors. eta vs tors. theta energy: -36.018 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: 7 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -417.892560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.892560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.106264 (E_RNA) where: Base-Base interactions energy: -307.338 where: short stacking energy: -104.555 Base-Backbone interact. energy: -0.224 local terms energy: -114.544374 where: bonds (distance) C4'-P energy: -25.988 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -20.793 flat angles P-C4'-P energy: -13.756 tors. eta vs tors. theta energy: -26.657 Dist. restrs. and SS energy: 4.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -413.919077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.919077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.538455 (E_RNA) where: Base-Base interactions energy: -318.347 where: short stacking energy: -116.435 Base-Backbone interact. energy: 0.514 local terms energy: -101.705282 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -21.087 flat angles P-C4'-P energy: -11.978 tors. eta vs tors. theta energy: -24.438 Dist. restrs. and SS energy: 5.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -606.446854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.446854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.798724 (E_RNA) where: Base-Base interactions energy: -434.534 where: short stacking energy: -167.762 Base-Backbone interact. energy: -0.239 local terms energy: -172.025531 where: bonds (distance) C4'-P energy: -29.529 bonds (distance) P-C4' energy: -29.925 flat angles C4'-P-C4' energy: -34.830 flat angles P-C4'-P energy: -26.362 tors. eta vs tors. theta energy: -51.379 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -560.913103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.913103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.823693 (E_RNA) where: Base-Base interactions energy: -409.075 where: short stacking energy: -148.697 Base-Backbone interact. energy: -1.316 local terms energy: -151.433567 where: bonds (distance) C4'-P energy: -30.674 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -39.254 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: 3, replica: 9 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -556.653201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.653201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.114427 (E_RNA) where: Base-Base interactions energy: -412.149 where: short stacking energy: -145.763 Base-Backbone interact. energy: 1.842 local terms energy: -146.807117 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -40.483 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -555.230198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.230198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.523177 (E_RNA) where: Base-Base interactions energy: -405.674 where: short stacking energy: -148.547 Base-Backbone interact. energy: 0.420 local terms energy: -150.268324 where: bonds (distance) C4'-P energy: -18.745 bonds (distance) P-C4' energy: -30.944 flat angles C4'-P-C4' energy: -33.729 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -42.087 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -541.773196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.773196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.182111 (E_RNA) where: Base-Base interactions energy: -407.606 where: short stacking energy: -149.518 Base-Backbone interact. energy: 0.321 local terms energy: -134.897403 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -24.141 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -40.637 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -523.835347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.835347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.643716 (E_RNA) where: Base-Base interactions energy: -385.482 where: short stacking energy: -141.823 Base-Backbone interact. energy: -1.073 local terms energy: -140.088907 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -25.070 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -40.472 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: 7, replica: 5 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -525.284513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.284513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.119472 (E_RNA) where: Base-Base interactions energy: -396.597 where: short stacking energy: -140.820 Base-Backbone interact. energy: 2.596 local terms energy: -132.118921 where: bonds (distance) C4'-P energy: -22.627 bonds (distance) P-C4' energy: -29.239 flat angles C4'-P-C4' energy: -27.690 flat angles P-C4'-P energy: -12.646 tors. eta vs tors. theta energy: -39.916 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: 2 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -482.182350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.182350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.303103 (E_RNA) where: Base-Base interactions energy: -368.057 where: short stacking energy: -130.624 Base-Backbone interact. energy: 0.929 local terms energy: -116.175554 where: bonds (distance) C4'-P energy: -27.086 bonds (distance) P-C4' energy: -19.515 flat angles C4'-P-C4' energy: -21.952 flat angles P-C4'-P energy: -16.956 tors. eta vs tors. theta energy: -30.667 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -458.885431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.885431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.598885 (E_RNA) where: Base-Base interactions energy: -350.122 where: short stacking energy: -112.265 Base-Backbone interact. energy: 0.054 local terms energy: -111.530669 where: bonds (distance) C4'-P energy: -22.063 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -21.773 flat angles P-C4'-P energy: -12.120 tors. eta vs tors. theta energy: -26.157 Dist. restrs. and SS energy: 2.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -381.995953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.995953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.365370 (E_RNA) where: Base-Base interactions energy: -302.750 where: short stacking energy: -100.600 Base-Backbone interact. energy: -0.214 local terms energy: -88.808518 where: bonds (distance) C4'-P energy: -13.092 bonds (distance) P-C4' energy: -22.416 flat angles C4'-P-C4' energy: -23.608 flat angles P-C4'-P energy: -7.933 tors. eta vs tors. theta energy: -21.760 Dist. restrs. and SS energy: 7.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.407 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -592.710191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.710191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.934915 (E_RNA) where: Base-Base interactions energy: -435.854 where: short stacking energy: -163.834 Base-Backbone interact. energy: -0.001 local terms energy: -157.080444 where: bonds (distance) C4'-P energy: -25.404 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -51.410 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: 1 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -568.592914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.592914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.049247 (E_RNA) where: Base-Base interactions energy: -420.612 where: short stacking energy: -146.845 Base-Backbone interact. energy: -1.212 local terms energy: -147.226180 where: bonds (distance) C4'-P energy: -16.915 bonds (distance) P-C4' energy: -29.870 flat angles C4'-P-C4' energy: -34.944 flat angles P-C4'-P energy: -25.941 tors. eta vs tors. theta energy: -39.556 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: 9 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -561.273979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.273979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.386718 (E_RNA) where: Base-Base interactions energy: -422.422 where: short stacking energy: -151.343 Base-Backbone interact. energy: 2.072 local terms energy: -141.036321 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -22.173 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -38.421 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -542.237919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.237919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.971490 (E_RNA) where: Base-Base interactions energy: -398.999 where: short stacking energy: -146.460 Base-Backbone interact. energy: -0.192 local terms energy: -144.780852 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -27.886 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -40.266 Dist. restrs. and SS energy: 1.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -540.127464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.127464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.356235 (E_RNA) where: Base-Base interactions energy: -406.195 where: short stacking energy: -149.782 Base-Backbone interact. energy: 0.166 local terms energy: -134.328088 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -18.890 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -40.665 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -526.797870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.797870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.765760 (E_RNA) where: Base-Base interactions energy: -393.164 where: short stacking energy: -147.704 Base-Backbone interact. energy: 3.141 local terms energy: -138.742842 where: bonds (distance) C4'-P energy: -20.652 bonds (distance) P-C4' energy: -23.583 flat angles C4'-P-C4' energy: -24.260 flat angles P-C4'-P energy: -28.220 tors. eta vs tors. theta energy: -42.028 Dist. restrs. and SS energy: 1.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -519.276493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.276493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.652656 (E_RNA) where: Base-Base interactions energy: -386.217 where: short stacking energy: -136.000 Base-Backbone interact. energy: 6.091 local terms energy: -139.527031 where: bonds (distance) C4'-P energy: -20.750 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -40.700 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -475.997710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.997710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.613956 (E_RNA) where: Base-Base interactions energy: -365.949 where: short stacking energy: -121.911 Base-Backbone interact. energy: -0.416 local terms energy: -110.248884 where: bonds (distance) C4'-P energy: -23.715 bonds (distance) P-C4' energy: -22.677 flat angles C4'-P-C4' energy: -22.555 flat angles P-C4'-P energy: -16.123 tors. eta vs tors. theta energy: -25.179 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -435.778746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.778746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.210959 (E_RNA) where: Base-Base interactions energy: -325.450 where: short stacking energy: -117.042 Base-Backbone interact. energy: -1.118 local terms energy: -116.643199 where: bonds (distance) C4'-P energy: -17.642 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -26.685 flat angles P-C4'-P energy: -17.290 tors. eta vs tors. theta energy: -30.564 Dist. restrs. and SS energy: 7.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -420.223542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.223542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.732669 (E_RNA) where: Base-Base interactions energy: -305.770 where: short stacking energy: -112.717 Base-Backbone interact. energy: -0.893 local terms energy: -122.503985 where: bonds (distance) C4'-P energy: -27.699 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -25.513 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: -25.825 Dist. restrs. and SS energy: 7.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.435 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -575.805288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.805288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.187247 (E_RNA) where: Base-Base interactions energy: -427.081 where: short stacking energy: -157.899 Base-Backbone interact. energy: -0.526 local terms energy: -148.580031 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -41.523 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: 2, replica: 8 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -592.344151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.344151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.521859 (E_RNA) where: Base-Base interactions energy: -429.181 where: short stacking energy: -165.989 Base-Backbone interact. energy: -0.001 local terms energy: -163.339025 where: bonds (distance) C4'-P energy: -29.848 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -50.747 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: 9 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -557.456288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.456288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.309527 (E_RNA) where: Base-Base interactions energy: -408.662 where: short stacking energy: -144.647 Base-Backbone interact. energy: -0.005 local terms energy: -149.642689 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -31.013 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -40.732 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: 4, replica: 10 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -569.034881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.034881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.117741 (E_RNA) where: Base-Base interactions energy: -426.330 where: short stacking energy: -155.156 Base-Backbone interact. energy: 0.191 local terms energy: -142.978655 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -40.254 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -540.116565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.116565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.501635 (E_RNA) where: Base-Base interactions energy: -403.671 where: short stacking energy: -149.573 Base-Backbone interact. energy: 0.066 local terms energy: -137.896817 where: bonds (distance) C4'-P energy: -22.921 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -40.006 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: 6, replica: 4 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -521.131982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.131982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.348750 (E_RNA) where: Base-Base interactions energy: -386.412 where: short stacking energy: -138.042 Base-Backbone interact. energy: -0.945 local terms energy: -140.950792 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: -38.635 Dist. restrs. and SS energy: 4.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.959 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -495.371492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.371492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.492864 (E_RNA) where: Base-Base interactions energy: -375.517 where: short stacking energy: -133.454 Base-Backbone interact. energy: 5.363 local terms energy: -130.779715 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -32.661 Dist. restrs. and SS energy: 4.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.441 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -522.058272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.058272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.092466 (E_RNA) where: Base-Base interactions energy: -382.353 where: short stacking energy: -143.788 Base-Backbone interact. energy: 0.622 local terms energy: -141.360902 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -29.293 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -36.435 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -398.112533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.112533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.295977 (E_RNA) where: Base-Base interactions energy: -313.564 where: short stacking energy: -109.438 Base-Backbone interact. energy: 1.495 local terms energy: -90.424487 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -19.414 flat angles C4'-P-C4' energy: -11.967 flat angles P-C4'-P energy: -12.642 tors. eta vs tors. theta energy: -24.326 Dist. restrs. and SS energy: 3.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.197 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -432.641557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.641557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.267453 (E_RNA) where: Base-Base interactions energy: -328.210 where: short stacking energy: -120.206 Base-Backbone interact. energy: -1.078 local terms energy: -108.980019 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -25.518 flat angles P-C4'-P energy: -10.997 tors. eta vs tors. theta energy: -25.524 Dist. restrs. and SS energy: 5.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -576.067404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.067404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.778755 (E_RNA) where: Base-Base interactions energy: -420.328 where: short stacking energy: -156.273 Base-Backbone interact. energy: 2.067 local terms energy: -158.518414 where: bonds (distance) C4'-P energy: -29.988 bonds (distance) P-C4' energy: -28.147 flat angles C4'-P-C4' energy: -34.251 flat angles P-C4'-P energy: -25.908 tors. eta vs tors. theta energy: -40.225 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: 2, replica: 8 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -603.270729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.270729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.506854 (E_RNA) where: Base-Base interactions energy: -437.079 where: short stacking energy: -165.069 Base-Backbone interact. energy: -0.002 local terms energy: -166.426098 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -33.387 flat angles P-C4'-P energy: -26.825 tors. eta vs tors. theta energy: -51.694 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -563.091237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.091237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.254874 (E_RNA) where: Base-Base interactions energy: -415.905 where: short stacking energy: -147.020 Base-Backbone interact. energy: -0.935 local terms energy: -146.415710 where: bonds (distance) C4'-P energy: -29.699 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -38.929 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: 10 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -561.380040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.380040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.175066 (E_RNA) where: Base-Base interactions energy: -422.788 where: short stacking energy: -155.946 Base-Backbone interact. energy: 4.977 local terms energy: -144.364649 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -39.391 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -552.145596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.145596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.596411 (E_RNA) where: Base-Base interactions energy: -411.189 where: short stacking energy: -149.869 Base-Backbone interact. energy: -1.103 local terms energy: -140.304112 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -29.330 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -16.654 tors. eta vs tors. theta energy: -41.414 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -527.671916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.671916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.146632 (E_RNA) where: Base-Base interactions energy: -404.494 where: short stacking energy: -147.059 Base-Backbone interact. energy: 0.777 local terms energy: -125.797443 where: bonds (distance) C4'-P energy: -18.058 bonds (distance) P-C4' energy: -22.421 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -15.469 tors. eta vs tors. theta energy: -38.859 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.368 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -497.073949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.073949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.710579 (E_RNA) where: Base-Base interactions energy: -372.869 where: short stacking energy: -133.694 Base-Backbone interact. energy: 2.982 local terms energy: -130.823007 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -27.697 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -30.967 Dist. restrs. and SS energy: 3.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -526.921592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.921592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.371781 (E_RNA) where: Base-Base interactions energy: -392.922 where: short stacking energy: -139.888 Base-Backbone interact. energy: -0.280 local terms energy: -135.170331 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -21.341 flat angles C4'-P-C4' energy: -24.309 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -36.780 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: 7 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -420.126578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.126578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.069808 (E_RNA) where: Base-Base interactions energy: -320.194 where: short stacking energy: -105.513 Base-Backbone interact. energy: 0.932 local terms energy: -108.274854 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -24.960 flat angles P-C4'-P energy: -12.888 tors. eta vs tors. theta energy: -22.600 Dist. restrs. and SS energy: 6.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -409.990315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.990315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.193915 (E_RNA) where: Base-Base interactions energy: -303.043 where: short stacking energy: -109.316 Base-Backbone interact. energy: 0.945 local terms energy: -115.096617 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -22.647 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -27.056 Dist. restrs. and SS energy: 7.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -609.049496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.049496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.274292 (E_RNA) where: Base-Base interactions energy: -439.877 where: short stacking energy: -166.609 Base-Backbone interact. energy: -0.000 local terms energy: -169.396714 where: bonds (distance) C4'-P energy: -27.202 bonds (distance) P-C4' energy: -34.133 flat angles C4'-P-C4' energy: -33.273 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -51.255 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: 1 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -566.373087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.373087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.784145 (E_RNA) where: Base-Base interactions energy: -423.173 where: short stacking energy: -152.927 Base-Backbone interact. energy: -0.952 local terms energy: -142.659639 where: bonds (distance) C4'-P energy: -20.734 bonds (distance) P-C4' energy: -30.368 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -38.168 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: 10 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -555.344068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.344068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.554434 (E_RNA) where: Base-Base interactions energy: -416.859 where: short stacking energy: -150.364 Base-Backbone interact. energy: 0.294 local terms energy: -138.989595 where: bonds (distance) C4'-P energy: -19.527 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -37.412 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -556.266384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.266384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.627568 (E_RNA) where: Base-Base interactions energy: -414.582 where: short stacking energy: -148.133 Base-Backbone interact. energy: 3.895 local terms energy: -145.940267 where: bonds (distance) C4'-P energy: -26.270 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -38.735 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: 4 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -538.312233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.312233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.428415 (E_RNA) where: Base-Base interactions energy: -401.491 where: short stacking energy: -146.100 Base-Backbone interact. energy: -1.951 local terms energy: -138.550049 where: bonds (distance) C4'-P energy: -17.961 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -39.944 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.564 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -538.208461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.208461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.109522 (E_RNA) where: Base-Base interactions energy: -400.011 where: short stacking energy: -147.662 Base-Backbone interact. energy: 0.185 local terms energy: -139.283800 where: bonds (distance) C4'-P energy: -15.669 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -40.159 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -531.143221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.143221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.896939 (E_RNA) where: Base-Base interactions energy: -395.658 where: short stacking energy: -146.821 Base-Backbone interact. energy: 4.799 local terms energy: -141.037509 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -29.860 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -39.991 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: 8, replica: 2 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -473.092869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.092869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.422264 (E_RNA) where: Base-Base interactions energy: -362.101 where: short stacking energy: -120.840 Base-Backbone interact. energy: 0.166 local terms energy: -113.487322 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -24.239 flat angles C4'-P-C4' energy: -23.586 flat angles P-C4'-P energy: -14.022 tors. eta vs tors. theta energy: -29.964 Dist. restrs. and SS energy: 2.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -433.714608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.714608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.022872 (E_RNA) where: Base-Base interactions energy: -319.306 where: short stacking energy: -123.179 Base-Backbone interact. energy: 2.024 local terms energy: -125.740752 where: bonds (distance) C4'-P energy: -24.238 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -27.978 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -29.071 Dist. restrs. and SS energy: 9.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -401.328145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.328145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.057689 (E_RNA) where: Base-Base interactions energy: -302.924 where: short stacking energy: -97.983 Base-Backbone interact. energy: -1.577 local terms energy: -103.521030 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -21.118 flat angles C4'-P-C4' energy: -13.661 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -22.173 Dist. restrs. and SS energy: 4.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.964 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -607.160918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.160918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.708032 (E_RNA) where: Base-Base interactions energy: -430.414 where: short stacking energy: -166.970 Base-Backbone interact. energy: -0.005 local terms energy: -177.289339 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -33.877 flat angles C4'-P-C4' energy: -34.827 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -53.588 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: 2, replica: 1 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -570.593312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.593312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.891874 (E_RNA) where: Base-Base interactions energy: -429.434 where: short stacking energy: -159.757 Base-Backbone interact. energy: 0.228 local terms energy: -141.685079 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -38.532 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -558.253023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.253023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.868498 (E_RNA) where: Base-Base interactions energy: -414.746 where: short stacking energy: -149.364 Base-Backbone interact. energy: -0.339 local terms energy: -143.783262 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -39.250 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -552.400772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.400772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.173185 (E_RNA) where: Base-Base interactions energy: -405.874 where: short stacking energy: -142.976 Base-Backbone interact. energy: -1.296 local terms energy: -147.797963 where: bonds (distance) C4'-P energy: -25.012 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -41.452 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.794 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -542.443121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.443121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.989342 (E_RNA) where: Base-Base interactions energy: -407.581 where: short stacking energy: -145.718 Base-Backbone interact. energy: -0.486 local terms energy: -134.922598 where: bonds (distance) C4'-P energy: -17.059 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -28.398 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -39.637 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -551.300982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.300982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.197463 (E_RNA) where: Base-Base interactions energy: -414.635 where: short stacking energy: -146.224 Base-Backbone interact. energy: 1.102 local terms energy: -138.664416 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -20.491 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -39.846 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -520.454663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.454663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.313954 (E_RNA) where: Base-Base interactions energy: -381.089 where: short stacking energy: -135.130 Base-Backbone interact. energy: 0.619 local terms energy: -140.843826 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -33.789 flat angles C4'-P-C4' energy: -28.498 flat angles P-C4'-P energy: -15.982 tors. eta vs tors. theta energy: -36.254 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -480.960034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.960034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.829011 (E_RNA) where: Base-Base interactions energy: -354.753 where: short stacking energy: -116.395 Base-Backbone interact. energy: -0.447 local terms energy: -126.937590 where: bonds (distance) C4'-P energy: -21.856 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -25.485 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -28.460 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -449.270877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.270877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.876887 (E_RNA) where: Base-Base interactions energy: -337.886 where: short stacking energy: -130.197 Base-Backbone interact. energy: -1.086 local terms energy: -115.904854 where: bonds (distance) C4'-P energy: -19.437 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -27.133 flat angles P-C4'-P energy: -16.239 tors. eta vs tors. theta energy: -27.262 Dist. restrs. and SS energy: 5.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -386.105919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.105919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.411800 (E_RNA) where: Base-Base interactions energy: -291.785 where: short stacking energy: -100.839 Base-Backbone interact. energy: -0.807 local terms energy: -98.819698 where: bonds (distance) C4'-P energy: -21.894 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -16.543 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -19.197 Dist. restrs. and SS energy: 5.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -602.826267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.826267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.605240 (E_RNA) where: Base-Base interactions energy: -428.109 where: short stacking energy: -165.000 Base-Backbone interact. energy: -0.002 local terms energy: -175.494043 where: bonds (distance) C4'-P energy: -30.022 bonds (distance) P-C4' energy: -34.733 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -52.848 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: 2, replica: 1 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -559.864245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.864245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.241493 (E_RNA) where: Base-Base interactions energy: -407.998 where: short stacking energy: -147.804 Base-Backbone interact. energy: -2.203 local terms energy: -150.040536 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -40.436 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -562.051692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.051692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.382269 (E_RNA) where: Base-Base interactions energy: -407.840 where: short stacking energy: -146.666 Base-Backbone interact. energy: -2.698 local terms energy: -152.614349 where: bonds (distance) C4'-P energy: -28.851 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -35.438 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -41.422 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.770 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -562.354064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.354064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.651768 (E_RNA) where: Base-Base interactions energy: -419.234 where: short stacking energy: -150.692 Base-Backbone interact. energy: -0.453 local terms energy: -142.964918 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -39.307 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: 9 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -535.352417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.352417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.692128 (E_RNA) where: Base-Base interactions energy: -398.224 where: short stacking energy: -141.861 Base-Backbone interact. energy: -0.333 local terms energy: -137.135583 where: bonds (distance) C4'-P energy: -19.381 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -38.975 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -516.840786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.840786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.629481 (E_RNA) where: Base-Base interactions energy: -378.989 where: short stacking energy: -142.358 Base-Backbone interact. energy: 0.754 local terms energy: -140.394355 where: bonds (distance) C4'-P energy: -20.002 bonds (distance) P-C4' energy: -32.896 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -34.682 Dist. restrs. and SS energy: 1.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -481.184228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.184228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.952139 (E_RNA) where: Base-Base interactions energy: -356.254 where: short stacking energy: -120.374 Base-Backbone interact. energy: 0.515 local terms energy: -126.743687 where: bonds (distance) C4'-P energy: -18.776 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -33.934 flat angles P-C4'-P energy: -18.226 tors. eta vs tors. theta energy: -28.922 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -521.742678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.742678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.691927 (E_RNA) where: Base-Base interactions energy: -398.346 where: short stacking energy: -141.966 Base-Backbone interact. energy: -0.138 local terms energy: -124.207607 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -20.427 flat angles C4'-P-C4' energy: -26.070 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -36.012 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: 7 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -396.135596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.135596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.960317 (E_RNA) where: Base-Base interactions energy: -302.560 where: short stacking energy: -100.254 Base-Backbone interact. energy: 3.119 local terms energy: -105.843900 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -23.684 flat angles P-C4'-P energy: -13.768 tors. eta vs tors. theta energy: -19.374 Dist. restrs. and SS energy: 7.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.325 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -394.931308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.931308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.176717 (E_RNA) where: Base-Base interactions energy: -303.778 where: short stacking energy: -115.399 Base-Backbone interact. energy: 5.060 local terms energy: -108.459167 where: bonds (distance) C4'-P energy: -21.385 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -5.645 tors. eta vs tors. theta energy: -23.302 Dist. restrs. and SS energy: 12.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -602.446440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.446440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.982506 (E_RNA) where: Base-Base interactions energy: -432.461 where: short stacking energy: -163.610 Base-Backbone interact. energy: -0.001 local terms energy: -170.520375 where: bonds (distance) C4'-P energy: -32.477 bonds (distance) P-C4' energy: -30.208 flat angles C4'-P-C4' energy: -34.494 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -48.013 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: 2, replica: 4 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -555.857208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.857208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.288758 (E_RNA) where: Base-Base interactions energy: -405.065 where: short stacking energy: -142.526 Base-Backbone interact. energy: -1.669 local terms energy: -150.243811 where: bonds (distance) C4'-P energy: -29.632 bonds (distance) P-C4' energy: -31.324 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -39.534 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -559.984193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.984193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.778822 (E_RNA) where: Base-Base interactions energy: -412.154 where: short stacking energy: -147.912 Base-Backbone interact. energy: 4.305 local terms energy: -152.930074 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -31.519 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -40.009 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -547.219710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.219710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.545455 (E_RNA) where: Base-Base interactions energy: -411.969 where: short stacking energy: -149.876 Base-Backbone interact. energy: -0.501 local terms energy: -135.074795 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -38.527 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: 9 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -549.814348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.814348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.445453 (E_RNA) where: Base-Base interactions energy: -413.558 where: short stacking energy: -153.279 Base-Backbone interact. energy: -0.758 local terms energy: -136.129844 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -24.394 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -37.967 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -524.123902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.123902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.802516 (E_RNA) where: Base-Base interactions energy: -377.452 where: short stacking energy: -141.312 Base-Backbone interact. energy: -0.610 local terms energy: -148.739936 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -31.044 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -39.712 Dist. restrs. and SS energy: 2.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -465.445551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.445551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.114814 (E_RNA) where: Base-Base interactions energy: -351.586 where: short stacking energy: -123.865 Base-Backbone interact. energy: 1.060 local terms energy: -117.879654 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -25.508 flat angles P-C4'-P energy: -13.694 tors. eta vs tors. theta energy: -29.725 Dist. restrs. and SS energy: 2.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -525.066747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.066747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.727892 (E_RNA) where: Base-Base interactions energy: -393.220 where: short stacking energy: -142.059 Base-Backbone interact. energy: -0.371 local terms energy: -133.136798 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -25.108 flat angles C4'-P-C4' energy: -26.493 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -35.892 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: 7 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -404.109024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.109024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.433818 (E_RNA) where: Base-Base interactions energy: -310.006 where: short stacking energy: -109.770 Base-Backbone interact. energy: 1.826 local terms energy: -105.253866 where: bonds (distance) C4'-P energy: -26.113 bonds (distance) P-C4' energy: -20.273 flat angles C4'-P-C4' energy: -24.859 flat angles P-C4'-P energy: -12.909 tors. eta vs tors. theta energy: -21.100 Dist. restrs. and SS energy: 9.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -390.337235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.337235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.455419 (E_RNA) where: Base-Base interactions energy: -299.805 where: short stacking energy: -99.553 Base-Backbone interact. energy: 2.791 local terms energy: -97.441951 where: bonds (distance) C4'-P energy: -16.451 bonds (distance) P-C4' energy: -23.375 flat angles C4'-P-C4' energy: -25.889 flat angles P-C4'-P energy: -8.134 tors. eta vs tors. theta energy: -23.592 Dist. restrs. and SS energy: 4.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -602.906478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.906478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.125088 (E_RNA) where: Base-Base interactions energy: -433.572 where: short stacking energy: -164.524 Base-Backbone interact. energy: -0.003 local terms energy: -169.549962 where: bonds (distance) C4'-P energy: -29.622 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -27.815 tors. eta vs tors. theta energy: -50.060 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -575.880150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.880150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.379779 (E_RNA) where: Base-Base interactions energy: -417.596 where: short stacking energy: -147.882 Base-Backbone interact. energy: 2.696 local terms energy: -161.980576 where: bonds (distance) C4'-P energy: -27.107 bonds (distance) P-C4' energy: -31.792 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -28.877 tors. eta vs tors. theta energy: -40.568 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -559.996152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.996152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.580800 (E_RNA) where: Base-Base interactions energy: -410.622 where: short stacking energy: -145.893 Base-Backbone interact. energy: -0.756 local terms energy: -149.202479 where: bonds (distance) C4'-P energy: -31.968 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -38.735 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -550.163810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.163810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.744197 (E_RNA) where: Base-Base interactions energy: -412.666 where: short stacking energy: -146.686 Base-Backbone interact. energy: 0.951 local terms energy: -139.028886 where: bonds (distance) C4'-P energy: -27.648 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -33.866 flat angles P-C4'-P energy: -16.987 tors. eta vs tors. theta energy: -39.202 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: 5, replica: 9 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -536.272580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.272580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.747033 (E_RNA) where: Base-Base interactions energy: -407.099 where: short stacking energy: -147.541 Base-Backbone interact. energy: -1.194 local terms energy: -128.453656 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -24.614 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -35.497 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: 6 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -508.658097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.658097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.709605 (E_RNA) where: Base-Base interactions energy: -366.486 where: short stacking energy: -131.177 Base-Backbone interact. energy: 1.396 local terms energy: -145.619472 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -35.884 Dist. restrs. and SS energy: 2.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -524.262858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.262858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.773317 (E_RNA) where: Base-Base interactions energy: -391.789 where: short stacking energy: -143.614 Base-Backbone interact. energy: -0.343 local terms energy: -134.641410 where: bonds (distance) C4'-P energy: -15.682 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -33.389 flat angles P-C4'-P energy: -17.426 tors. eta vs tors. theta energy: -42.528 Dist. restrs. and SS energy: 2.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -468.469221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.469221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.668924 (E_RNA) where: Base-Base interactions energy: -342.133 where: short stacking energy: -118.008 Base-Backbone interact. energy: -1.149 local terms energy: -128.505860 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -31.002 Dist. restrs. and SS energy: 3.200 (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: 3 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -438.160879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.160879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.410358 (E_RNA) where: Base-Base interactions energy: -339.457 where: short stacking energy: -116.602 Base-Backbone interact. energy: 1.562 local terms energy: -102.514560 where: bonds (distance) C4'-P energy: -17.682 bonds (distance) P-C4' energy: -21.927 flat angles C4'-P-C4' energy: -22.711 flat angles P-C4'-P energy: -15.707 tors. eta vs tors. theta energy: -24.488 Dist. restrs. and SS energy: 2.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -386.977060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.977060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.688600 (E_RNA) where: Base-Base interactions energy: -288.119 where: short stacking energy: -92.179 Base-Backbone interact. energy: 0.694 local terms energy: -108.668999 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -28.070 flat angles P-C4'-P energy: -15.323 tors. eta vs tors. theta energy: -20.523 Dist. restrs. and SS energy: 8.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -606.805203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.805203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.969036 (E_RNA) where: Base-Base interactions energy: -442.113 where: short stacking energy: -169.742 Base-Backbone interact. energy: -0.575 local terms energy: -164.281329 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -30.791 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -49.333 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: 10 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -575.553488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.553488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.896633 (E_RNA) where: Base-Base interactions energy: -434.693 where: short stacking energy: -154.657 Base-Backbone interact. energy: 2.308 local terms energy: -143.511892 where: bonds (distance) C4'-P energy: -26.211 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -40.259 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -553.290509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.290509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.766604 (E_RNA) where: Base-Base interactions energy: -420.924 where: short stacking energy: -151.966 Base-Backbone interact. energy: -1.082 local terms energy: -132.092996 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -25.179 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -38.071 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -541.464109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.464109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.344297 (E_RNA) where: Base-Base interactions energy: -407.383 where: short stacking energy: -147.505 Base-Backbone interact. energy: 2.798 local terms energy: -137.758816 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -16.717 tors. eta vs tors. theta energy: -39.021 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: 5, replica: 9 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -551.723382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.723382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.008100 (E_RNA) where: Base-Base interactions energy: -411.581 where: short stacking energy: -138.303 Base-Backbone interact. energy: 0.362 local terms energy: -140.789214 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -38.849 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -522.194461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.194461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.324246 (E_RNA) where: Base-Base interactions energy: -380.809 where: short stacking energy: -133.881 Base-Backbone interact. energy: 0.194 local terms energy: -143.709288 where: bonds (distance) C4'-P energy: -31.046 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -37.048 Dist. restrs. and SS energy: 2.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -510.446313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.446313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.680215 (E_RNA) where: Base-Base interactions energy: -377.030 where: short stacking energy: -141.714 Base-Backbone interact. energy: -1.158 local terms energy: -134.493130 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -25.103 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -37.321 Dist. restrs. and SS energy: 2.234 (S_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: 135 Temperature: 1.250000 Total energy: -479.516750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.516750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.510410 (E_RNA) where: Base-Base interactions energy: -360.852 where: short stacking energy: -124.423 Base-Backbone interact. energy: 5.315 local terms energy: -126.788931 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -28.704 flat angles C4'-P-C4' energy: -27.171 flat angles P-C4'-P energy: -16.606 tors. eta vs tors. theta energy: -30.828 Dist. restrs. and SS energy: 1.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.815 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -435.091002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.091002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.983009 (E_RNA) where: Base-Base interactions energy: -330.397 where: short stacking energy: -111.366 Base-Backbone interact. energy: 3.792 local terms energy: -112.378562 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -19.885 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: -27.110 Dist. restrs. and SS energy: 3.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -369.378716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.378716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.082609 (E_RNA) where: Base-Base interactions energy: -276.349 where: short stacking energy: -97.561 Base-Backbone interact. energy: -0.531 local terms energy: -100.202874 where: bonds (distance) C4'-P energy: -18.041 bonds (distance) P-C4' energy: -19.466 flat angles C4'-P-C4' energy: -24.917 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -20.427 Dist. restrs. and SS energy: 7.704 (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: 10 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -578.856473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.856473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.103971 (E_RNA) where: Base-Base interactions energy: -424.895 where: short stacking energy: -145.482 Base-Backbone interact. energy: 0.868 local terms energy: -155.077252 where: bonds (distance) C4'-P energy: -29.136 bonds (distance) P-C4' energy: -31.735 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -40.330 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -589.667070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.667070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.908540 (E_RNA) where: Base-Base interactions energy: -431.607 where: short stacking energy: -160.218 Base-Backbone interact. energy: -0.001 local terms energy: -158.300715 where: bonds (distance) C4'-P energy: -25.628 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -34.905 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -46.997 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: 3, replica: 1 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -545.292911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.292911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.014251 (E_RNA) where: Base-Base interactions energy: -401.125 where: short stacking energy: -149.846 Base-Backbone interact. energy: -1.386 local terms energy: -145.504157 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -17.161 tors. eta vs tors. theta energy: -43.262 Dist. restrs. and SS energy: 2.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -552.438512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.438512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.687597 (E_RNA) where: Base-Base interactions energy: -418.946 where: short stacking energy: -148.397 Base-Backbone interact. energy: 1.234 local terms energy: -136.592239 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -37.463 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.617 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -542.330737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.330737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.177516 (E_RNA) where: Base-Base interactions energy: -397.570 where: short stacking energy: -145.900 Base-Backbone interact. energy: 0.040 local terms energy: -145.647459 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -40.339 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -508.658874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.658874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.279366 (E_RNA) where: Base-Base interactions energy: -380.422 where: short stacking energy: -140.394 Base-Backbone interact. energy: 0.549 local terms energy: -130.406302 where: bonds (distance) C4'-P energy: -18.391 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -38.799 Dist. restrs. and SS energy: 1.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -533.223550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.223550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.161391 (E_RNA) where: Base-Base interactions energy: -389.954 where: short stacking energy: -140.119 Base-Backbone interact. energy: 0.239 local terms energy: -144.445628 where: bonds (distance) C4'-P energy: -28.312 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -27.174 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -41.648 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -475.999057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.999057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.848678 (E_RNA) where: Base-Base interactions energy: -358.885 where: short stacking energy: -122.458 Base-Backbone interact. energy: 5.696 local terms energy: -124.660039 where: bonds (distance) C4'-P energy: -15.808 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -34.867 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: 9, replica: 3 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -426.593157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.593157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.142644 (E_RNA) where: Base-Base interactions energy: -334.987 where: short stacking energy: -116.130 Base-Backbone interact. energy: 0.414 local terms energy: -95.569595 where: bonds (distance) C4'-P energy: -18.596 bonds (distance) P-C4' energy: -21.338 flat angles C4'-P-C4' energy: -18.491 flat angles P-C4'-P energy: -10.883 tors. eta vs tors. theta energy: -26.262 Dist. restrs. and SS energy: 3.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -395.301300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.301300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.597661 (E_RNA) where: Base-Base interactions energy: -305.144 where: short stacking energy: -100.097 Base-Backbone interact. energy: 2.462 local terms energy: -96.915473 where: bonds (distance) C4'-P energy: -17.547 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -24.406 flat angles P-C4'-P energy: -13.750 tors. eta vs tors. theta energy: -17.687 Dist. restrs. and SS energy: 4.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -575.710597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.710597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.019356 (E_RNA) where: Base-Base interactions energy: -434.705 where: short stacking energy: -152.708 Base-Backbone interact. energy: 0.033 local terms energy: -141.347257 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -30.276 flat angles C4'-P-C4' energy: -27.508 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -38.787 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: 8 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -588.515379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.515379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.780727 (E_RNA) where: Base-Base interactions energy: -431.965 where: short stacking energy: -164.428 Base-Backbone interact. energy: -0.527 local terms energy: -156.288071 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -49.955 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: 1 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -563.625441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.625441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.240460 (E_RNA) where: Base-Base interactions energy: -418.342 where: short stacking energy: -155.012 Base-Backbone interact. energy: 0.720 local terms energy: -146.618244 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -25.861 flat angles P-C4'-P energy: -26.510 tors. eta vs tors. theta energy: -39.995 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -559.694861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.694861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.699643 (E_RNA) where: Base-Base interactions energy: -416.789 where: short stacking energy: -150.122 Base-Backbone interact. energy: 0.636 local terms energy: -144.546200 where: bonds (distance) C4'-P energy: -30.113 bonds (distance) P-C4' energy: -16.502 flat angles C4'-P-C4' energy: -35.588 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -38.462 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -544.838214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.838214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.542907 (E_RNA) where: Base-Base interactions energy: -404.777 where: short stacking energy: -144.370 Base-Backbone interact. energy: 1.439 local terms energy: -142.204649 where: bonds (distance) C4'-P energy: -21.119 bonds (distance) P-C4' energy: -30.753 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: -37.218 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -530.890266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.890266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.623990 (E_RNA) where: Base-Base interactions energy: -401.195 where: short stacking energy: -138.834 Base-Backbone interact. energy: 0.317 local terms energy: -130.746248 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -35.831 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -509.625888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.625888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.016180 (E_RNA) where: Base-Base interactions energy: -379.187 where: short stacking energy: -134.916 Base-Backbone interact. energy: 1.098 local terms energy: -132.927049 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -15.460 tors. eta vs tors. theta energy: -37.334 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: 8, replica: 2 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -472.603735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.603735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.927869 (E_RNA) where: Base-Base interactions energy: -359.904 where: short stacking energy: -131.916 Base-Backbone interact. energy: -0.266 local terms energy: -114.757252 where: bonds (distance) C4'-P energy: -21.256 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -25.226 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: -29.166 Dist. restrs. and SS energy: 2.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -440.455523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.455523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.014427 (E_RNA) where: Base-Base interactions energy: -324.182 where: short stacking energy: -111.018 Base-Backbone interact. energy: 0.570 local terms energy: -120.402701 where: bonds (distance) C4'-P energy: -27.823 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -22.910 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -25.889 Dist. restrs. and SS energy: 3.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -365.399550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.399550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.705707 (E_RNA) where: Base-Base interactions energy: -283.386 where: short stacking energy: -95.741 Base-Backbone interact. energy: -0.444 local terms energy: -98.959511 where: bonds (distance) C4'-P energy: -20.992 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -23.132 flat angles P-C4'-P energy: -6.278 tors. eta vs tors. theta energy: -20.546 Dist. restrs. and SS energy: 16.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.084 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -585.712862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.712862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.932848 (E_RNA) where: Base-Base interactions energy: -431.143 where: short stacking energy: -159.807 Base-Backbone interact. energy: -0.005 local terms energy: -154.785252 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -26.037 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -49.630 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -573.017639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.017639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.441175 (E_RNA) where: Base-Base interactions energy: -420.862 where: short stacking energy: -154.035 Base-Backbone interact. energy: -0.261 local terms energy: -152.317831 where: bonds (distance) C4'-P energy: -29.363 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -39.296 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -576.758430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.758430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.549665 (E_RNA) where: Base-Base interactions energy: -429.576 where: short stacking energy: -154.300 Base-Backbone interact. energy: -0.754 local terms energy: -147.219230 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -29.520 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -40.792 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: 4, replica: 1 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -563.456682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.456682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.756150 (E_RNA) where: Base-Base interactions energy: -413.523 where: short stacking energy: -153.884 Base-Backbone interact. energy: 1.673 local terms energy: -151.906673 where: bonds (distance) C4'-P energy: -28.631 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -43.130 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -546.708846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.708846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.197848 (E_RNA) where: Base-Base interactions energy: -413.270 where: short stacking energy: -155.229 Base-Backbone interact. energy: 3.406 local terms energy: -138.116034 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -22.489 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -38.634 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.782 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -530.202963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.202963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.028582 (E_RNA) where: Base-Base interactions energy: -399.931 where: short stacking energy: -139.267 Base-Backbone interact. energy: -0.075 local terms energy: -131.023252 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -17.944 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -37.251 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: 7, replica: 2 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -480.915870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.915870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.281696 (E_RNA) where: Base-Base interactions energy: -360.529 where: short stacking energy: -117.719 Base-Backbone interact. energy: 2.734 local terms energy: -124.902857 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -25.813 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -30.400 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -489.368411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.368411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.961768 (E_RNA) where: Base-Base interactions energy: -373.434 where: short stacking energy: -130.539 Base-Backbone interact. energy: 0.875 local terms energy: -119.402699 where: bonds (distance) C4'-P energy: -24.117 bonds (distance) P-C4' energy: -17.729 flat angles C4'-P-C4' energy: -22.360 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: -37.351 Dist. restrs. and SS energy: 2.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -352.970907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.970907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.855445 (E_RNA) where: Base-Base interactions energy: -280.408 where: short stacking energy: -90.683 Base-Backbone interact. energy: -1.744 local terms energy: -88.678132 where: bonds (distance) C4'-P energy: -5.893 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -22.915 flat angles P-C4'-P energy: -13.922 tors. eta vs tors. theta energy: -17.112 Dist. restrs. and SS energy: 16.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.974 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -422.890327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.890327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.882524 (E_RNA) where: Base-Base interactions energy: -312.111 where: short stacking energy: -112.252 Base-Backbone interact. energy: -0.168 local terms energy: -116.603860 where: bonds (distance) C4'-P energy: -19.429 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -24.159 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: -29.237 Dist. restrs. and SS energy: 5.992 (S_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: 139 Temperature: 0.900000 Total energy: -591.044147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.044147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.354894 (E_RNA) where: Base-Base interactions energy: -441.482 where: short stacking energy: -161.180 Base-Backbone interact. energy: -0.002 local terms energy: -149.871555 where: bonds (distance) C4'-P energy: -18.469 bonds (distance) P-C4' energy: -29.133 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -18.772 tors. eta vs tors. theta energy: -51.614 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: 9 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -568.868269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.868269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.324844 (E_RNA) where: Base-Base interactions energy: -423.688 where: short stacking energy: -151.847 Base-Backbone interact. energy: -0.107 local terms energy: -145.529178 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -19.231 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -25.701 tors. eta vs tors. theta energy: -41.534 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -567.666873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.666873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.578550 (E_RNA) where: Base-Base interactions energy: -414.341 where: short stacking energy: -154.239 Base-Backbone interact. energy: -0.465 local terms energy: -153.772956 where: bonds (distance) C4'-P energy: -21.857 bonds (distance) P-C4' energy: -32.263 flat angles C4'-P-C4' energy: -33.472 flat angles P-C4'-P energy: -25.405 tors. eta vs tors. theta energy: -40.777 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: 4, replica: 4 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -545.632543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.632543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.202020 (E_RNA) where: Base-Base interactions energy: -407.027 where: short stacking energy: -144.053 Base-Backbone interact. energy: 0.159 local terms energy: -139.869240 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -27.368 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -41.903 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -541.083079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.083079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.740114 (E_RNA) where: Base-Base interactions energy: -410.152 where: short stacking energy: -151.024 Base-Backbone interact. energy: 3.785 local terms energy: -135.373292 where: bonds (distance) C4'-P energy: -28.917 bonds (distance) P-C4' energy: -24.220 flat angles C4'-P-C4' energy: -26.580 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -36.685 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -478.965281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.965281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.486411 (E_RNA) where: Base-Base interactions energy: -356.508 where: short stacking energy: -125.723 Base-Backbone interact. energy: -0.373 local terms energy: -125.605892 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -26.451 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -28.987 Dist. restrs. and SS energy: 3.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -533.288665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.288665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.711435 (E_RNA) where: Base-Base interactions energy: -394.054 where: short stacking energy: -139.834 Base-Backbone interact. energy: -0.330 local terms energy: -140.327798 where: bonds (distance) C4'-P energy: -24.515 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -38.077 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -498.190027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.190027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.641191 (E_RNA) where: Base-Base interactions energy: -373.006 where: short stacking energy: -132.862 Base-Backbone interact. energy: -1.214 local terms energy: -125.420524 where: bonds (distance) C4'-P energy: -19.123 bonds (distance) P-C4' energy: -21.442 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -15.578 tors. eta vs tors. theta energy: -38.142 Dist. restrs. and SS energy: 1.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -351.847763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.847763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.675621 (E_RNA) where: Base-Base interactions energy: -255.006 where: short stacking energy: -85.288 Base-Backbone interact. energy: 1.768 local terms energy: -113.437207 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -16.975 tors. eta vs tors. theta energy: -17.927 Dist. restrs. and SS energy: 14.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -436.845031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.845031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.947448 (E_RNA) where: Base-Base interactions energy: -310.393 where: short stacking energy: -112.650 Base-Backbone interact. energy: -0.485 local terms energy: -130.068987 where: bonds (distance) C4'-P energy: -17.465 bonds (distance) P-C4' energy: -34.781 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -13.042 tors. eta vs tors. theta energy: -31.706 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: 1, replica: 8 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -592.740840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.740840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.905117 (E_RNA) where: Base-Base interactions energy: -431.577 where: short stacking energy: -161.805 Base-Backbone interact. energy: -0.001 local terms energy: -161.327197 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -27.330 tors. eta vs tors. theta energy: -51.303 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: 9 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -572.531194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.531194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.951802 (E_RNA) where: Base-Base interactions energy: -412.956 where: short stacking energy: -143.248 Base-Backbone interact. energy: -0.542 local terms energy: -159.453760 where: bonds (distance) C4'-P energy: -32.687 bonds (distance) P-C4' energy: -29.665 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -26.633 tors. eta vs tors. theta energy: -40.719 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -562.284972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.284972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.465218 (E_RNA) where: Base-Base interactions energy: -414.427 where: short stacking energy: -154.830 Base-Backbone interact. energy: 0.728 local terms energy: -151.181388 where: bonds (distance) C4'-P energy: -27.213 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -43.639 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.415 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -558.641218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.641218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.956676 (E_RNA) where: Base-Base interactions energy: -410.049 where: short stacking energy: -151.537 Base-Backbone interact. energy: -0.243 local terms energy: -148.664616 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -33.072 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -38.966 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: 1 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -541.467091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.467091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.228541 (E_RNA) where: Base-Base interactions energy: -406.011 where: short stacking energy: -148.478 Base-Backbone interact. energy: 0.297 local terms energy: -136.515330 where: bonds (distance) C4'-P energy: -18.457 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -38.947 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: 6, replica: 2 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -484.974099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.974099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.481699 (E_RNA) where: Base-Base interactions energy: -369.067 where: short stacking energy: -133.709 Base-Backbone interact. energy: 4.272 local terms energy: -122.687187 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -20.217 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -17.455 tors. eta vs tors. theta energy: -30.395 Dist. restrs. and SS energy: 2.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -522.012888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.012888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.324269 (E_RNA) where: Base-Base interactions energy: -411.316 where: short stacking energy: -146.595 Base-Backbone interact. energy: 0.102 local terms energy: -111.109873 where: bonds (distance) C4'-P energy: -5.978 bonds (distance) P-C4' energy: -18.708 flat angles C4'-P-C4' energy: -33.543 flat angles P-C4'-P energy: -14.652 tors. eta vs tors. theta energy: -38.230 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -493.052074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.052074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.709944 (E_RNA) where: Base-Base interactions energy: -364.493 where: short stacking energy: -133.951 Base-Backbone interact. energy: 0.421 local terms energy: -131.638515 where: bonds (distance) C4'-P energy: -19.178 bonds (distance) P-C4' energy: -18.746 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -39.080 Dist. restrs. and SS energy: 2.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -455.243631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.243631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.749207 (E_RNA) where: Base-Base interactions energy: -350.435 where: short stacking energy: -117.050 Base-Backbone interact. energy: 1.189 local terms energy: -109.503021 where: bonds (distance) C4'-P energy: -16.034 bonds (distance) P-C4' energy: -23.237 flat angles C4'-P-C4' energy: -24.502 flat angles P-C4'-P energy: -17.815 tors. eta vs tors. theta energy: -27.916 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: 10, replica: 7 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -342.049542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.049542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.745074 (E_RNA) where: Base-Base interactions energy: -254.445 where: short stacking energy: -84.506 Base-Backbone interact. energy: -0.194 local terms energy: -105.612968 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -19.111 flat angles P-C4'-P energy: -13.128 tors. eta vs tors. theta energy: -22.578 Dist. restrs. and SS energy: 17.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -590.864249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.864249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.283592 (E_RNA) where: Base-Base interactions energy: -444.919 where: short stacking energy: -168.068 Base-Backbone interact. energy: -0.003 local terms energy: -146.361617 where: bonds (distance) C4'-P energy: -19.677 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -48.237 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -566.163132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.163132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.059219 (E_RNA) where: Base-Base interactions energy: -408.078 where: short stacking energy: -149.955 Base-Backbone interact. energy: -1.107 local terms energy: -157.874568 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -31.515 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -41.341 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -555.825646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.825646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.075408 (E_RNA) where: Base-Base interactions energy: -408.916 where: short stacking energy: -144.243 Base-Backbone interact. energy: -0.352 local terms energy: -146.806638 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -30.205 flat angles C4'-P-C4' energy: -34.100 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -40.053 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -551.519928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.519928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.847608 (E_RNA) where: Base-Base interactions energy: -406.242 where: short stacking energy: -153.238 Base-Backbone interact. energy: -0.522 local terms energy: -146.083637 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -31.632 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -39.488 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -552.597948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.597948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.147497 (E_RNA) where: Base-Base interactions energy: -410.057 where: short stacking energy: -143.412 Base-Backbone interact. energy: -1.451 local terms energy: -141.640024 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -29.165 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -39.022 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -538.696250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.696250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.813387 (E_RNA) where: Base-Base interactions energy: -394.638 where: short stacking energy: -143.557 Base-Backbone interact. energy: -0.856 local terms energy: -143.319069 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -39.327 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: 2 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -468.119719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.119719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.556093 (E_RNA) where: Base-Base interactions energy: -347.027 where: short stacking energy: -121.020 Base-Backbone interact. energy: -0.175 local terms energy: -126.354904 where: bonds (distance) C4'-P energy: -26.215 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -26.851 flat angles P-C4'-P energy: -16.976 tors. eta vs tors. theta energy: -31.299 Dist. restrs. and SS energy: 5.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -506.950932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.950932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.503558 (E_RNA) where: Base-Base interactions energy: -379.065 where: short stacking energy: -137.571 Base-Backbone interact. energy: -0.950 local terms energy: -128.488623 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -15.166 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -40.414 Dist. restrs. and SS energy: 1.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -425.708789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.708789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.419791 (E_RNA) where: Base-Base interactions energy: -332.006 where: short stacking energy: -110.690 Base-Backbone interact. energy: 1.688 local terms energy: -100.101852 where: bonds (distance) C4'-P energy: -12.568 bonds (distance) P-C4' energy: -21.832 flat angles C4'-P-C4' energy: -22.826 flat angles P-C4'-P energy: -16.659 tors. eta vs tors. theta energy: -26.216 Dist. restrs. and SS energy: 4.711 (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: 7 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -349.195248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.195248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.198180 (E_RNA) where: Base-Base interactions energy: -269.284 where: short stacking energy: -94.013 Base-Backbone interact. energy: -0.997 local terms energy: -89.254103 where: bonds (distance) C4'-P energy: -17.246 bonds (distance) P-C4' energy: -18.497 flat angles C4'-P-C4' energy: -25.395 flat angles P-C4'-P energy: -11.257 tors. eta vs tors. theta energy: -16.859 Dist. restrs. and SS energy: 9.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.337 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -560.403694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.403694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.978680 (E_RNA) where: Base-Base interactions energy: -415.057 where: short stacking energy: -152.762 Base-Backbone interact. energy: -0.552 local terms energy: -145.369136 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -30.860 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -38.955 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -589.270637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.270637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.538988 (E_RNA) where: Base-Base interactions energy: -440.677 where: short stacking energy: -162.247 Base-Backbone interact. energy: -0.003 local terms energy: -148.859492 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -48.941 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -571.495722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.495722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.796912 (E_RNA) where: Base-Base interactions energy: -411.303 where: short stacking energy: -156.126 Base-Backbone interact. energy: 1.554 local terms energy: -162.046976 where: bonds (distance) C4'-P energy: -29.955 bonds (distance) P-C4' energy: -29.179 flat angles C4'-P-C4' energy: -33.924 flat angles P-C4'-P energy: -27.222 tors. eta vs tors. theta energy: -41.767 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: 9 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -551.328642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.328642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.789656 (E_RNA) where: Base-Base interactions energy: -400.847 where: short stacking energy: -139.129 Base-Backbone interact. energy: 0.156 local terms energy: -151.098824 where: bonds (distance) C4'-P energy: -30.659 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -39.178 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -539.827900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.827900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.249213 (E_RNA) where: Base-Base interactions energy: -386.651 where: short stacking energy: -138.439 Base-Backbone interact. energy: -1.487 local terms energy: -153.110511 where: bonds (distance) C4'-P energy: -30.376 bonds (distance) P-C4' energy: -30.824 flat angles C4'-P-C4' energy: -33.014 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -41.423 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -538.812303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.812303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.237990 (E_RNA) where: Base-Base interactions energy: -401.463 where: short stacking energy: -142.311 Base-Backbone interact. energy: 1.197 local terms energy: -139.306989 where: bonds (distance) C4'-P energy: -24.841 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -27.526 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -37.713 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -529.182022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.182022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.623198 (E_RNA) where: Base-Base interactions energy: -389.555 where: short stacking energy: -143.490 Base-Backbone interact. energy: 0.005 local terms energy: -140.073705 where: bonds (distance) C4'-P energy: -21.015 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -40.590 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -465.133348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.133348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.333309 (E_RNA) where: Base-Base interactions energy: -348.230 where: short stacking energy: -126.842 Base-Backbone interact. energy: 0.464 local terms energy: -122.567053 where: bonds (distance) C4'-P energy: -27.268 bonds (distance) P-C4' energy: -20.413 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -13.393 tors. eta vs tors. theta energy: -31.501 Dist. restrs. and SS energy: 5.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -445.572487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.572487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.708974 (E_RNA) where: Base-Base interactions energy: -346.119 where: short stacking energy: -124.151 Base-Backbone interact. energy: 0.670 local terms energy: -104.391402 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -12.663 flat angles C4'-P-C4' energy: -23.617 flat angles P-C4'-P energy: -12.417 tors. eta vs tors. theta energy: -35.443 Dist. restrs. and SS energy: 4.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -318.417316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.417316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.149328 (E_RNA) where: Base-Base interactions energy: -246.837 where: short stacking energy: -101.040 Base-Backbone interact. energy: -0.664 local terms energy: -88.648413 where: bonds (distance) C4'-P energy: -26.617 bonds (distance) P-C4' energy: -17.311 flat angles C4'-P-C4' energy: -17.939 flat angles P-C4'-P energy: -9.081 tors. eta vs tors. theta energy: -17.701 Dist. restrs. and SS energy: 17.732 (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: 4 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -561.523287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.523287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.651384 (E_RNA) where: Base-Base interactions energy: -423.617 where: short stacking energy: -155.012 Base-Backbone interact. energy: 0.029 local terms energy: -139.064299 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -40.308 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -582.116388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.116388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.252393 (E_RNA) where: Base-Base interactions energy: -420.900 where: short stacking energy: -154.476 Base-Backbone interact. energy: -0.001 local terms energy: -161.351497 where: bonds (distance) C4'-P energy: -33.157 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -48.415 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: 10 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -566.215251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.215251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.900275 (E_RNA) where: Base-Base interactions energy: -416.029 where: short stacking energy: -150.689 Base-Backbone interact. energy: -0.745 local terms energy: -150.125821 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -29.601 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -44.012 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -542.510700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.510700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.283978 (E_RNA) where: Base-Base interactions energy: -397.351 where: short stacking energy: -145.924 Base-Backbone interact. energy: -1.176 local terms energy: -146.756959 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -27.240 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -40.698 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: 5, replica: 9 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -543.978680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.978680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.335831 (E_RNA) where: Base-Base interactions energy: -399.588 where: short stacking energy: -141.282 Base-Backbone interact. energy: 0.102 local terms energy: -144.849783 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -31.063 flat angles C4'-P-C4' energy: -33.413 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -36.341 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -550.527728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.527728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.664612 (E_RNA) where: Base-Base interactions energy: -406.254 where: short stacking energy: -152.562 Base-Backbone interact. energy: 1.046 local terms energy: -145.457041 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -23.488 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -26.576 tors. eta vs tors. theta energy: -39.511 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -530.349486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.349486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.065707 (E_RNA) where: Base-Base interactions energy: -388.474 where: short stacking energy: -138.580 Base-Backbone interact. energy: -1.656 local terms energy: -142.935423 where: bonds (distance) C4'-P energy: -25.719 bonds (distance) P-C4' energy: -30.798 flat angles C4'-P-C4' energy: -26.992 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -38.610 Dist. restrs. and SS energy: 2.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -482.567050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.567050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.836550 (E_RNA) where: Base-Base interactions energy: -360.032 where: short stacking energy: -130.808 Base-Backbone interact. energy: -0.167 local terms energy: -125.658822 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -28.876 flat angles C4'-P-C4' energy: -22.967 flat angles P-C4'-P energy: -17.134 tors. eta vs tors. theta energy: -33.701 Dist. restrs. and SS energy: 3.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -467.998459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.998459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.491753 (E_RNA) where: Base-Base interactions energy: -369.849 where: short stacking energy: -121.130 Base-Backbone interact. energy: -0.958 local terms energy: -99.685256 where: bonds (distance) C4'-P energy: -13.444 bonds (distance) P-C4' energy: -22.346 flat angles C4'-P-C4' energy: -23.534 flat angles P-C4'-P energy: -13.912 tors. eta vs tors. theta energy: -26.450 Dist. restrs. and SS energy: 2.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -315.189246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.189246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.563080 (E_RNA) where: Base-Base interactions energy: -234.254 where: short stacking energy: -86.228 Base-Backbone interact. energy: 2.053 local terms energy: -105.443413 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -21.516 flat angles P-C4'-P energy: -10.872 tors. eta vs tors. theta energy: -18.883 Dist. restrs. and SS energy: 22.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -598.498403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.498403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.664615 (E_RNA) where: Base-Base interactions energy: -436.589 where: short stacking energy: -161.267 Base-Backbone interact. energy: -0.282 local terms energy: -161.793420 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -30.873 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -47.911 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: 4 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -558.258917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.258917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.425599 (E_RNA) where: Base-Base interactions energy: -413.806 where: short stacking energy: -150.841 Base-Backbone interact. energy: 0.493 local terms energy: -146.154793 where: bonds (distance) C4'-P energy: -26.062 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -41.080 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -560.454234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.454234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.795692 (E_RNA) where: Base-Base interactions energy: -425.015 where: short stacking energy: -151.148 Base-Backbone interact. energy: -1.962 local terms energy: -133.818811 where: bonds (distance) C4'-P energy: -23.500 bonds (distance) P-C4' energy: -21.382 flat angles C4'-P-C4' energy: -28.292 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: -42.503 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: 5 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -553.871882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.871882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.458907 (E_RNA) where: Base-Base interactions energy: -406.931 where: short stacking energy: -146.485 Base-Backbone interact. energy: -0.750 local terms energy: -146.777984 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -26.822 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -39.974 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -548.401962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.401962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.934662 (E_RNA) where: Base-Base interactions energy: -398.712 where: short stacking energy: -143.373 Base-Backbone interact. energy: 2.608 local terms energy: -152.830448 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -42.539 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -535.067605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.067605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.625118 (E_RNA) where: Base-Base interactions energy: -412.950 where: short stacking energy: -143.923 Base-Backbone interact. energy: 0.636 local terms energy: -123.311428 where: bonds (distance) C4'-P energy: -13.630 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -26.600 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -39.702 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: 3 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -501.969044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.969044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.078081 (E_RNA) where: Base-Base interactions energy: -377.043 where: short stacking energy: -128.729 Base-Backbone interact. energy: -0.286 local terms energy: -126.261033 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -25.663 flat angles P-C4'-P energy: -14.143 tors. eta vs tors. theta energy: -35.293 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -511.622138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.622138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.964695 (E_RNA) where: Base-Base interactions energy: -398.728 where: short stacking energy: -137.108 Base-Backbone interact. energy: 3.421 local terms energy: -116.658292 where: bonds (distance) C4'-P energy: -14.794 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -15.254 tors. eta vs tors. theta energy: -35.756 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: 9, replica: 2 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -466.463824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.463824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.150688 (E_RNA) where: Base-Base interactions energy: -365.968 where: short stacking energy: -127.270 Base-Backbone interact. energy: 1.466 local terms energy: -103.954905 where: bonds (distance) C4'-P energy: -16.660 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -21.421 flat angles P-C4'-P energy: -9.220 tors. eta vs tors. theta energy: -30.471 Dist. restrs. and SS energy: 1.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -322.576566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.576566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.845598 (E_RNA) where: Base-Base interactions energy: -238.930 where: short stacking energy: -92.267 Base-Backbone interact. energy: 8.012 local terms energy: -109.927827 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -18.027 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -21.393 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: 8 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -603.907959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.907959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.141124 (E_RNA) where: Base-Base interactions energy: -448.036 where: short stacking energy: -172.703 Base-Backbone interact. energy: -0.001 local terms energy: -156.103625 where: bonds (distance) C4'-P energy: -27.644 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -49.423 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: 4 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -569.297830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.297830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.586154 (E_RNA) where: Base-Base interactions energy: -417.100 where: short stacking energy: -153.599 Base-Backbone interact. energy: -1.300 local terms energy: -153.447972 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -27.841 tors. eta vs tors. theta energy: -41.474 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.262 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -562.236324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.236324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.662665 (E_RNA) where: Base-Base interactions energy: -418.875 where: short stacking energy: -144.292 Base-Backbone interact. energy: 0.399 local terms energy: -144.186247 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -33.011 flat angles C4'-P-C4' energy: -28.021 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -39.630 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -549.977774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.977774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.416462 (E_RNA) where: Base-Base interactions energy: -417.793 where: short stacking energy: -151.625 Base-Backbone interact. energy: 2.090 local terms energy: -134.713518 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -38.474 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -543.194110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.194110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.275082 (E_RNA) where: Base-Base interactions energy: -389.412 where: short stacking energy: -134.995 Base-Backbone interact. energy: -0.410 local terms energy: -154.452813 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -25.059 tors. eta vs tors. theta energy: -42.622 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: 6, replica: 9 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -539.980836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.980836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.845871 (E_RNA) where: Base-Base interactions energy: -400.313 where: short stacking energy: -144.520 Base-Backbone interact. energy: 3.836 local terms energy: -144.368453 where: bonds (distance) C4'-P energy: -26.030 bonds (distance) P-C4' energy: -23.810 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -39.610 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: 7, replica: 3 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -509.612813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.612813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.667681 (E_RNA) where: Base-Base interactions energy: -365.027 where: short stacking energy: -140.440 Base-Backbone interact. energy: -0.459 local terms energy: -147.479184 where: bonds (distance) C4'-P energy: -26.973 bonds (distance) P-C4' energy: -30.809 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -37.581 Dist. restrs. and SS energy: 3.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -510.908191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.908191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.860960 (E_RNA) where: Base-Base interactions energy: -385.532 where: short stacking energy: -143.096 Base-Backbone interact. energy: 2.679 local terms energy: -129.007737 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -26.312 flat angles P-C4'-P energy: -12.601 tors. eta vs tors. theta energy: -38.471 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -455.328790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.328790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.188437 (E_RNA) where: Base-Base interactions energy: -349.577 where: short stacking energy: -122.980 Base-Backbone interact. energy: 3.723 local terms energy: -112.334634 where: bonds (distance) C4'-P energy: -18.632 bonds (distance) P-C4' energy: -18.443 flat angles C4'-P-C4' energy: -25.889 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -29.602 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: 10, replica: 7 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -311.694615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.694615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.348749 (E_RNA) where: Base-Base interactions energy: -231.970 where: short stacking energy: -88.064 Base-Backbone interact. energy: 5.987 local terms energy: -99.533477 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -26.449 flat angles P-C4'-P energy: -6.294 tors. eta vs tors. theta energy: -20.331 Dist. restrs. and SS energy: 13.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -598.265586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.265586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.414497 (E_RNA) where: Base-Base interactions energy: -443.297 where: short stacking energy: -168.363 Base-Backbone interact. energy: -0.002 local terms energy: -155.116187 where: bonds (distance) C4'-P energy: -16.969 bonds (distance) P-C4' energy: -28.042 flat angles C4'-P-C4' energy: -34.311 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -50.767 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -569.578079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.578079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.812525 (E_RNA) where: Base-Base interactions energy: -419.962 where: short stacking energy: -152.268 Base-Backbone interact. energy: 0.495 local terms energy: -150.345069 where: bonds (distance) C4'-P energy: -29.500 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -40.986 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -561.790046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.790046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.641322 (E_RNA) where: Base-Base interactions energy: -410.981 where: short stacking energy: -148.694 Base-Backbone interact. energy: 3.851 local terms energy: -155.512007 where: bonds (distance) C4'-P energy: -33.100 bonds (distance) P-C4' energy: -30.838 flat angles C4'-P-C4' energy: -28.342 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -39.365 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -560.662732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.662732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.410156 (E_RNA) where: Base-Base interactions energy: -412.777 where: short stacking energy: -145.573 Base-Backbone interact. energy: -0.809 local terms energy: -147.823651 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -30.148 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -40.367 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -540.081773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.081773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.949667 (E_RNA) where: Base-Base interactions energy: -396.723 where: short stacking energy: -142.475 Base-Backbone interact. energy: 0.912 local terms energy: -145.138722 where: bonds (distance) C4'-P energy: -31.265 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -28.392 flat angles P-C4'-P energy: -16.239 tors. eta vs tors. theta energy: -38.465 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -538.494154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.494154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.794872 (E_RNA) where: Base-Base interactions energy: -401.016 where: short stacking energy: -144.369 Base-Backbone interact. energy: -0.306 local terms energy: -137.473131 where: bonds (distance) C4'-P energy: -21.545 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -40.337 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -518.230084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.230084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.826205 (E_RNA) where: Base-Base interactions energy: -395.964 where: short stacking energy: -143.061 Base-Backbone interact. energy: -0.361 local terms energy: -122.500702 where: bonds (distance) C4'-P energy: -19.624 bonds (distance) P-C4' energy: -20.286 flat angles C4'-P-C4' energy: -24.968 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -36.562 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -485.890952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.890952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.712684 (E_RNA) where: Base-Base interactions energy: -356.264 where: short stacking energy: -122.625 Base-Backbone interact. energy: -0.397 local terms energy: -130.775071 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -38.209 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.723 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -438.529175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.529175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.761473 (E_RNA) where: Base-Base interactions energy: -346.165 where: short stacking energy: -115.631 Base-Backbone interact. energy: 0.211 local terms energy: -99.608231 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -19.112 flat angles C4'-P-C4' energy: -15.651 flat angles P-C4'-P energy: -15.138 tors. eta vs tors. theta energy: -26.945 Dist. restrs. and SS energy: 6.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.801 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -323.406241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.406241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.455847 (E_RNA) where: Base-Base interactions energy: -244.179 where: short stacking energy: -87.223 Base-Backbone interact. energy: -1.254 local terms energy: -91.298550 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -18.190 flat angles C4'-P-C4' energy: -16.144 flat angles P-C4'-P energy: -11.286 tors. eta vs tors. theta energy: -19.083 Dist. restrs. and SS energy: 13.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -603.033358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.033358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.205566 (E_RNA) where: Base-Base interactions energy: -434.966 where: short stacking energy: -167.994 Base-Backbone interact. energy: -0.417 local terms energy: -167.823360 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -30.171 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -26.114 tors. eta vs tors. theta energy: -53.442 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -571.354395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.354395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.678980 (E_RNA) where: Base-Base interactions energy: -420.595 where: short stacking energy: -150.204 Base-Backbone interact. energy: -0.307 local terms energy: -150.886346 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -40.758 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -562.258852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.258852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.530498 (E_RNA) where: Base-Base interactions energy: -422.709 where: short stacking energy: -154.113 Base-Backbone interact. energy: 1.667 local terms energy: -141.488953 where: bonds (distance) C4'-P energy: -31.889 bonds (distance) P-C4' energy: -18.217 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -38.975 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -545.948048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.948048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.161219 (E_RNA) where: Base-Base interactions energy: -396.550 where: short stacking energy: -148.257 Base-Backbone interact. energy: -1.416 local terms energy: -148.195732 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -34.493 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -37.524 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: 10 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -535.204371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.204371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.838447 (E_RNA) where: Base-Base interactions energy: -396.506 where: short stacking energy: -150.658 Base-Backbone interact. energy: 2.070 local terms energy: -142.734028 where: bonds (distance) C4'-P energy: -25.446 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -36.706 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.331 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -539.966838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.966838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.279566 (E_RNA) where: Base-Base interactions energy: -410.354 where: short stacking energy: -148.533 Base-Backbone interact. energy: -0.441 local terms energy: -129.484837 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -14.565 tors. eta vs tors. theta energy: -38.397 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -513.666059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.666059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.615488 (E_RNA) where: Base-Base interactions energy: -381.080 where: short stacking energy: -134.593 Base-Backbone interact. energy: -0.366 local terms energy: -137.502378 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -25.374 tors. eta vs tors. theta energy: -34.921 Dist. restrs. and SS energy: 4.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -462.689206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.689206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.901196 (E_RNA) where: Base-Base interactions energy: -336.023 where: short stacking energy: -127.840 Base-Backbone interact. energy: -0.141 local terms energy: -132.713936 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -19.373 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -39.718 Dist. restrs. and SS energy: 5.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.976 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -432.236439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.236439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.143806 (E_RNA) where: Base-Base interactions energy: -324.055 where: short stacking energy: -113.225 Base-Backbone interact. energy: 3.218 local terms energy: -118.757788 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -26.937 flat angles P-C4'-P energy: -15.490 tors. eta vs tors. theta energy: -29.360 Dist. restrs. and SS energy: 6.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -338.505247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.505247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.233407 (E_RNA) where: Base-Base interactions energy: -246.316 where: short stacking energy: -78.685 Base-Backbone interact. energy: 0.715 local terms energy: -104.632286 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -23.804 flat angles C4'-P-C4' energy: -22.470 flat angles P-C4'-P energy: -16.398 tors. eta vs tors. theta energy: -16.460 Dist. restrs. and SS energy: 11.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -593.809548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.809548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.937275 (E_RNA) where: Base-Base interactions energy: -432.208 where: short stacking energy: -162.691 Base-Backbone interact. energy: -0.000 local terms energy: -161.967233 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -33.333 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -51.792 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -575.195343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.195343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.530933 (E_RNA) where: Base-Base interactions energy: -422.412 where: short stacking energy: -150.080 Base-Backbone interact. energy: 0.615 local terms energy: -154.447843 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -34.863 flat angles C4'-P-C4' energy: -26.704 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -41.743 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -561.381558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.381558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.034830 (E_RNA) where: Base-Base interactions energy: -414.685 where: short stacking energy: -151.369 Base-Backbone interact. energy: -0.548 local terms energy: -146.801301 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -28.189 flat angles C4'-P-C4' energy: -31.999 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -39.199 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -546.079402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.079402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.681441 (E_RNA) where: Base-Base interactions energy: -421.172 where: short stacking energy: -154.755 Base-Backbone interact. energy: 1.587 local terms energy: -127.095690 where: bonds (distance) C4'-P energy: -24.299 bonds (distance) P-C4' energy: -17.647 flat angles C4'-P-C4' energy: -29.601 flat angles P-C4'-P energy: -16.234 tors. eta vs tors. theta energy: -39.315 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -549.908980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.908980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.650701 (E_RNA) where: Base-Base interactions energy: -401.966 where: short stacking energy: -144.500 Base-Backbone interact. energy: 1.187 local terms energy: -149.872054 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -26.478 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -43.615 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -500.873005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.873005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.541562 (E_RNA) where: Base-Base interactions energy: -375.541 where: short stacking energy: -132.502 Base-Backbone interact. energy: 1.658 local terms energy: -128.883801 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -17.748 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -39.426 Dist. restrs. and SS energy: 1.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -518.169515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.169515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.646256 (E_RNA) where: Base-Base interactions energy: -385.632 where: short stacking energy: -139.773 Base-Backbone interact. energy: -0.053 local terms energy: -132.961091 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -22.497 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -17.377 tors. eta vs tors. theta energy: -38.690 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: 148 Temperature: 1.250000 Total energy: -527.048481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.048481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.000797 (E_RNA) where: Base-Base interactions energy: -398.566 where: short stacking energy: -148.883 Base-Backbone interact. energy: -0.880 local terms energy: -128.845240 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -26.833 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -36.498 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -427.070424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.070424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.127918 (E_RNA) where: Base-Base interactions energy: -323.027 where: short stacking energy: -120.882 Base-Backbone interact. energy: -0.622 local terms energy: -109.193080 where: bonds (distance) C4'-P energy: -17.107 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -22.780 flat angles P-C4'-P energy: -11.364 tors. eta vs tors. theta energy: -29.279 Dist. restrs. and SS energy: 5.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -354.004460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.004460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.853259 (E_RNA) where: Base-Base interactions energy: -270.873 where: short stacking energy: -101.472 Base-Backbone interact. energy: 2.032 local terms energy: -98.103191 where: bonds (distance) C4'-P energy: -21.633 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -22.189 flat angles P-C4'-P energy: -8.955 tors. eta vs tors. theta energy: -22.701 Dist. restrs. and SS energy: 12.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -592.637874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.637874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.711840 (E_RNA) where: Base-Base interactions energy: -427.749 where: short stacking energy: -162.668 Base-Backbone interact. energy: -0.157 local terms energy: -164.805711 where: bonds (distance) C4'-P energy: -30.556 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -50.186 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -564.713798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.713798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.999163 (E_RNA) where: Base-Base interactions energy: -420.127 where: short stacking energy: -146.921 Base-Backbone interact. energy: 0.542 local terms energy: -145.414872 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -38.081 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: 9 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -576.261222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.261222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.916662 (E_RNA) where: Base-Base interactions energy: -421.203 where: short stacking energy: -155.671 Base-Backbone interact. energy: 0.559 local terms energy: -156.272965 where: bonds (distance) C4'-P energy: -30.447 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -41.668 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -543.596390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.596390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.148116 (E_RNA) where: Base-Base interactions energy: -401.049 where: short stacking energy: -147.610 Base-Backbone interact. energy: -0.307 local terms energy: -142.792335 where: bonds (distance) C4'-P energy: -26.725 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -36.504 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -555.107067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.107067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.546009 (E_RNA) where: Base-Base interactions energy: -414.241 where: short stacking energy: -148.391 Base-Backbone interact. energy: 1.098 local terms energy: -142.403531 where: bonds (distance) C4'-P energy: -26.709 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -38.426 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: 3 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -507.937840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.937840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.975983 (E_RNA) where: Base-Base interactions energy: -372.114 where: short stacking energy: -140.789 Base-Backbone interact. energy: -0.459 local terms energy: -137.403380 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -27.788 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -17.724 tors. eta vs tors. theta energy: -38.990 Dist. restrs. and SS energy: 2.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -495.559098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.559098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.818359 (E_RNA) where: Base-Base interactions energy: -383.213 where: short stacking energy: -134.454 Base-Backbone interact. energy: 2.371 local terms energy: -115.975864 where: bonds (distance) C4'-P energy: -6.303 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -36.671 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: 8, replica: 1 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -518.554558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.554558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.370057 (E_RNA) where: Base-Base interactions energy: -387.044 where: short stacking energy: -142.157 Base-Backbone interact. energy: 3.112 local terms energy: -135.437872 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -22.646 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -17.088 tors. eta vs tors. theta energy: -39.899 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -438.180498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.180498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.484134 (E_RNA) where: Base-Base interactions energy: -330.793 where: short stacking energy: -121.496 Base-Backbone interact. energy: 3.028 local terms energy: -117.841618 where: bonds (distance) C4'-P energy: -15.397 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -14.439 tors. eta vs tors. theta energy: -32.254 Dist. restrs. and SS energy: 7.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -393.600242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.600242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.662342 (E_RNA) where: Base-Base interactions energy: -279.788 where: short stacking energy: -99.906 Base-Backbone interact. energy: 0.034 local terms energy: -120.908497 where: bonds (distance) C4'-P energy: -31.795 bonds (distance) P-C4' energy: -21.649 flat angles C4'-P-C4' energy: -21.844 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: -29.518 Dist. restrs. and SS energy: 7.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -596.434727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.434727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.949561 (E_RNA) where: Base-Base interactions energy: -437.195 where: short stacking energy: -163.956 Base-Backbone interact. energy: -0.328 local terms energy: -159.426067 where: bonds (distance) C4'-P energy: -31.124 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -51.400 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -578.821632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.821632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.967510 (E_RNA) where: Base-Base interactions energy: -431.009 where: short stacking energy: -155.172 Base-Backbone interact. energy: -0.930 local terms energy: -147.189881 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -39.654 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -548.846553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.846553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.595380 (E_RNA) where: Base-Base interactions energy: -400.998 where: short stacking energy: -143.175 Base-Backbone interact. energy: -0.008 local terms energy: -148.588938 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -29.003 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -42.835 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -561.520046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.520046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.111803 (E_RNA) where: Base-Base interactions energy: -416.366 where: short stacking energy: -149.380 Base-Backbone interact. energy: 1.504 local terms energy: -147.249760 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -33.658 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -41.092 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: 5 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -544.633521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.633521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.849053 (E_RNA) where: Base-Base interactions energy: -410.563 where: short stacking energy: -142.251 Base-Backbone interact. energy: -1.437 local terms energy: -133.849565 where: bonds (distance) C4'-P energy: -29.154 bonds (distance) P-C4' energy: -16.999 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -14.316 tors. eta vs tors. theta energy: -41.015 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: 6, replica: 3 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -498.514294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.514294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.556562 (E_RNA) where: Base-Base interactions energy: -368.939 where: short stacking energy: -137.103 Base-Backbone interact. energy: 4.496 local terms energy: -136.113528 where: bonds (distance) C4'-P energy: -18.087 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -38.410 Dist. restrs. and SS energy: 2.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -530.621960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.621960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.870616 (E_RNA) where: Base-Base interactions energy: -395.784 where: short stacking energy: -135.817 Base-Backbone interact. energy: -1.220 local terms energy: -134.866643 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: -35.125 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -488.253014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.253014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.808275 (E_RNA) where: Base-Base interactions energy: -357.547 where: short stacking energy: -128.901 Base-Backbone interact. energy: -0.985 local terms energy: -132.276156 where: bonds (distance) C4'-P energy: -21.389 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -26.781 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -37.511 Dist. restrs. and SS energy: 2.555 (S_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: 150 Temperature: 1.300000 Total energy: -436.291774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.291774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.505955 (E_RNA) where: Base-Base interactions energy: -331.188 where: short stacking energy: -113.682 Base-Backbone interact. energy: 0.869 local terms energy: -109.186892 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -16.462 flat angles C4'-P-C4' energy: -23.626 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -27.825 Dist. restrs. and SS energy: 3.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -426.223513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.223513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.077502 (E_RNA) where: Base-Base interactions energy: -327.775 where: short stacking energy: -114.341 Base-Backbone interact. energy: 2.840 local terms energy: -107.447544 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -19.351 flat angles C4'-P-C4' energy: -22.173 flat angles P-C4'-P energy: -9.268 tors. eta vs tors. theta energy: -30.008 Dist. restrs. and SS energy: 5.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -595.896450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.896450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.291759 (E_RNA) where: Base-Base interactions energy: -432.762 where: short stacking energy: -164.122 Base-Backbone interact. energy: -0.001 local terms energy: -163.529342 where: bonds (distance) C4'-P energy: -30.027 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -51.460 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: 9 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -564.988412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.988412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.202398 (E_RNA) where: Base-Base interactions energy: -428.871 where: short stacking energy: -157.391 Base-Backbone interact. energy: -1.416 local terms energy: -134.915473 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -38.660 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: 4 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -565.315403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.315403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.624245 (E_RNA) where: Base-Base interactions energy: -418.848 where: short stacking energy: -155.476 Base-Backbone interact. energy: 1.194 local terms energy: -149.006495 where: bonds (distance) C4'-P energy: -21.603 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -33.655 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -41.180 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -546.308214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.308214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.394663 (E_RNA) where: Base-Base interactions energy: -404.593 where: short stacking energy: -147.338 Base-Backbone interact. energy: 0.044 local terms energy: -142.845609 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -40.550 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: 5, replica: 6 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -547.817756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.817756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.110133 (E_RNA) where: Base-Base interactions energy: -393.058 where: short stacking energy: -146.032 Base-Backbone interact. energy: 0.049 local terms energy: -155.100514 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -33.680 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -41.782 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -516.846482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.846482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.309273 (E_RNA) where: Base-Base interactions energy: -400.897 where: short stacking energy: -148.705 Base-Backbone interact. energy: 0.163 local terms energy: -116.575041 where: bonds (distance) C4'-P energy: -19.375 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -27.012 flat angles P-C4'-P energy: -14.698 tors. eta vs tors. theta energy: -32.021 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -515.524109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.524109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.575708 (E_RNA) where: Base-Base interactions energy: -378.767 where: short stacking energy: -135.263 Base-Backbone interact. energy: 1.005 local terms energy: -138.813670 where: bonds (distance) C4'-P energy: -30.723 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -27.119 flat angles P-C4'-P energy: -12.747 tors. eta vs tors. theta energy: -40.788 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -507.481838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.481838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.900904 (E_RNA) where: Base-Base interactions energy: -375.973 where: short stacking energy: -129.511 Base-Backbone interact. energy: 2.675 local terms energy: -134.602333 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: -37.976 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: 9, replica: 7 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -451.652424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.652424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.103855 (E_RNA) where: Base-Base interactions energy: -338.213 where: short stacking energy: -118.907 Base-Backbone interact. energy: 6.260 local terms energy: -123.892182 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -20.161 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -29.291 Dist. restrs. and SS energy: 1.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.741 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -421.640724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.640724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.986167 (E_RNA) where: Base-Base interactions energy: -319.098 where: short stacking energy: -112.386 Base-Backbone interact. energy: 1.739 local terms energy: -108.670013 where: bonds (distance) C4'-P energy: -19.934 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -19.745 flat angles P-C4'-P energy: -14.979 tors. eta vs tors. theta energy: -28.696 Dist. restrs. and SS energy: 4.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -590.100485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.100485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.305690 (E_RNA) where: Base-Base interactions energy: -432.097 where: short stacking energy: -163.633 Base-Backbone interact. energy: -0.239 local terms energy: -157.969726 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -50.488 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -575.656721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.656721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.968373 (E_RNA) where: Base-Base interactions energy: -427.262 where: short stacking energy: -157.432 Base-Backbone interact. energy: -0.571 local terms energy: -148.134602 where: bonds (distance) C4'-P energy: -31.548 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -39.784 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: 4 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -556.854199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.854199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.335210 (E_RNA) where: Base-Base interactions energy: -418.772 where: short stacking energy: -147.970 Base-Backbone interact. energy: -1.344 local terms energy: -137.652501 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -38.208 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -553.214611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.214611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.798536 (E_RNA) where: Base-Base interactions energy: -414.890 where: short stacking energy: -153.276 Base-Backbone interact. energy: 1.617 local terms energy: -140.638517 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -40.215 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -538.739275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.739275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.506934 (E_RNA) where: Base-Base interactions energy: -405.398 where: short stacking energy: -150.696 Base-Backbone interact. energy: -0.015 local terms energy: -134.094077 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -20.553 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -38.901 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -540.195808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.195808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.131445 (E_RNA) where: Base-Base interactions energy: -407.250 where: short stacking energy: -144.665 Base-Backbone interact. energy: 2.147 local terms energy: -136.028670 where: bonds (distance) C4'-P energy: -20.880 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -42.298 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -509.428667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.428667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.032168 (E_RNA) where: Base-Base interactions energy: -373.923 where: short stacking energy: -136.583 Base-Backbone interact. energy: -0.022 local terms energy: -137.086951 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -26.927 flat angles C4'-P-C4' energy: -26.640 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -37.771 Dist. restrs. and SS energy: 1.604 (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: 10 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -506.367180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.367180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.984959 (E_RNA) where: Base-Base interactions energy: -372.060 where: short stacking energy: -133.218 Base-Backbone interact. energy: 0.278 local terms energy: -136.203042 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -17.899 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -39.008 Dist. restrs. and SS energy: 1.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -440.905198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.905198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.871396 (E_RNA) where: Base-Base interactions energy: -333.223 where: short stacking energy: -118.082 Base-Backbone interact. energy: 5.167 local terms energy: -116.815151 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -26.612 flat angles P-C4'-P energy: -14.081 tors. eta vs tors. theta energy: -24.842 Dist. restrs. and SS energy: 3.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -442.862334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.862334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.694751 (E_RNA) where: Base-Base interactions energy: -318.182 where: short stacking energy: -105.494 Base-Backbone interact. energy: -0.603 local terms energy: -130.912697 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -22.873 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -33.921 Dist. restrs. and SS energy: 5.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.003 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -595.052092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.052092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.333706 (E_RNA) where: Base-Base interactions energy: -433.216 where: short stacking energy: -162.145 Base-Backbone interact. energy: -0.005 local terms energy: -162.112263 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -51.286 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -564.314518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.314518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.710265 (E_RNA) where: Base-Base interactions energy: -422.249 where: short stacking energy: -150.701 Base-Backbone interact. energy: 0.813 local terms energy: -143.273714 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -29.807 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -39.024 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -566.812610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.812610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.299975 (E_RNA) where: Base-Base interactions energy: -422.652 where: short stacking energy: -156.238 Base-Backbone interact. energy: -0.161 local terms energy: -144.487093 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -27.308 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -37.449 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -554.540474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.540474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.083861 (E_RNA) where: Base-Base interactions energy: -416.919 where: short stacking energy: -148.301 Base-Backbone interact. energy: 2.300 local terms energy: -140.464307 where: bonds (distance) C4'-P energy: -27.656 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -29.178 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -40.580 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -534.760528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.760528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.369551 (E_RNA) where: Base-Base interactions energy: -403.676 where: short stacking energy: -146.234 Base-Backbone interact. energy: -2.076 local terms energy: -129.618125 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: -38.701 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -546.484576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.484576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.007829 (E_RNA) where: Base-Base interactions energy: -413.571 where: short stacking energy: -151.622 Base-Backbone interact. energy: 3.744 local terms energy: -137.180770 where: bonds (distance) C4'-P energy: -14.737 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -41.396 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: 153 Temperature: 1.200000 Total energy: -520.783410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.783410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.560581 (E_RNA) where: Base-Base interactions energy: -389.001 where: short stacking energy: -139.045 Base-Backbone interact. energy: -0.381 local terms energy: -132.178117 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -12.067 tors. eta vs tors. theta energy: -37.886 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -503.548849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.548849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.704056 (E_RNA) where: Base-Base interactions energy: -381.575 where: short stacking energy: -142.115 Base-Backbone interact. energy: 0.272 local terms energy: -125.444762 where: bonds (distance) C4'-P energy: -18.190 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -15.858 tors. eta vs tors. theta energy: -38.014 Dist. restrs. and SS energy: 2.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.043 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -459.475951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.475951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.863095 (E_RNA) where: Base-Base interactions energy: -348.769 where: short stacking energy: -122.944 Base-Backbone interact. energy: 3.683 local terms energy: -122.353797 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -24.298 flat angles P-C4'-P energy: -17.020 tors. eta vs tors. theta energy: -30.113 Dist. restrs. and SS energy: 6.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.576 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -425.770576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.770576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.760491 (E_RNA) where: Base-Base interactions energy: -329.302 where: short stacking energy: -111.926 Base-Backbone interact. energy: -0.374 local terms energy: -103.299888 where: bonds (distance) C4'-P energy: -17.512 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -19.487 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -26.223 Dist. restrs. and SS energy: 5.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.216 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -591.748759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.748759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.027584 (E_RNA) where: Base-Base interactions energy: -431.085 where: short stacking energy: -158.415 Base-Backbone interact. energy: -0.001 local terms energy: -160.941338 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -50.062 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: 154 Temperature: 0.950000 Total energy: -568.671337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.671337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.789511 (E_RNA) where: Base-Base interactions energy: -425.748 where: short stacking energy: -157.295 Base-Backbone interact. energy: 2.123 local terms energy: -145.164837 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -27.368 flat angles C4'-P-C4' energy: -33.338 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -40.967 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -553.271082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.271082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.448710 (E_RNA) where: Base-Base interactions energy: -416.018 where: short stacking energy: -151.697 Base-Backbone interact. energy: 4.866 local terms energy: -142.297366 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -30.940 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -39.311 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -555.271184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.271184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.604276 (E_RNA) where: Base-Base interactions energy: -415.899 where: short stacking energy: -151.544 Base-Backbone interact. energy: 0.126 local terms energy: -139.974900 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -23.036 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -38.735 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -540.974907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.974907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.254813 (E_RNA) where: Base-Base interactions energy: -402.544 where: short stacking energy: -151.965 Base-Backbone interact. energy: -0.529 local terms energy: -139.182661 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -40.458 Dist. restrs. and SS energy: 1.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -520.259290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.259290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.901762 (E_RNA) where: Base-Base interactions energy: -398.019 where: short stacking energy: -141.784 Base-Backbone interact. energy: -0.167 local terms energy: -122.715922 where: bonds (distance) C4'-P energy: -21.715 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -23.716 flat angles P-C4'-P energy: -13.146 tors. eta vs tors. theta energy: -37.601 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -512.350338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.350338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.245225 (E_RNA) where: Base-Base interactions energy: -373.957 where: short stacking energy: -137.480 Base-Backbone interact. energy: -0.013 local terms energy: -139.743296 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -38.532 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -510.848464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.848464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.046042 (E_RNA) where: Base-Base interactions energy: -383.332 where: short stacking energy: -129.456 Base-Backbone interact. energy: -0.081 local terms energy: -128.045577 where: bonds (distance) C4'-P energy: -19.358 bonds (distance) P-C4' energy: -24.004 flat angles C4'-P-C4' energy: -23.437 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -36.863 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -448.206779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.206779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.868156 (E_RNA) where: Base-Base interactions energy: -323.448 where: short stacking energy: -107.672 Base-Backbone interact. energy: 0.663 local terms energy: -129.083745 where: bonds (distance) C4'-P energy: -15.394 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -30.227 Dist. restrs. and SS energy: 3.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -457.865773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.865773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.196325 (E_RNA) where: Base-Base interactions energy: -336.888 where: short stacking energy: -118.759 Base-Backbone interact. energy: 2.210 local terms energy: -127.051037 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -27.572 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -30.589 Dist. restrs. and SS energy: 3.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.533 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -591.118628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.118628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.437465 (E_RNA) where: Base-Base interactions energy: -429.984 where: short stacking energy: -164.735 Base-Backbone interact. energy: -0.001 local terms energy: -161.451960 where: bonds (distance) C4'-P energy: -25.921 bonds (distance) P-C4' energy: -30.024 flat angles C4'-P-C4' energy: -28.791 flat angles P-C4'-P energy: -28.580 tors. eta vs tors. theta energy: -48.136 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: 1 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -562.898505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.898505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.149282 (E_RNA) where: Base-Base interactions energy: -419.418 where: short stacking energy: -150.569 Base-Backbone interact. energy: -0.434 local terms energy: -144.296798 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -32.774 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -36.402 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: 3, replica: 4 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -559.657222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.657222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.077083 (E_RNA) where: Base-Base interactions energy: -416.496 where: short stacking energy: -155.834 Base-Backbone interact. energy: 0.540 local terms energy: -144.120816 where: bonds (distance) C4'-P energy: -28.136 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -38.235 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: 9 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -558.878175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.878175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.073373 (E_RNA) where: Base-Base interactions energy: -417.404 where: short stacking energy: -151.488 Base-Backbone interact. energy: 3.097 local terms energy: -144.766466 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -41.023 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -541.168196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.168196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.855265 (E_RNA) where: Base-Base interactions energy: -407.716 where: short stacking energy: -150.566 Base-Backbone interact. energy: 2.111 local terms energy: -136.250898 where: bonds (distance) C4'-P energy: -20.213 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -42.484 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -525.647859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.647859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.602208 (E_RNA) where: Base-Base interactions energy: -387.069 where: short stacking energy: -141.839 Base-Backbone interact. energy: -1.017 local terms energy: -138.516172 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -35.352 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -508.088364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.088364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.898589 (E_RNA) where: Base-Base interactions energy: -368.983 where: short stacking energy: -137.753 Base-Backbone interact. energy: -1.073 local terms energy: -140.842103 where: bonds (distance) C4'-P energy: -24.192 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -37.976 Dist. restrs. and SS energy: 2.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -499.032726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.032726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.093754 (E_RNA) where: Base-Base interactions energy: -375.537 where: short stacking energy: -138.004 Base-Backbone interact. energy: 4.395 local terms energy: -130.243940 where: bonds (distance) C4'-P energy: -20.942 bonds (distance) P-C4' energy: -24.143 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -36.682 Dist. restrs. and SS energy: 2.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -448.951117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.951117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.557289 (E_RNA) where: Base-Base interactions energy: -334.997 where: short stacking energy: -115.317 Base-Backbone interact. energy: -2.101 local terms energy: -116.460062 where: bonds (distance) C4'-P energy: -21.525 bonds (distance) P-C4' energy: -20.194 flat angles C4'-P-C4' energy: -20.988 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -32.277 Dist. restrs. and SS energy: 4.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -458.369722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.369722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.236792 (E_RNA) where: Base-Base interactions energy: -347.451 where: short stacking energy: -120.984 Base-Backbone interact. energy: -0.422 local terms energy: -118.716546 where: bonds (distance) C4'-P energy: -19.109 bonds (distance) P-C4' energy: -25.632 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -15.865 tors. eta vs tors. theta energy: -30.136 Dist. restrs. and SS energy: 6.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.353 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -601.124469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.124469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.326722 (E_RNA) where: Base-Base interactions energy: -438.442 where: short stacking energy: -166.348 Base-Backbone interact. energy: -0.001 local terms energy: -162.884065 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -35.311 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -52.284 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -573.039026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.039026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.529885 (E_RNA) where: Base-Base interactions energy: -417.975 where: short stacking energy: -152.065 Base-Backbone interact. energy: -0.069 local terms energy: -157.792219 where: bonds (distance) C4'-P energy: -30.393 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -26.128 tors. eta vs tors. theta energy: -42.431 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.307 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -570.502862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.502862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.048419 (E_RNA) where: Base-Base interactions energy: -427.978 where: short stacking energy: -156.006 Base-Backbone interact. energy: -0.651 local terms energy: -142.783529 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -17.937 tors. eta vs tors. theta energy: -40.258 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -557.065349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.065349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.609423 (E_RNA) where: Base-Base interactions energy: -418.196 where: short stacking energy: -158.477 Base-Backbone interact. energy: -1.562 local terms energy: -137.850763 where: bonds (distance) C4'-P energy: -27.019 bonds (distance) P-C4' energy: -25.013 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -34.943 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: 5, replica: 6 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -544.219069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.219069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.495157 (E_RNA) where: Base-Base interactions energy: -404.438 where: short stacking energy: -142.282 Base-Backbone interact. energy: 3.566 local terms energy: -143.622825 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -40.328 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -532.744443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.744443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.851260 (E_RNA) where: Base-Base interactions energy: -403.229 where: short stacking energy: -136.562 Base-Backbone interact. energy: 0.354 local terms energy: -130.977207 where: bonds (distance) C4'-P energy: -25.263 bonds (distance) P-C4' energy: -29.049 flat angles C4'-P-C4' energy: -23.796 flat angles P-C4'-P energy: -16.090 tors. eta vs tors. theta energy: -36.779 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: 7, replica: 10 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -519.192257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.192257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.583567 (E_RNA) where: Base-Base interactions energy: -380.971 where: short stacking energy: -143.868 Base-Backbone interact. energy: -0.372 local terms energy: -140.926901 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -42.954 Dist. restrs. and SS energy: 2.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.687 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -500.281125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.281125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.439069 (E_RNA) where: Base-Base interactions energy: -372.042 where: short stacking energy: -133.117 Base-Backbone interact. energy: -0.361 local terms energy: -130.035462 where: bonds (distance) C4'-P energy: -18.510 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: -38.830 Dist. restrs. and SS energy: 2.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -437.892282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.892282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.101840 (E_RNA) where: Base-Base interactions energy: -334.753 where: short stacking energy: -107.818 Base-Backbone interact. energy: 5.469 local terms energy: -110.817712 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -22.080 flat angles C4'-P-C4' energy: -22.935 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -26.500 Dist. restrs. and SS energy: 2.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -448.884644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.884644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.783381 (E_RNA) where: Base-Base interactions energy: -343.962 where: short stacking energy: -115.427 Base-Backbone interact. energy: 0.218 local terms energy: -111.038760 where: bonds (distance) C4'-P energy: -20.578 bonds (distance) P-C4' energy: -16.655 flat angles C4'-P-C4' energy: -26.393 flat angles P-C4'-P energy: -15.049 tors. eta vs tors. theta energy: -32.364 Dist. restrs. and SS energy: 5.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -600.962944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.962944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.352275 (E_RNA) where: Base-Base interactions energy: -435.554 where: short stacking energy: -164.069 Base-Backbone interact. energy: -0.001 local terms energy: -165.797294 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -31.254 flat angles C4'-P-C4' energy: -33.589 flat angles P-C4'-P energy: -25.021 tors. eta vs tors. theta energy: -49.572 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -556.460069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.460069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.238923 (E_RNA) where: Base-Base interactions energy: -404.698 where: short stacking energy: -142.168 Base-Backbone interact. energy: -0.047 local terms energy: -153.993754 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -31.218 flat angles C4'-P-C4' energy: -34.828 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -38.430 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.500 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -554.662188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.662188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.944517 (E_RNA) where: Base-Base interactions energy: -406.087 where: short stacking energy: -147.391 Base-Backbone interact. energy: 0.543 local terms energy: -149.399959 where: bonds (distance) C4'-P energy: -29.542 bonds (distance) P-C4' energy: -31.452 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -37.685 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -555.658539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.658539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.952290 (E_RNA) where: Base-Base interactions energy: -413.444 where: short stacking energy: -149.825 Base-Backbone interact. energy: -0.451 local terms energy: -142.057920 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -22.568 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -41.041 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -549.900847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.900847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.640183 (E_RNA) where: Base-Base interactions energy: -410.203 where: short stacking energy: -149.825 Base-Backbone interact. energy: 0.498 local terms energy: -140.934955 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -41.006 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -514.557465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.557465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.237391 (E_RNA) where: Base-Base interactions energy: -376.333 where: short stacking energy: -134.904 Base-Backbone interact. energy: 3.914 local terms energy: -144.818881 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -30.782 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -40.110 Dist. restrs. and SS energy: 2.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -522.194434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.194434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.377734 (E_RNA) where: Base-Base interactions energy: -388.231 where: short stacking energy: -139.656 Base-Backbone interact. energy: -0.070 local terms energy: -139.898107 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -17.576 tors. eta vs tors. theta energy: -38.667 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.821 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -441.391260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.391260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.455868 (E_RNA) where: Base-Base interactions energy: -332.801 where: short stacking energy: -116.500 Base-Backbone interact. energy: 3.001 local terms energy: -117.859232 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -10.423 tors. eta vs tors. theta energy: -26.119 Dist. restrs. and SS energy: 6.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -486.126891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.126891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.809574 (E_RNA) where: Base-Base interactions energy: -362.490 where: short stacking energy: -127.306 Base-Backbone interact. energy: 0.222 local terms energy: -130.758108 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -21.161 flat angles C4'-P-C4' energy: -26.257 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -36.697 Dist. restrs. and SS energy: 6.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -449.072287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.072287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.487951 (E_RNA) where: Base-Base interactions energy: -336.548 where: short stacking energy: -118.093 Base-Backbone interact. energy: 1.816 local terms energy: -117.756218 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -17.937 flat angles C4'-P-C4' energy: -25.073 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -29.980 Dist. restrs. and SS energy: 3.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -598.541079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.541079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.854454 (E_RNA) where: Base-Base interactions energy: -430.526 where: short stacking energy: -160.364 Base-Backbone interact. energy: -0.003 local terms energy: -168.325595 where: bonds (distance) C4'-P energy: -27.958 bonds (distance) P-C4' energy: -34.204 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -51.154 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -565.690390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.690390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.595222 (E_RNA) where: Base-Base interactions energy: -421.590 where: short stacking energy: -155.416 Base-Backbone interact. energy: 1.788 local terms energy: -147.119649 where: bonds (distance) C4'-P energy: -24.366 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -33.614 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -40.957 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -555.086876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.086876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.472484 (E_RNA) where: Base-Base interactions energy: -405.482 where: short stacking energy: -147.290 Base-Backbone interact. energy: 0.320 local terms energy: -151.165119 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -35.402 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -42.686 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.854 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -560.661305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.661305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.939784 (E_RNA) where: Base-Base interactions energy: -407.014 where: short stacking energy: -145.282 Base-Backbone interact. energy: 2.239 local terms energy: -156.164542 where: bonds (distance) C4'-P energy: -31.714 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -41.662 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -528.720624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.720624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.444447 (E_RNA) where: Base-Base interactions energy: -393.202 where: short stacking energy: -141.708 Base-Backbone interact. energy: 0.546 local terms energy: -136.787952 where: bonds (distance) C4'-P energy: -20.013 bonds (distance) P-C4' energy: -28.111 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -40.531 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -517.244750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.244750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.576191 (E_RNA) where: Base-Base interactions energy: -394.844 where: short stacking energy: -139.462 Base-Backbone interact. energy: 0.206 local terms energy: -124.980608 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -11.369 tors. eta vs tors. theta energy: -34.554 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.042 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -508.799513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.799513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.069409 (E_RNA) where: Base-Base interactions energy: -375.991 where: short stacking energy: -133.042 Base-Backbone interact. energy: -0.174 local terms energy: -135.400397 where: bonds (distance) C4'-P energy: -30.059 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -22.442 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -37.312 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.496 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -446.259382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.259382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.971732 (E_RNA) where: Base-Base interactions energy: -335.766 where: short stacking energy: -109.088 Base-Backbone interact. energy: 0.638 local terms energy: -114.461783 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -21.166 flat angles C4'-P-C4' energy: -26.823 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -26.422 Dist. restrs. and SS energy: 2.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.618 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -494.175586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.175586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.889958 (E_RNA) where: Base-Base interactions energy: -361.665 where: short stacking energy: -136.750 Base-Backbone interact. energy: -0.342 local terms energy: -134.882570 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -23.810 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -39.042 Dist. restrs. and SS energy: 2.714 (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: 2 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -448.545195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.545195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.076954 (E_RNA) where: Base-Base interactions energy: -333.181 where: short stacking energy: -113.384 Base-Backbone interact. energy: 2.651 local terms energy: -122.523056 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -27.754 flat angles P-C4'-P energy: -15.059 tors. eta vs tors. theta energy: -27.813 Dist. restrs. and SS energy: 3.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.976 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -601.721372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.721372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.961721 (E_RNA) where: Base-Base interactions energy: -431.271 where: short stacking energy: -163.748 Base-Backbone interact. energy: -0.253 local terms energy: -170.437163 where: bonds (distance) C4'-P energy: -29.925 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -37.144 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -49.193 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -561.226581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.226581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.800776 (E_RNA) where: Base-Base interactions energy: -416.998 where: short stacking energy: -155.177 Base-Backbone interact. energy: -1.146 local terms energy: -144.872736 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -42.782 Dist. restrs. and SS energy: 1.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -557.210160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.210160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.573018 (E_RNA) where: Base-Base interactions energy: -414.728 where: short stacking energy: -154.344 Base-Backbone interact. energy: 0.476 local terms energy: -144.861233 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -39.696 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.540 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -557.574776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.574776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.013709 (E_RNA) where: Base-Base interactions energy: -411.918 where: short stacking energy: -148.535 Base-Backbone interact. energy: 0.567 local terms energy: -147.131146 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -29.032 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -40.753 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -544.810626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.810626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.683474 (E_RNA) where: Base-Base interactions energy: -399.770 where: short stacking energy: -149.722 Base-Backbone interact. energy: 0.197 local terms energy: -146.110549 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -41.367 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: 6, replica: 10 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -519.872694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.872694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.826692 (E_RNA) where: Base-Base interactions energy: -374.440 where: short stacking energy: -132.458 Base-Backbone interact. energy: 0.147 local terms energy: -146.532988 where: bonds (distance) C4'-P energy: -28.283 bonds (distance) P-C4' energy: -31.147 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -37.201 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -503.612344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.612344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.204848 (E_RNA) where: Base-Base interactions energy: -368.595 where: short stacking energy: -138.481 Base-Backbone interact. energy: 2.068 local terms energy: -139.678020 where: bonds (distance) C4'-P energy: -25.938 bonds (distance) P-C4' energy: -27.593 flat angles C4'-P-C4' energy: -27.489 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -38.964 Dist. restrs. and SS energy: 2.593 (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: 3 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -496.385232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.385232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.106754 (E_RNA) where: Base-Base interactions energy: -373.136 where: short stacking energy: -139.267 Base-Backbone interact. energy: -0.832 local terms energy: -123.138896 where: bonds (distance) C4'-P energy: -16.099 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -22.174 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -38.694 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: 9, replica: 7 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -446.059989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.059989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.267346 (E_RNA) where: Base-Base interactions energy: -347.026 where: short stacking energy: -119.658 Base-Backbone interact. energy: -1.424 local terms energy: -101.432612 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -18.174 flat angles C4'-P-C4' energy: -16.765 flat angles P-C4'-P energy: -14.502 tors. eta vs tors. theta energy: -27.860 Dist. restrs. and SS energy: 2.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.615 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -451.229342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.229342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.798967 (E_RNA) where: Base-Base interactions energy: -335.048 where: short stacking energy: -118.173 Base-Backbone interact. energy: 8.684 local terms energy: -128.487725 where: bonds (distance) C4'-P energy: -30.721 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -24.633 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -29.922 Dist. restrs. and SS energy: 2.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.052 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -594.426759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.426759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.488427 (E_RNA) where: Base-Base interactions energy: -440.215 where: short stacking energy: -164.481 Base-Backbone interact. energy: -0.006 local terms energy: -154.267955 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -48.534 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: 1 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -565.811196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.811196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.238559 (E_RNA) where: Base-Base interactions energy: -420.150 where: short stacking energy: -154.497 Base-Backbone interact. energy: 0.246 local terms energy: -146.701628 where: bonds (distance) C4'-P energy: -19.503 bonds (distance) P-C4' energy: -31.236 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -40.337 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -556.924048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.924048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.078701 (E_RNA) where: Base-Base interactions energy: -414.308 where: short stacking energy: -152.627 Base-Backbone interact. energy: 4.643 local terms energy: -147.414348 where: bonds (distance) C4'-P energy: -29.006 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -40.068 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: 9 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -559.492842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.492842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.908550 (E_RNA) where: Base-Base interactions energy: -407.045 where: short stacking energy: -146.637 Base-Backbone interact. energy: 0.120 local terms energy: -154.223216 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -43.632 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.240 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -530.211363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.211363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.749757 (E_RNA) where: Base-Base interactions energy: -393.982 where: short stacking energy: -139.832 Base-Backbone interact. energy: -0.777 local terms energy: -136.143733 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -24.957 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: -40.039 Dist. restrs. and SS energy: 0.538 (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: 6 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -526.564895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.564895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.059163 (E_RNA) where: Base-Base interactions energy: -391.073 where: short stacking energy: -138.490 Base-Backbone interact. energy: -0.324 local terms energy: -135.662053 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -26.528 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -38.790 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -509.612432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.612432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.397291 (E_RNA) where: Base-Base interactions energy: -383.058 where: short stacking energy: -140.206 Base-Backbone interact. energy: -0.250 local terms energy: -128.162675 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -29.014 flat angles C4'-P-C4' energy: -24.029 flat angles P-C4'-P energy: -14.095 tors. eta vs tors. theta energy: -36.331 Dist. restrs. and SS energy: 1.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -500.218597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.218597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.242219 (E_RNA) where: Base-Base interactions energy: -367.987 where: short stacking energy: -135.663 Base-Backbone interact. energy: -0.063 local terms energy: -136.191888 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -27.594 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -36.415 Dist. restrs. and SS energy: 4.024 (S_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: 160 Temperature: 1.300000 Total energy: -460.388438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.388438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.123308 (E_RNA) where: Base-Base interactions energy: -352.081 where: short stacking energy: -119.124 Base-Backbone interact. energy: 1.905 local terms energy: -117.500116 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -22.728 flat angles C4'-P-C4' energy: -21.390 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -28.010 Dist. restrs. and SS energy: 4.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.553 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -458.500640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.500640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.547980 (E_RNA) where: Base-Base interactions energy: -339.943 where: short stacking energy: -122.287 Base-Backbone interact. energy: 6.424 local terms energy: -128.028908 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -23.474 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -26.812 Dist. restrs. and SS energy: 3.047 (S_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: 161 Temperature: 0.900000 Total energy: -597.236924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.236924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.375456 (E_RNA) where: Base-Base interactions energy: -438.141 where: short stacking energy: -160.048 Base-Backbone interact. energy: -0.291 local terms energy: -158.943073 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -25.976 tors. eta vs tors. theta energy: -49.593 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: 1 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -573.004632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.004632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.040114 (E_RNA) where: Base-Base interactions energy: -421.980 where: short stacking energy: -154.272 Base-Backbone interact. energy: 0.748 local terms energy: -152.808540 where: bonds (distance) C4'-P energy: -31.037 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -41.354 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -554.517235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.517235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.949985 (E_RNA) where: Base-Base interactions energy: -412.841 where: short stacking energy: -149.043 Base-Backbone interact. energy: -0.658 local terms energy: -141.451220 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -20.772 flat angles C4'-P-C4' energy: -34.084 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -43.330 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: 9 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -556.702019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.702019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.174886 (E_RNA) where: Base-Base interactions energy: -413.037 where: short stacking energy: -148.515 Base-Backbone interact. energy: 6.007 local terms energy: -151.493858 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -28.504 flat angles C4'-P-C4' energy: -34.603 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -43.993 Dist. restrs. and SS energy: 1.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -539.837428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.837428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.161854 (E_RNA) where: Base-Base interactions energy: -406.857 where: short stacking energy: -154.149 Base-Backbone interact. energy: -0.038 local terms energy: -136.502524 where: bonds (distance) C4'-P energy: -23.546 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -16.868 tors. eta vs tors. theta energy: -42.180 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.236 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -533.548582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.548582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.236307 (E_RNA) where: Base-Base interactions energy: -400.179 where: short stacking energy: -146.117 Base-Backbone interact. energy: -0.640 local terms energy: -133.417127 where: bonds (distance) C4'-P energy: -20.584 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -37.706 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -496.622851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.622851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.886978 (E_RNA) where: Base-Base interactions energy: -368.473 where: short stacking energy: -129.618 Base-Backbone interact. energy: -0.019 local terms energy: -129.395008 where: bonds (distance) C4'-P energy: -24.080 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -22.336 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -33.529 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: 3 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -502.537947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.537947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.169453 (E_RNA) where: Base-Base interactions energy: -385.812 where: short stacking energy: -141.904 Base-Backbone interact. energy: 2.132 local terms energy: -120.489326 where: bonds (distance) C4'-P energy: -18.586 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -25.764 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -36.776 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: 9, replica: 7 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -438.028994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.028994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.319502 (E_RNA) where: Base-Base interactions energy: -329.426 where: short stacking energy: -119.102 Base-Backbone interact. energy: -0.311 local terms energy: -115.170224 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -26.007 flat angles P-C4'-P energy: -15.584 tors. eta vs tors. theta energy: -27.458 Dist. restrs. and SS energy: 5.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.588 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -450.190637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.190637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.189040 (E_RNA) where: Base-Base interactions energy: -339.011 where: short stacking energy: -110.558 Base-Backbone interact. energy: 1.179 local terms energy: -113.357318 where: bonds (distance) C4'-P energy: -22.010 bonds (distance) P-C4' energy: -21.729 flat angles C4'-P-C4' energy: -24.717 flat angles P-C4'-P energy: -15.758 tors. eta vs tors. theta energy: -29.143 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: 1, replica: 8 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -594.436860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.436860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.520773 (E_RNA) where: Base-Base interactions energy: -430.101 where: short stacking energy: -164.051 Base-Backbone interact. energy: -0.000 local terms energy: -164.419801 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -30.633 flat angles C4'-P-C4' energy: -33.356 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -50.283 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -553.181501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.181501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.501446 (E_RNA) where: Base-Base interactions energy: -412.969 where: short stacking energy: -147.312 Base-Backbone interact. energy: -0.845 local terms energy: -140.179279 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -21.534 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -40.402 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -562.020524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.020524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.660875 (E_RNA) where: Base-Base interactions energy: -408.066 where: short stacking energy: -146.153 Base-Backbone interact. energy: -0.166 local terms energy: -154.429065 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -27.334 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -42.395 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: 4, replica: 9 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -546.859215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.859215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.737886 (E_RNA) where: Base-Base interactions energy: -395.059 where: short stacking energy: -149.857 Base-Backbone interact. energy: -0.428 local terms energy: -152.250292 where: bonds (distance) C4'-P energy: -23.707 bonds (distance) P-C4' energy: -30.595 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -43.422 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -542.824185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.824185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.157654 (E_RNA) where: Base-Base interactions energy: -409.764 where: short stacking energy: -146.837 Base-Backbone interact. energy: -0.965 local terms energy: -132.429353 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -22.336 flat angles C4'-P-C4' energy: -24.724 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -41.603 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -528.821373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.821373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.341172 (E_RNA) where: Base-Base interactions energy: -392.747 where: short stacking energy: -144.335 Base-Backbone interact. energy: -1.209 local terms energy: -135.384643 where: bonds (distance) C4'-P energy: -20.469 bonds (distance) P-C4' energy: -30.500 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -38.114 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -513.184857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.184857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.633403 (E_RNA) where: Base-Base interactions energy: -381.696 where: short stacking energy: -138.544 Base-Backbone interact. energy: 0.562 local terms energy: -133.499002 where: bonds (distance) C4'-P energy: -26.295 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -23.039 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -39.897 Dist. restrs. and SS energy: 1.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -486.550909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.550909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.045418 (E_RNA) where: Base-Base interactions energy: -371.308 where: short stacking energy: -141.045 Base-Backbone interact. energy: -0.390 local terms energy: -117.347863 where: bonds (distance) C4'-P energy: -15.344 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -22.013 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -36.927 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: 2 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -445.496869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.496869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.270104 (E_RNA) where: Base-Base interactions energy: -341.994 where: short stacking energy: -119.891 Base-Backbone interact. energy: -0.041 local terms energy: -107.235703 where: bonds (distance) C4'-P energy: -18.837 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -20.676 flat angles P-C4'-P energy: -11.228 tors. eta vs tors. theta energy: -29.272 Dist. restrs. and SS energy: 3.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -435.987369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.987369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.860507 (E_RNA) where: Base-Base interactions energy: -327.616 where: short stacking energy: -115.362 Base-Backbone interact. energy: -0.761 local terms energy: -110.696783 where: bonds (distance) C4'-P energy: -23.550 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -21.672 flat angles P-C4'-P energy: -10.882 tors. eta vs tors. theta energy: -26.596 Dist. restrs. and SS energy: 2.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -607.377661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.377661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.422481 (E_RNA) where: Base-Base interactions energy: -442.115 where: short stacking energy: -165.796 Base-Backbone interact. energy: -0.000 local terms energy: -165.306920 where: bonds (distance) C4'-P energy: -28.811 bonds (distance) P-C4' energy: -31.605 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -50.479 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -572.037242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.037242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.492178 (E_RNA) where: Base-Base interactions energy: -425.222 where: short stacking energy: -158.795 Base-Backbone interact. energy: 2.005 local terms energy: -149.275300 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -42.486 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -551.056543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.056543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.664917 (E_RNA) where: Base-Base interactions energy: -405.969 where: short stacking energy: -146.204 Base-Backbone interact. energy: 1.337 local terms energy: -147.033271 where: bonds (distance) C4'-P energy: -29.658 bonds (distance) P-C4' energy: -30.602 flat angles C4'-P-C4' energy: -28.006 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -38.350 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: 4, replica: 6 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -544.018588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.018588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.399693 (E_RNA) where: Base-Base interactions energy: -412.398 where: short stacking energy: -152.095 Base-Backbone interact. energy: -0.350 local terms energy: -131.652272 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -22.905 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: -39.151 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: 9 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -551.514365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.514365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.134958 (E_RNA) where: Base-Base interactions energy: -406.600 where: short stacking energy: -151.764 Base-Backbone interact. energy: -0.434 local terms energy: -145.100550 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -39.165 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -534.489872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.489872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.120896 (E_RNA) where: Base-Base interactions energy: -404.694 where: short stacking energy: -145.883 Base-Backbone interact. energy: -0.189 local terms energy: -131.363197 where: bonds (distance) C4'-P energy: -17.451 bonds (distance) P-C4' energy: -26.862 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -38.403 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.125 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -518.835503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.835503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.500871 (E_RNA) where: Base-Base interactions energy: -387.237 where: short stacking energy: -137.548 Base-Backbone interact. energy: -0.774 local terms energy: -131.489996 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -31.460 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: 8, replica: 5 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -490.557741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.557741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.798268 (E_RNA) where: Base-Base interactions energy: -362.032 where: short stacking energy: -125.561 Base-Backbone interact. energy: -0.662 local terms energy: -130.105166 where: bonds (distance) C4'-P energy: -18.509 bonds (distance) P-C4' energy: -31.378 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -17.289 tors. eta vs tors. theta energy: -35.581 Dist. restrs. and SS energy: 2.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -462.433494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.433494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.727166 (E_RNA) where: Base-Base interactions energy: -347.509 where: short stacking energy: -128.491 Base-Backbone interact. energy: -1.383 local terms energy: -117.990934 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -20.333 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -27.876 Dist. restrs. and SS energy: 4.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -422.874178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.874178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.448592 (E_RNA) where: Base-Base interactions energy: -331.075 where: short stacking energy: -111.325 Base-Backbone interact. energy: 0.135 local terms energy: -96.241311 where: bonds (distance) C4'-P energy: -12.316 bonds (distance) P-C4' energy: -22.448 flat angles C4'-P-C4' energy: -20.888 flat angles P-C4'-P energy: -15.474 tors. eta vs tors. theta energy: -25.115 Dist. restrs. and SS energy: 2.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.732 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -571.814266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.814266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.172758 (E_RNA) where: Base-Base interactions energy: -418.872 where: short stacking energy: -156.549 Base-Backbone interact. energy: 0.508 local terms energy: -153.808164 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -41.772 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -595.405844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.405844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.825109 (E_RNA) where: Base-Base interactions energy: -434.114 where: short stacking energy: -169.213 Base-Backbone interact. energy: -0.001 local terms energy: -161.709982 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -34.074 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -51.811 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -555.968703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.968703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.496237 (E_RNA) where: Base-Base interactions energy: -413.108 where: short stacking energy: -152.483 Base-Backbone interact. energy: -1.532 local terms energy: -142.856311 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -40.214 Dist. restrs. and SS energy: 1.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -559.313931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.313931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.675713 (E_RNA) where: Base-Base interactions energy: -420.891 where: short stacking energy: -156.110 Base-Backbone interact. energy: -0.347 local terms energy: -138.437401 where: bonds (distance) C4'-P energy: -27.963 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -22.467 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -39.978 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: 10 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -538.391960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.391960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.816457 (E_RNA) where: Base-Base interactions energy: -405.136 where: short stacking energy: -146.235 Base-Backbone interact. energy: -0.554 local terms energy: -133.126734 where: bonds (distance) C4'-P energy: -9.340 bonds (distance) P-C4' energy: -30.503 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -40.622 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -536.828510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.828510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.701851 (E_RNA) where: Base-Base interactions energy: -394.088 where: short stacking energy: -150.312 Base-Backbone interact. energy: -2.373 local terms energy: -141.240719 where: bonds (distance) C4'-P energy: -29.695 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -41.296 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -511.028479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.028479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.279142 (E_RNA) where: Base-Base interactions energy: -381.766 where: short stacking energy: -135.101 Base-Backbone interact. energy: 1.599 local terms energy: -133.111988 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -35.735 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: 8, replica: 3 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -507.576029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.576029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.260791 (E_RNA) where: Base-Base interactions energy: -382.809 where: short stacking energy: -142.219 Base-Backbone interact. energy: 0.637 local terms energy: -126.816537 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -23.769 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -38.490 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.727 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -455.846157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.846157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.788005 (E_RNA) where: Base-Base interactions energy: -343.280 where: short stacking energy: -123.482 Base-Backbone interact. energy: 0.372 local terms energy: -116.318648 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -26.045 flat angles P-C4'-P energy: -12.329 tors. eta vs tors. theta energy: -26.949 Dist. restrs. and SS energy: 2.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -443.042154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.042154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.207808 (E_RNA) where: Base-Base interactions energy: -347.234 where: short stacking energy: -114.964 Base-Backbone interact. energy: 0.088 local terms energy: -100.590979 where: bonds (distance) C4'-P energy: -16.614 bonds (distance) P-C4' energy: -18.596 flat angles C4'-P-C4' energy: -23.751 flat angles P-C4'-P energy: -15.636 tors. eta vs tors. theta energy: -25.995 Dist. restrs. and SS energy: 4.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -572.084235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.084235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.517907 (E_RNA) where: Base-Base interactions energy: -418.284 where: short stacking energy: -151.526 Base-Backbone interact. energy: 0.290 local terms energy: -154.653496 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -32.212 flat angles C4'-P-C4' energy: -33.959 flat angles P-C4'-P energy: -17.973 tors. eta vs tors. theta energy: -43.760 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -594.572845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.572845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.791953 (E_RNA) where: Base-Base interactions energy: -432.013 where: short stacking energy: -171.144 Base-Backbone interact. energy: -0.163 local terms energy: -162.615463 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -50.447 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: 1 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -550.289795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.289795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.168009 (E_RNA) where: Base-Base interactions energy: -403.590 where: short stacking energy: -150.867 Base-Backbone interact. energy: -0.946 local terms energy: -147.631667 where: bonds (distance) C4'-P energy: -29.098 bonds (distance) P-C4' energy: -21.602 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -43.323 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: 4, replica: 10 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -560.793806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.793806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.113733 (E_RNA) where: Base-Base interactions energy: -417.972 where: short stacking energy: -151.043 Base-Backbone interact. energy: -0.652 local terms energy: -142.690453 where: bonds (distance) C4'-P energy: -17.718 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -41.102 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -551.622162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.622162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.201927 (E_RNA) where: Base-Base interactions energy: -407.752 where: short stacking energy: -148.429 Base-Backbone interact. energy: 1.642 local terms energy: -146.091072 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -43.941 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -536.704853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.704853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.960253 (E_RNA) where: Base-Base interactions energy: -392.661 where: short stacking energy: -146.860 Base-Backbone interact. energy: -0.359 local terms energy: -145.765972 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -23.975 flat angles C4'-P-C4' energy: -34.342 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -38.602 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.826 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -502.223998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.223998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.207125 (E_RNA) where: Base-Base interactions energy: -373.044 where: short stacking energy: -128.097 Base-Backbone interact. energy: -0.157 local terms energy: -132.006208 where: bonds (distance) C4'-P energy: -22.257 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -27.628 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -35.850 Dist. restrs. and SS energy: 2.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -448.775885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.775885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.433376 (E_RNA) where: Base-Base interactions energy: -342.416 where: short stacking energy: -122.003 Base-Backbone interact. energy: 3.685 local terms energy: -117.706054 where: bonds (distance) C4'-P energy: -23.392 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -21.368 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -28.689 Dist. restrs. and SS energy: 7.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -474.352043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.352043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.271665 (E_RNA) where: Base-Base interactions energy: -348.480 where: short stacking energy: -128.561 Base-Backbone interact. energy: 0.019 local terms energy: -128.135929 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -24.111 flat angles C4'-P-C4' energy: -24.770 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -32.790 Dist. restrs. and SS energy: 1.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -445.458290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.458290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.618838 (E_RNA) where: Base-Base interactions energy: -339.650 where: short stacking energy: -109.961 Base-Backbone interact. energy: -0.335 local terms energy: -106.806070 where: bonds (distance) C4'-P energy: -16.354 bonds (distance) P-C4' energy: -23.054 flat angles C4'-P-C4' energy: -23.243 flat angles P-C4'-P energy: -14.794 tors. eta vs tors. theta energy: -29.361 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -597.804907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.804907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.030923 (E_RNA) where: Base-Base interactions energy: -431.742 where: short stacking energy: -167.778 Base-Backbone interact. energy: -0.003 local terms energy: -166.285543 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -35.091 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -51.628 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: 166 Temperature: 0.950000 Total energy: -561.897589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.897589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.395377 (E_RNA) where: Base-Base interactions energy: -413.884 where: short stacking energy: -155.632 Base-Backbone interact. energy: -0.682 local terms energy: -147.829636 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -27.237 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -38.842 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: 3, replica: 10 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -552.391959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.391959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.045031 (E_RNA) where: Base-Base interactions energy: -410.185 where: short stacking energy: -148.623 Base-Backbone interact. energy: 0.483 local terms energy: -143.343068 where: bonds (distance) C4'-P energy: -28.943 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -40.321 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -553.574685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.574685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.045936 (E_RNA) where: Base-Base interactions energy: -415.586 where: short stacking energy: -147.218 Base-Backbone interact. energy: 0.828 local terms energy: -139.287240 where: bonds (distance) C4'-P energy: -18.665 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -37.636 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: 9 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -538.550778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.550778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.023267 (E_RNA) where: Base-Base interactions energy: -396.604 where: short stacking energy: -144.142 Base-Backbone interact. energy: 0.963 local terms energy: -143.752754 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -21.402 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -42.608 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -538.030068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.030068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.336315 (E_RNA) where: Base-Base interactions energy: -390.278 where: short stacking energy: -143.095 Base-Backbone interact. energy: -2.203 local terms energy: -147.855143 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -42.759 Dist. restrs. and SS energy: 2.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -510.451899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.451899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.100449 (E_RNA) where: Base-Base interactions energy: -392.567 where: short stacking energy: -131.438 Base-Backbone interact. energy: 1.250 local terms energy: -119.782908 where: bonds (distance) C4'-P energy: -15.797 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -26.023 flat angles P-C4'-P energy: -14.542 tors. eta vs tors. theta energy: -34.313 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: 8, replica: 7 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -452.156169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.156169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.459930 (E_RNA) where: Base-Base interactions energy: -342.739 where: short stacking energy: -108.829 Base-Backbone interact. energy: 4.427 local terms energy: -116.147796 where: bonds (distance) C4'-P energy: -27.056 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -19.751 flat angles P-C4'-P energy: -16.238 tors. eta vs tors. theta energy: -25.699 Dist. restrs. and SS energy: 2.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -453.046202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.046202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.595858 (E_RNA) where: Base-Base interactions energy: -332.868 where: short stacking energy: -117.141 Base-Backbone interact. energy: 0.322 local terms energy: -123.049556 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -16.019 tors. eta vs tors. theta energy: -29.446 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: 10, replica: 3 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -472.403520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.403520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.798226 (E_RNA) where: Base-Base interactions energy: -351.195 where: short stacking energy: -122.433 Base-Backbone interact. energy: 1.428 local terms energy: -128.866146 where: bonds (distance) C4'-P energy: -18.472 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -22.872 flat angles P-C4'-P energy: -19.567 tors. eta vs tors. theta energy: -38.630 Dist. restrs. and SS energy: 5.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.835 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -599.385919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.385919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.655000 (E_RNA) where: Base-Base interactions energy: -436.298 where: short stacking energy: -168.363 Base-Backbone interact. energy: -0.000 local terms energy: -163.356807 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -34.035 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -51.132 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -571.187641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.187641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.730267 (E_RNA) where: Base-Base interactions energy: -421.267 where: short stacking energy: -153.527 Base-Backbone interact. energy: -0.065 local terms energy: -150.727957 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -25.767 tors. eta vs tors. theta energy: -40.936 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -571.260423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.260423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.804424 (E_RNA) where: Base-Base interactions energy: -417.878 where: short stacking energy: -157.297 Base-Backbone interact. energy: -0.269 local terms energy: -154.835076 where: bonds (distance) C4'-P energy: -28.755 bonds (distance) P-C4' energy: -29.699 flat angles C4'-P-C4' energy: -32.683 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -41.346 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.178 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -549.593010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.593010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.180600 (E_RNA) where: Base-Base interactions energy: -410.363 where: short stacking energy: -147.806 Base-Backbone interact. energy: -0.589 local terms energy: -139.228940 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -40.179 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: 5, replica: 9 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -548.744668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.744668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.261163 (E_RNA) where: Base-Base interactions energy: -407.708 where: short stacking energy: -146.682 Base-Backbone interact. energy: -0.696 local terms energy: -141.318488 where: bonds (distance) C4'-P energy: -21.000 bonds (distance) P-C4' energy: -29.351 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -39.134 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -508.389414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.389414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.082773 (E_RNA) where: Base-Base interactions energy: -388.925 where: short stacking energy: -132.089 Base-Backbone interact. energy: -0.176 local terms energy: -119.982326 where: bonds (distance) C4'-P energy: -9.572 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -36.439 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -533.606599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.606599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.790977 (E_RNA) where: Base-Base interactions energy: -393.058 where: short stacking energy: -142.607 Base-Backbone interact. energy: -0.476 local terms energy: -140.256836 where: bonds (distance) C4'-P energy: -25.044 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -26.925 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -39.439 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: 8, replica: 2 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -471.697895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.697895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.842217 (E_RNA) where: Base-Base interactions energy: -349.315 where: short stacking energy: -121.469 Base-Backbone interact. energy: -0.421 local terms energy: -125.106222 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -24.848 flat angles P-C4'-P energy: -14.159 tors. eta vs tors. theta energy: -27.245 Dist. restrs. and SS energy: 3.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -431.529364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.529364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.724577 (E_RNA) where: Base-Base interactions energy: -323.033 where: short stacking energy: -111.472 Base-Backbone interact. energy: 2.672 local terms energy: -114.440346 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -20.579 flat angles C4'-P-C4' energy: -24.627 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -26.345 Dist. restrs. and SS energy: 3.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -497.559646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.559646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.372989 (E_RNA) where: Base-Base interactions energy: -377.021 where: short stacking energy: -135.136 Base-Backbone interact. energy: 0.625 local terms energy: -121.977617 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -16.125 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -34.748 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -609.568645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.568645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.595858 (E_RNA) where: Base-Base interactions energy: -443.412 where: short stacking energy: -166.963 Base-Backbone interact. energy: -0.000 local terms energy: -166.183025 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -35.495 flat angles P-C4'-P energy: -27.993 tors. eta vs tors. theta energy: -52.446 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -580.559922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.559922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.909834 (E_RNA) where: Base-Base interactions energy: -429.887 where: short stacking energy: -159.839 Base-Backbone interact. energy: 1.089 local terms energy: -152.112147 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -27.260 tors. eta vs tors. theta energy: -42.547 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: 4 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -554.697486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.697486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.575130 (E_RNA) where: Base-Base interactions energy: -407.777 where: short stacking energy: -152.566 Base-Backbone interact. energy: -0.313 local terms energy: -147.769359 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -28.789 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -42.683 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -546.076373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.076373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.137975 (E_RNA) where: Base-Base interactions energy: -407.221 where: short stacking energy: -145.822 Base-Backbone interact. energy: 0.636 local terms energy: -141.552493 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -26.724 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -42.329 Dist. restrs. and SS energy: 2.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -518.883911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.883911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.325781 (E_RNA) where: Base-Base interactions energy: -378.154 where: short stacking energy: -133.200 Base-Backbone interact. energy: -0.842 local terms energy: -144.329749 where: bonds (distance) C4'-P energy: -26.120 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -36.440 Dist. restrs. and SS energy: 4.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -544.997211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.997211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.463694 (E_RNA) where: Base-Base interactions energy: -399.960 where: short stacking energy: -149.061 Base-Backbone interact. energy: -0.196 local terms energy: -147.109444 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -31.665 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -40.351 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.802 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -549.052247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.052247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.938858 (E_RNA) where: Base-Base interactions energy: -414.138 where: short stacking energy: -147.479 Base-Backbone interact. energy: -0.583 local terms energy: -135.218271 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -40.438 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -455.466901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.466901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.454111 (E_RNA) where: Base-Base interactions energy: -337.662 where: short stacking energy: -113.613 Base-Backbone interact. energy: -0.224 local terms energy: -120.568449 where: bonds (distance) C4'-P energy: -21.802 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -25.512 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -28.098 Dist. restrs. and SS energy: 2.987 (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: 3 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -483.207625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.207625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.404239 (E_RNA) where: Base-Base interactions energy: -352.463 where: short stacking energy: -122.025 Base-Backbone interact. energy: 3.250 local terms energy: -138.219491 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -39.415 Dist. restrs. and SS energy: 4.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -425.251748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.251748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.455710 (E_RNA) where: Base-Base interactions energy: -323.086 where: short stacking energy: -107.646 Base-Backbone interact. energy: -2.091 local terms energy: -104.278608 where: bonds (distance) C4'-P energy: -22.738 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -17.482 flat angles P-C4'-P energy: -12.849 tors. eta vs tors. theta energy: -26.092 Dist. restrs. and SS energy: 4.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -611.992914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.992914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.060719 (E_RNA) where: Base-Base interactions energy: -447.027 where: short stacking energy: -164.904 Base-Backbone interact. energy: -0.001 local terms energy: -165.032758 where: bonds (distance) C4'-P energy: -26.845 bonds (distance) P-C4' energy: -29.641 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -26.022 tors. eta vs tors. theta energy: -50.041 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -573.579502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.579502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.162718 (E_RNA) where: Base-Base interactions energy: -414.802 where: short stacking energy: -150.998 Base-Backbone interact. energy: 0.460 local terms energy: -160.123255 where: bonds (distance) C4'-P energy: -26.577 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -36.093 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -45.088 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -555.143149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.143149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.054683 (E_RNA) where: Base-Base interactions energy: -406.764 where: short stacking energy: -154.575 Base-Backbone interact. energy: -0.035 local terms energy: -150.989871 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -41.822 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.735 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -539.274781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.274781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.835564 (E_RNA) where: Base-Base interactions energy: -402.074 where: short stacking energy: -144.536 Base-Backbone interact. energy: -0.449 local terms energy: -137.312683 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -28.804 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -17.837 tors. eta vs tors. theta energy: -37.283 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: 5, replica: 5 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -526.436556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.436556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.776170 (E_RNA) where: Base-Base interactions energy: -379.164 where: short stacking energy: -134.876 Base-Backbone interact. energy: -3.071 local terms energy: -148.017027 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -40.243 Dist. restrs. and SS energy: 3.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -537.253203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.253203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.320809 (E_RNA) where: Base-Base interactions energy: -398.617 where: short stacking energy: -140.391 Base-Backbone interact. energy: -0.515 local terms energy: -139.189005 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: -39.065 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -540.654255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.654255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.914966 (E_RNA) where: Base-Base interactions energy: -393.906 where: short stacking energy: -141.863 Base-Backbone interact. energy: 0.299 local terms energy: -149.258800 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -33.464 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -39.645 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.951 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -514.483750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.483750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.950468 (E_RNA) where: Base-Base interactions energy: -376.901 where: short stacking energy: -142.400 Base-Backbone interact. energy: 2.916 local terms energy: -142.028713 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -30.600 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -38.801 Dist. restrs. and SS energy: 1.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -442.671972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.671972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.812403 (E_RNA) where: Base-Base interactions energy: -340.326 where: short stacking energy: -118.377 Base-Backbone interact. energy: 1.161 local terms energy: -107.071036 where: bonds (distance) C4'-P energy: -12.848 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -21.235 flat angles P-C4'-P energy: -17.111 tors. eta vs tors. theta energy: -30.283 Dist. restrs. and SS energy: 2.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.423 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -416.814320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.814320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.553736 (E_RNA) where: Base-Base interactions energy: -304.407 where: short stacking energy: -110.700 Base-Backbone interact. energy: 0.171 local terms energy: -118.317037 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -21.938 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -17.499 tors. eta vs tors. theta energy: -29.195 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: 1, replica: 8 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -600.235299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.235299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.551628 (E_RNA) where: Base-Base interactions energy: -438.612 where: short stacking energy: -162.630 Base-Backbone interact. energy: -0.001 local terms energy: -161.938548 where: bonds (distance) C4'-P energy: -29.852 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -24.897 tors. eta vs tors. theta energy: -47.450 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: 10 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -567.686058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.686058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.060942 (E_RNA) where: Base-Base interactions energy: -421.645 where: short stacking energy: -146.218 Base-Backbone interact. energy: 4.238 local terms energy: -150.654086 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -41.483 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: 1 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -560.188990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.188990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.511195 (E_RNA) where: Base-Base interactions energy: -406.133 where: short stacking energy: -148.766 Base-Backbone interact. energy: 0.063 local terms energy: -154.441175 where: bonds (distance) C4'-P energy: -28.660 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -25.351 tors. eta vs tors. theta energy: -41.268 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -556.070578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.070578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.403733 (E_RNA) where: Base-Base interactions energy: -406.758 where: short stacking energy: -155.594 Base-Backbone interact. energy: -0.060 local terms energy: -150.471453 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -30.149 flat angles C4'-P-C4' energy: -34.839 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -43.637 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.886 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -543.608527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.608527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.271182 (E_RNA) where: Base-Base interactions energy: -413.603 where: short stacking energy: -149.697 Base-Backbone interact. energy: 0.836 local terms energy: -131.504903 where: bonds (distance) C4'-P energy: -21.376 bonds (distance) P-C4' energy: -20.960 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -36.681 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: 5 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -515.813960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.813960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.586536 (E_RNA) where: Base-Base interactions energy: -396.692 where: short stacking energy: -139.536 Base-Backbone interact. energy: 0.241 local terms energy: -120.135388 where: bonds (distance) C4'-P energy: -16.491 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -21.476 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -35.146 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -533.965269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.965269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.298341 (E_RNA) where: Base-Base interactions energy: -387.291 where: short stacking energy: -143.226 Base-Backbone interact. energy: 2.579 local terms energy: -149.586458 where: bonds (distance) C4'-P energy: -20.626 bonds (distance) P-C4' energy: -32.019 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -42.019 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: 8, replica: 3 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -506.591919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.591919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.896220 (E_RNA) where: Base-Base interactions energy: -389.717 where: short stacking energy: -141.165 Base-Backbone interact. energy: -0.099 local terms energy: -117.114127 where: bonds (distance) C4'-P energy: -17.971 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -27.559 flat angles P-C4'-P energy: -10.460 tors. eta vs tors. theta energy: -37.821 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -438.775822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.775822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.772491 (E_RNA) where: Base-Base interactions energy: -323.075 where: short stacking energy: -109.787 Base-Backbone interact. energy: 2.527 local terms energy: -123.347017 where: bonds (distance) C4'-P energy: -20.400 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -27.308 Dist. restrs. and SS energy: 3.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.123 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -403.225246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.225246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.313753 (E_RNA) where: Base-Base interactions energy: -296.750 where: short stacking energy: -102.348 Base-Backbone interact. energy: -0.553 local terms energy: -110.010785 where: bonds (distance) C4'-P energy: -17.954 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -22.847 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -28.242 Dist. restrs. and SS energy: 4.089 (S_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: 171 Temperature: 0.900000 Total energy: -603.978330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.978330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.193014 (E_RNA) where: Base-Base interactions energy: -443.631 where: short stacking energy: -170.386 Base-Backbone interact. energy: -0.001 local terms energy: -160.561158 where: bonds (distance) C4'-P energy: -29.714 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -26.163 tors. eta vs tors. theta energy: -49.029 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -563.428618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.428618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.848694 (E_RNA) where: Base-Base interactions energy: -421.510 where: short stacking energy: -147.366 Base-Backbone interact. energy: 0.534 local terms energy: -143.662376 where: bonds (distance) C4'-P energy: -29.584 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -38.285 Dist. restrs. and SS energy: 0.420 (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: 10 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -561.375857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.375857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.604275 (E_RNA) where: Base-Base interactions energy: -409.385 where: short stacking energy: -148.829 Base-Backbone interact. energy: 2.098 local terms energy: -154.317346 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -33.335 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -42.214 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: 171 Temperature: 1.050000 Total energy: -555.511684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.511684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.074481 (E_RNA) where: Base-Base interactions energy: -411.821 where: short stacking energy: -151.001 Base-Backbone interact. energy: -0.688 local terms energy: -143.565529 where: bonds (distance) C4'-P energy: -25.578 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -37.232 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -541.255253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.255253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.798569 (E_RNA) where: Base-Base interactions energy: -402.933 where: short stacking energy: -144.737 Base-Backbone interact. energy: -0.155 local terms energy: -138.710368 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -16.548 tors. eta vs tors. theta energy: -42.329 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -541.083541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.083541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.835949 (E_RNA) where: Base-Base interactions energy: -397.249 where: short stacking energy: -138.492 Base-Backbone interact. energy: -0.047 local terms energy: -144.539906 where: bonds (distance) C4'-P energy: -23.947 bonds (distance) P-C4' energy: -30.860 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -40.946 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -508.883382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.883382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.192135 (E_RNA) where: Base-Base interactions energy: -374.502 where: short stacking energy: -137.504 Base-Backbone interact. energy: 0.593 local terms energy: -138.651870 where: bonds (distance) C4'-P energy: -25.814 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -36.264 Dist. restrs. and SS energy: 2.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.369 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -442.967398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.967398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.689507 (E_RNA) where: Base-Base interactions energy: -318.061 where: short stacking energy: -113.549 Base-Backbone interact. energy: 1.580 local terms energy: -133.085838 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -27.614 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -30.971 Dist. restrs. and SS energy: 3.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.878 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -491.397048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.397048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.112696 (E_RNA) where: Base-Base interactions energy: -365.711 where: short stacking energy: -134.891 Base-Backbone interact. energy: -0.692 local terms energy: -128.643187 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -17.049 tors. eta vs tors. theta energy: -33.998 Dist. restrs. and SS energy: 2.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.934 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -409.574628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.574628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.833545 (E_RNA) where: Base-Base interactions energy: -307.604 where: short stacking energy: -98.763 Base-Backbone interact. energy: 0.157 local terms energy: -110.385855 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -25.792 flat angles P-C4'-P energy: -9.522 tors. eta vs tors. theta energy: -26.746 Dist. restrs. and SS energy: 8.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -601.265286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.265286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.442783 (E_RNA) where: Base-Base interactions energy: -438.662 where: short stacking energy: -162.350 Base-Backbone interact. energy: -0.001 local terms energy: -162.780156 where: bonds (distance) C4'-P energy: -32.188 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -50.056 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -560.449536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.449536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.485749 (E_RNA) where: Base-Base interactions energy: -410.378 where: short stacking energy: -154.221 Base-Backbone interact. energy: -1.631 local terms energy: -152.763735 where: bonds (distance) C4'-P energy: -24.954 bonds (distance) P-C4' energy: -30.337 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -42.699 Dist. restrs. and SS energy: 3.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.287 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -545.111925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.111925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.366638 (E_RNA) where: Base-Base interactions energy: -401.520 where: short stacking energy: -140.482 Base-Backbone interact. energy: 0.497 local terms energy: -144.343170 where: bonds (distance) C4'-P energy: -24.242 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -39.539 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: 6 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -551.615080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.615080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.890796 (E_RNA) where: Base-Base interactions energy: -404.060 where: short stacking energy: -144.411 Base-Backbone interact. energy: 2.662 local terms energy: -151.493275 where: bonds (distance) C4'-P energy: -30.919 bonds (distance) P-C4' energy: -28.869 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -42.510 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -535.616277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.616277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.579963 (E_RNA) where: Base-Base interactions energy: -398.408 where: short stacking energy: -140.444 Base-Backbone interact. energy: 1.059 local terms energy: -140.231383 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -35.993 Dist. restrs. and SS energy: 1.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -544.466838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.466838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.968691 (E_RNA) where: Base-Base interactions energy: -407.904 where: short stacking energy: -140.653 Base-Backbone interact. energy: 5.299 local terms energy: -142.364410 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -30.158 flat angles C4'-P-C4' energy: -24.729 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -37.971 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: 7, replica: 5 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -513.491720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.491720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.389887 (E_RNA) where: Base-Base interactions energy: -389.998 where: short stacking energy: -143.664 Base-Backbone interact. energy: 0.721 local terms energy: -125.112631 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -19.339 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -34.624 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -448.598999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.598999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.725843 (E_RNA) where: Base-Base interactions energy: -333.953 where: short stacking energy: -118.249 Base-Backbone interact. energy: -0.252 local terms energy: -117.631857 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -18.218 flat angles C4'-P-C4' energy: -22.687 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: -32.761 Dist. restrs. and SS energy: 3.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -506.518712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.518712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.410459 (E_RNA) where: Base-Base interactions energy: -388.135 where: short stacking energy: -141.249 Base-Backbone interact. energy: 1.909 local terms energy: -121.329861 where: bonds (distance) C4'-P energy: -15.138 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -26.258 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: -39.418 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -427.273110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.273110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.696483 (E_RNA) where: Base-Base interactions energy: -320.006 where: short stacking energy: -105.897 Base-Backbone interact. energy: 3.302 local terms energy: -113.992998 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -19.567 flat angles P-C4'-P energy: -12.585 tors. eta vs tors. theta energy: -27.834 Dist. restrs. and SS energy: 3.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -613.372235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.372235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.503862 (E_RNA) where: Base-Base interactions energy: -446.121 where: short stacking energy: -170.591 Base-Backbone interact. energy: -0.001 local terms energy: -167.382201 where: bonds (distance) C4'-P energy: -28.896 bonds (distance) P-C4' energy: -30.703 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -25.405 tors. eta vs tors. theta energy: -49.612 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: 10 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -560.603678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.603678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.968602 (E_RNA) where: Base-Base interactions energy: -412.922 where: short stacking energy: -150.816 Base-Backbone interact. energy: 3.098 local terms energy: -152.144895 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -28.550 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -43.540 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -560.394465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.394465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.931013 (E_RNA) where: Base-Base interactions energy: -424.914 where: short stacking energy: -150.130 Base-Backbone interact. energy: -0.453 local terms energy: -136.249624 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -20.732 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -40.761 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.685 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -556.524633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.524633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.945296 (E_RNA) where: Base-Base interactions energy: -413.490 where: short stacking energy: -149.954 Base-Backbone interact. energy: -0.305 local terms energy: -144.149552 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -30.864 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -17.082 tors. eta vs tors. theta energy: -42.033 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -530.410510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.410510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.079830 (E_RNA) where: Base-Base interactions energy: -396.949 where: short stacking energy: -144.367 Base-Backbone interact. energy: 0.602 local terms energy: -134.732741 where: bonds (distance) C4'-P energy: -20.792 bonds (distance) P-C4' energy: -30.241 flat angles C4'-P-C4' energy: -27.285 flat angles P-C4'-P energy: -15.710 tors. eta vs tors. theta energy: -40.704 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: 6, replica: 9 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -523.670943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.670943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.680464 (E_RNA) where: Base-Base interactions energy: -388.736 where: short stacking energy: -134.939 Base-Backbone interact. energy: -0.777 local terms energy: -135.167532 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -24.809 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -36.541 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -515.557303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.557303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.144330 (E_RNA) where: Base-Base interactions energy: -380.318 where: short stacking energy: -132.350 Base-Backbone interact. energy: 1.084 local terms energy: -138.623215 where: bonds (distance) C4'-P energy: -23.679 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -39.134 Dist. restrs. and SS energy: 1.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.713 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -495.768184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.768184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.340439 (E_RNA) where: Base-Base interactions energy: -378.493 where: short stacking energy: -133.628 Base-Backbone interact. energy: 4.330 local terms energy: -122.176912 where: bonds (distance) C4'-P energy: -17.547 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -14.668 tors. eta vs tors. theta energy: -35.275 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -407.475267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.475267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.911516 (E_RNA) where: Base-Base interactions energy: -299.982 where: short stacking energy: -110.315 Base-Backbone interact. energy: -0.752 local terms energy: -116.297108 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -11.893 tors. eta vs tors. theta energy: -25.867 Dist. restrs. and SS energy: 9.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -441.321342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.321342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.974723 (E_RNA) where: Base-Base interactions energy: -335.096 where: short stacking energy: -118.824 Base-Backbone interact. energy: -1.844 local terms energy: -110.034827 where: bonds (distance) C4'-P energy: -20.366 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -22.410 flat angles P-C4'-P energy: -17.048 tors. eta vs tors. theta energy: -26.479 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: 8 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -599.317351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.317351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.523532 (E_RNA) where: Base-Base interactions energy: -434.695 where: short stacking energy: -163.588 Base-Backbone interact. energy: -0.449 local terms energy: -164.379738 where: bonds (distance) C4'-P energy: -27.351 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -27.970 tors. eta vs tors. theta energy: -51.909 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -554.941642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.941642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.074898 (E_RNA) where: Base-Base interactions energy: -410.810 where: short stacking energy: -149.975 Base-Backbone interact. energy: 1.711 local terms energy: -146.975629 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -27.042 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -42.734 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -562.977470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.977470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.141282 (E_RNA) where: Base-Base interactions energy: -422.381 where: short stacking energy: -154.649 Base-Backbone interact. energy: 1.147 local terms energy: -142.754678 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -42.551 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.848 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -554.219477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.219477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.897322 (E_RNA) where: Base-Base interactions energy: -414.749 where: short stacking energy: -152.842 Base-Backbone interact. energy: -0.396 local terms energy: -139.752844 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -36.824 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -533.399421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.399421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.851022 (E_RNA) where: Base-Base interactions energy: -401.034 where: short stacking energy: -143.151 Base-Backbone interact. energy: 0.102 local terms energy: -134.918660 where: bonds (distance) C4'-P energy: -17.428 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -39.435 Dist. restrs. and SS energy: 2.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -535.163979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.163979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.593089 (E_RNA) where: Base-Base interactions energy: -399.376 where: short stacking energy: -147.788 Base-Backbone interact. energy: 2.630 local terms energy: -140.847316 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -30.791 flat angles C4'-P-C4' energy: -28.350 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -40.212 Dist. restrs. and SS energy: 2.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -508.477068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.477068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.117272 (E_RNA) where: Base-Base interactions energy: -380.149 where: short stacking energy: -135.945 Base-Backbone interact. energy: 1.913 local terms energy: -132.881403 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -24.994 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -37.289 Dist. restrs. and SS energy: 2.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -483.416392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.416392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.834713 (E_RNA) where: Base-Base interactions energy: -357.366 where: short stacking energy: -126.447 Base-Backbone interact. energy: -0.410 local terms energy: -129.058654 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -24.864 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -36.261 Dist. restrs. and SS energy: 3.418 (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: 7 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -441.898265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.898265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.399003 (E_RNA) where: Base-Base interactions energy: -320.296 where: short stacking energy: -115.766 Base-Backbone interact. energy: -0.698 local terms energy: -125.404341 where: bonds (distance) C4'-P energy: -30.055 bonds (distance) P-C4' energy: -32.241 flat angles C4'-P-C4' energy: -21.513 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -23.467 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: 2 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -398.415996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.415996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.351770 (E_RNA) where: Base-Base interactions energy: -301.299 where: short stacking energy: -107.615 Base-Backbone interact. energy: 1.998 local terms energy: -105.620630 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -18.336 flat angles C4'-P-C4' energy: -26.759 flat angles P-C4'-P energy: -9.681 tors. eta vs tors. theta energy: -28.316 Dist. restrs. and SS energy: 5.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.569 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -596.245413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.245413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.531010 (E_RNA) where: Base-Base interactions energy: -435.586 where: short stacking energy: -168.861 Base-Backbone interact. energy: -0.003 local terms energy: -160.942517 where: bonds (distance) C4'-P energy: -21.956 bonds (distance) P-C4' energy: -32.325 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -52.397 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: 1 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -567.992639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.992639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.232937 (E_RNA) where: Base-Base interactions energy: -427.318 where: short stacking energy: -150.024 Base-Backbone interact. energy: -0.647 local terms energy: -140.268273 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -38.377 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: 10 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -552.743950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.743950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.965107 (E_RNA) where: Base-Base interactions energy: -406.210 where: short stacking energy: -147.208 Base-Backbone interact. energy: -0.048 local terms energy: -146.707122 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -29.813 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -40.024 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -540.862141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.862141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.583864 (E_RNA) where: Base-Base interactions energy: -400.209 where: short stacking energy: -138.076 Base-Backbone interact. energy: 2.104 local terms energy: -143.478776 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -39.837 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: 5, replica: 4 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -548.580258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.580258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.012254 (E_RNA) where: Base-Base interactions energy: -403.273 where: short stacking energy: -140.982 Base-Backbone interact. energy: -1.369 local terms energy: -144.370491 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -34.139 flat angles P-C4'-P energy: -19.167 tors. eta vs tors. theta energy: -39.037 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: 6, replica: 9 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -538.035633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.035633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.686600 (E_RNA) where: Base-Base interactions energy: -398.396 where: short stacking energy: -142.525 Base-Backbone interact. energy: 1.588 local terms energy: -141.878821 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -17.808 tors. eta vs tors. theta energy: -42.276 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: 3 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -519.681415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.681415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.009725 (E_RNA) where: Base-Base interactions energy: -393.008 where: short stacking energy: -140.099 Base-Backbone interact. energy: -0.615 local terms energy: -126.387166 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -22.069 flat angles P-C4'-P energy: -15.067 tors. eta vs tors. theta energy: -37.192 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: 7 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -440.827103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.827103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.260155 (E_RNA) where: Base-Base interactions energy: -329.097 where: short stacking energy: -109.790 Base-Backbone interact. energy: -0.849 local terms energy: -113.313873 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -9.972 tors. eta vs tors. theta energy: -27.099 Dist. restrs. and SS energy: 2.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -495.232124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.232124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.809833 (E_RNA) where: Base-Base interactions energy: -364.540 where: short stacking energy: -129.499 Base-Backbone interact. energy: -0.084 local terms energy: -133.742444 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -36.772 Dist. restrs. and SS energy: 2.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -419.292689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.292689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.958619 (E_RNA) where: Base-Base interactions energy: -315.006 where: short stacking energy: -103.461 Base-Backbone interact. energy: -0.081 local terms energy: -115.991650 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -17.307 flat angles C4'-P-C4' energy: -24.661 flat angles P-C4'-P energy: -15.868 tors. eta vs tors. theta energy: -32.952 Dist. restrs. and SS energy: 8.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.120 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -609.267308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.267308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.350694 (E_RNA) where: Base-Base interactions energy: -439.337 where: short stacking energy: -164.600 Base-Backbone interact. energy: -0.000 local terms energy: -170.013214 where: bonds (distance) C4'-P energy: -31.423 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -34.983 flat angles P-C4'-P energy: -28.639 tors. eta vs tors. theta energy: -50.889 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: 2, replica: 1 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -577.891871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.891871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.664444 (E_RNA) where: Base-Base interactions energy: -433.010 where: short stacking energy: -157.631 Base-Backbone interact. energy: 5.429 local terms energy: -151.619803 where: bonds (distance) C4'-P energy: -30.219 bonds (distance) P-C4' energy: -22.325 flat angles C4'-P-C4' energy: -34.759 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -40.534 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -559.201347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.201347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.798034 (E_RNA) where: Base-Base interactions energy: -408.624 where: short stacking energy: -141.755 Base-Backbone interact. energy: -0.804 local terms energy: -150.370604 where: bonds (distance) C4'-P energy: -32.134 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -26.466 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -39.425 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: 4, replica: 10 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -548.957046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.957046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.698862 (E_RNA) where: Base-Base interactions energy: -403.332 where: short stacking energy: -150.136 Base-Backbone interact. energy: 0.539 local terms energy: -146.905176 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -31.238 flat angles C4'-P-C4' energy: -26.891 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -39.641 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -526.738476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.738476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.387024 (E_RNA) where: Base-Base interactions energy: -388.727 where: short stacking energy: -141.439 Base-Backbone interact. energy: -1.584 local terms energy: -137.076436 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: -37.916 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: 9 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -533.401188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.401188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.215046 (E_RNA) where: Base-Base interactions energy: -390.165 where: short stacking energy: -144.866 Base-Backbone interact. energy: 2.324 local terms energy: -146.373518 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -33.893 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -40.867 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: 7, replica: 3 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -525.303406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.303406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.177540 (E_RNA) where: Base-Base interactions energy: -386.508 where: short stacking energy: -141.078 Base-Backbone interact. energy: -0.513 local terms energy: -139.181193 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -32.171 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -38.436 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -463.331313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.331313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.447767 (E_RNA) where: Base-Base interactions energy: -351.481 where: short stacking energy: -117.592 Base-Backbone interact. energy: 0.620 local terms energy: -115.586639 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -18.294 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: -25.301 Dist. restrs. and SS energy: 3.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -475.827480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.827480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.706192 (E_RNA) where: Base-Base interactions energy: -356.684 where: short stacking energy: -124.962 Base-Backbone interact. energy: -1.270 local terms energy: -119.753157 where: bonds (distance) C4'-P energy: -26.915 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -14.208 tors. eta vs tors. theta energy: -34.149 Dist. restrs. and SS energy: 1.879 (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: 2 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -410.389959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.389959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.973098 (E_RNA) where: Base-Base interactions energy: -302.942 where: short stacking energy: -104.378 Base-Backbone interact. energy: 0.172 local terms energy: -119.980487 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -25.579 flat angles P-C4'-P energy: -15.706 tors. eta vs tors. theta energy: -24.372 Dist. restrs. and SS energy: 8.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.777 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -602.510630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.510630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.678339 (E_RNA) where: Base-Base interactions energy: -429.906 where: short stacking energy: -164.263 Base-Backbone interact. energy: -0.002 local terms energy: -172.770486 where: bonds (distance) C4'-P energy: -29.675 bonds (distance) P-C4' energy: -30.915 flat angles C4'-P-C4' energy: -35.129 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -52.730 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -575.674380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.674380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.059773 (E_RNA) where: Base-Base interactions energy: -426.592 where: short stacking energy: -152.485 Base-Backbone interact. energy: -0.488 local terms energy: -149.025224 where: bonds (distance) C4'-P energy: -24.267 bonds (distance) P-C4' energy: -30.714 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -37.404 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -559.660002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.660002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.891514 (E_RNA) where: Base-Base interactions energy: -410.783 where: short stacking energy: -146.589 Base-Backbone interact. energy: -0.648 local terms energy: -148.459848 where: bonds (distance) C4'-P energy: -27.412 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -33.948 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -40.223 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: 10 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -551.151523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.151523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.504090 (E_RNA) where: Base-Base interactions energy: -408.277 where: short stacking energy: -153.555 Base-Backbone interact. energy: 1.735 local terms energy: -145.962023 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -33.406 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -43.311 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -528.612378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.612378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.202127 (E_RNA) where: Base-Base interactions energy: -397.234 where: short stacking energy: -137.367 Base-Backbone interact. energy: -0.027 local terms energy: -132.941648 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -28.932 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -38.552 Dist. restrs. and SS energy: 1.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -548.797795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.797795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.386500 (E_RNA) where: Base-Base interactions energy: -405.349 where: short stacking energy: -144.823 Base-Backbone interact. energy: -0.501 local terms energy: -143.537110 where: bonds (distance) C4'-P energy: -18.983 bonds (distance) P-C4' energy: -34.783 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -38.073 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: 7, replica: 3 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -499.946347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.946347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.045919 (E_RNA) where: Base-Base interactions energy: -379.560 where: short stacking energy: -136.087 Base-Backbone interact. energy: 2.465 local terms energy: -123.950895 where: bonds (distance) C4'-P energy: -21.194 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -27.817 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -38.148 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -489.055785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.055785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.449714 (E_RNA) where: Base-Base interactions energy: -370.951 where: short stacking energy: -135.977 Base-Backbone interact. energy: -0.523 local terms energy: -121.746366 where: bonds (distance) C4'-P energy: -20.884 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -25.602 flat angles P-C4'-P energy: -16.357 tors. eta vs tors. theta energy: -35.656 Dist. restrs. and SS energy: 2.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.770 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -430.842344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.842344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.075611 (E_RNA) where: Base-Base interactions energy: -332.270 where: short stacking energy: -114.432 Base-Backbone interact. energy: -1.392 local terms energy: -102.414085 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -19.469 flat angles C4'-P-C4' energy: -25.145 flat angles P-C4'-P energy: -12.817 tors. eta vs tors. theta energy: -24.366 Dist. restrs. and SS energy: 5.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -384.021309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.021309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.193453 (E_RNA) where: Base-Base interactions energy: -269.963 where: short stacking energy: -97.397 Base-Backbone interact. energy: -0.188 local terms energy: -125.184440 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -29.777 flat angles C4'-P-C4' energy: -23.899 flat angles P-C4'-P energy: -15.089 tors. eta vs tors. theta energy: -27.805 Dist. restrs. and SS energy: 11.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -596.340214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.340214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.726933 (E_RNA) where: Base-Base interactions energy: -438.676 where: short stacking energy: -167.245 Base-Backbone interact. energy: -0.019 local terms energy: -158.031283 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -50.789 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: 6 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -562.968597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.968597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.736384 (E_RNA) where: Base-Base interactions energy: -418.701 where: short stacking energy: -150.920 Base-Backbone interact. energy: 3.968 local terms energy: -149.337664 where: bonds (distance) C4'-P energy: -27.503 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -38.220 Dist. restrs. and SS energy: 0.768 (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: 1 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -565.014092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.014092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.455559 (E_RNA) where: Base-Base interactions energy: -417.365 where: short stacking energy: -149.889 Base-Backbone interact. energy: -1.029 local terms energy: -147.207683 where: bonds (distance) C4'-P energy: -30.604 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -38.988 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -545.680860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.680860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.458394 (E_RNA) where: Base-Base interactions energy: -414.931 where: short stacking energy: -142.481 Base-Backbone interact. energy: -0.208 local terms energy: -131.319014 where: bonds (distance) C4'-P energy: -16.328 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -42.413 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -550.280645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.280645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.495732 (E_RNA) where: Base-Base interactions energy: -401.869 where: short stacking energy: -149.018 Base-Backbone interact. energy: -0.627 local terms energy: -150.999604 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -40.391 Dist. restrs. and SS energy: 3.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -550.034004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.034004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.812245 (E_RNA) where: Base-Base interactions energy: -409.375 where: short stacking energy: -143.864 Base-Backbone interact. energy: -0.293 local terms energy: -141.144263 where: bonds (distance) C4'-P energy: -24.577 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: -37.821 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -506.905830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.905830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.141684 (E_RNA) where: Base-Base interactions energy: -369.045 where: short stacking energy: -127.949 Base-Backbone interact. energy: -1.097 local terms energy: -137.999656 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -24.590 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -36.694 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: 8, replica: 5 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -486.527580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.527580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.182358 (E_RNA) where: Base-Base interactions energy: -363.441 where: short stacking energy: -128.864 Base-Backbone interact. energy: -0.406 local terms energy: -126.335393 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -19.031 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -36.203 Dist. restrs. and SS energy: 3.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -443.826501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.826501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.249852 (E_RNA) where: Base-Base interactions energy: -330.196 where: short stacking energy: -110.651 Base-Backbone interact. energy: -0.808 local terms energy: -117.245355 where: bonds (distance) C4'-P energy: -31.682 bonds (distance) P-C4' energy: -18.926 flat angles C4'-P-C4' energy: -25.792 flat angles P-C4'-P energy: -15.627 tors. eta vs tors. theta energy: -25.218 Dist. restrs. and SS energy: 4.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -399.326798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.326798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.356833 (E_RNA) where: Base-Base interactions energy: -299.375 where: short stacking energy: -115.303 Base-Backbone interact. energy: 0.086 local terms energy: -115.068299 where: bonds (distance) C4'-P energy: -20.200 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -26.905 flat angles P-C4'-P energy: -16.596 tors. eta vs tors. theta energy: -29.128 Dist. restrs. and SS energy: 15.030 (S_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: 179 Temperature: 0.900000 Total energy: -610.240317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.240317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.489078 (E_RNA) where: Base-Base interactions energy: -439.398 where: short stacking energy: -170.206 Base-Backbone interact. energy: -0.158 local terms energy: -170.933181 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -33.173 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -50.276 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -571.538173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.538173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.361210 (E_RNA) where: Base-Base interactions energy: -415.662 where: short stacking energy: -153.417 Base-Backbone interact. energy: -0.603 local terms energy: -157.155944 where: bonds (distance) C4'-P energy: -30.160 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -34.109 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: -38.901 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.060 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -563.847520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.847520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.230600 (E_RNA) where: Base-Base interactions energy: -417.355 where: short stacking energy: -153.073 Base-Backbone interact. energy: 1.214 local terms energy: -148.089954 where: bonds (distance) C4'-P energy: -30.650 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -39.258 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: 9 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -552.905269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.905269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.021954 (E_RNA) where: Base-Base interactions energy: -400.216 where: short stacking energy: -145.376 Base-Backbone interact. energy: -0.926 local terms energy: -152.879377 where: bonds (distance) C4'-P energy: -22.286 bonds (distance) P-C4' energy: -33.340 flat angles C4'-P-C4' energy: -34.582 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -40.192 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -550.535741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.535741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.083383 (E_RNA) where: Base-Base interactions energy: -401.194 where: short stacking energy: -147.807 Base-Backbone interact. energy: -0.701 local terms energy: -149.188166 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -34.235 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -41.027 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -527.863006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.863006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.243256 (E_RNA) where: Base-Base interactions energy: -387.331 where: short stacking energy: -142.284 Base-Backbone interact. energy: -0.664 local terms energy: -141.248375 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -37.560 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: 7, replica: 3 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -516.884906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.884906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.614549 (E_RNA) where: Base-Base interactions energy: -376.805 where: short stacking energy: -131.694 Base-Backbone interact. energy: -2.744 local terms energy: -138.662234 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -26.366 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -39.605 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -475.633720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.633720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.261305 (E_RNA) where: Base-Base interactions energy: -358.472 where: short stacking energy: -125.146 Base-Backbone interact. energy: 7.543 local terms energy: -128.332232 where: bonds (distance) C4'-P energy: -26.505 bonds (distance) P-C4' energy: -23.319 flat angles C4'-P-C4' energy: -22.575 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -32.699 Dist. restrs. and SS energy: 3.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -421.896128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.896128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.693189 (E_RNA) where: Base-Base interactions energy: -310.145 where: short stacking energy: -98.668 Base-Backbone interact. energy: -2.103 local terms energy: -113.445708 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -21.012 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -11.585 tors. eta vs tors. theta energy: -25.282 Dist. restrs. and SS energy: 3.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -437.620317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.620317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.481632 (E_RNA) where: Base-Base interactions energy: -314.284 where: short stacking energy: -115.289 Base-Backbone interact. energy: -0.712 local terms energy: -127.485867 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -26.750 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -33.313 Dist. restrs. and SS energy: 4.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -574.909363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.909363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.182999 (E_RNA) where: Base-Base interactions energy: -421.642 where: short stacking energy: -149.535 Base-Backbone interact. energy: -1.295 local terms energy: -153.692954 where: bonds (distance) C4'-P energy: -24.709 bonds (distance) P-C4' energy: -31.847 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -40.022 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.447 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -600.575325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.575325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.989052 (E_RNA) where: Base-Base interactions energy: -431.364 where: short stacking energy: -161.253 Base-Backbone interact. energy: -0.041 local terms energy: -169.584204 where: bonds (distance) C4'-P energy: -29.922 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -33.609 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -51.873 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: 6 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -556.914311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.914311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.069329 (E_RNA) where: Base-Base interactions energy: -412.883 where: short stacking energy: -145.615 Base-Backbone interact. energy: -1.237 local terms energy: -142.949645 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -37.082 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: 9 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -554.782996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.782996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.193855 (E_RNA) where: Base-Base interactions energy: -418.744 where: short stacking energy: -148.192 Base-Backbone interact. energy: -0.007 local terms energy: -136.443073 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -27.377 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -40.128 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -545.869580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.869580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.556781 (E_RNA) where: Base-Base interactions energy: -403.711 where: short stacking energy: -145.534 Base-Backbone interact. energy: 0.474 local terms energy: -143.319692 where: bonds (distance) C4'-P energy: -27.470 bonds (distance) P-C4' energy: -21.482 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -41.743 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -548.321979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.321979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.667540 (E_RNA) where: Base-Base interactions energy: -411.286 where: short stacking energy: -144.687 Base-Backbone interact. energy: 0.690 local terms energy: -138.071759 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -29.715 flat angles C4'-P-C4' energy: -26.124 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -37.533 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -508.163103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.163103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.249254 (E_RNA) where: Base-Base interactions energy: -379.559 where: short stacking energy: -139.611 Base-Backbone interact. energy: 0.084 local terms energy: -129.774419 where: bonds (distance) C4'-P energy: -17.976 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -27.192 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -36.691 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: 5 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -465.958421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.958421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.371532 (E_RNA) where: Base-Base interactions energy: -350.512 where: short stacking energy: -124.449 Base-Backbone interact. energy: -0.204 local terms energy: -122.947506 where: bonds (distance) C4'-P energy: -21.380 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -14.334 tors. eta vs tors. theta energy: -32.173 Dist. restrs. and SS energy: 7.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -505.730415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.730415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.201492 (E_RNA) where: Base-Base interactions energy: -388.700 where: short stacking energy: -141.709 Base-Backbone interact. energy: -0.017 local terms energy: -117.484727 where: bonds (distance) C4'-P energy: -17.323 bonds (distance) P-C4' energy: -20.927 flat angles C4'-P-C4' energy: -22.669 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -40.322 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -425.512043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.512043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.491894 (E_RNA) where: Base-Base interactions energy: -330.349 where: short stacking energy: -113.695 Base-Backbone interact. energy: 1.123 local terms energy: -100.266301 where: bonds (distance) C4'-P energy: -20.769 bonds (distance) P-C4' energy: -20.192 flat angles C4'-P-C4' energy: -15.751 flat angles P-C4'-P energy: -17.174 tors. eta vs tors. theta energy: -26.380 Dist. restrs. and SS energy: 3.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -575.975960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.975960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.452666 (E_RNA) where: Base-Base interactions energy: -424.862 where: short stacking energy: -150.899 Base-Backbone interact. energy: -0.494 local terms energy: -151.096668 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -27.394 tors. eta vs tors. theta energy: -40.571 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -560.840426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.840426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.043363 (E_RNA) where: Base-Base interactions energy: -425.219 where: short stacking energy: -155.321 Base-Backbone interact. energy: -1.220 local terms energy: -134.604281 where: bonds (distance) C4'-P energy: -15.095 bonds (distance) P-C4' energy: -29.415 flat angles C4'-P-C4' energy: -33.540 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: -39.040 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: 8 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -583.334507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.334507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.657214 (E_RNA) where: Base-Base interactions energy: -424.352 where: short stacking energy: -157.793 Base-Backbone interact. energy: -0.027 local terms energy: -159.277792 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -29.518 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -49.548 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: 9 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -559.281630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.281630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.679866 (E_RNA) where: Base-Base interactions energy: -412.422 where: short stacking energy: -149.268 Base-Backbone interact. energy: -0.392 local terms energy: -146.866403 where: bonds (distance) C4'-P energy: -18.654 bonds (distance) P-C4' energy: -32.442 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -38.175 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: 181 Temperature: 1.100000 Total energy: -531.847243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.847243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.172730 (E_RNA) where: Base-Base interactions energy: -404.305 where: short stacking energy: -148.590 Base-Backbone interact. energy: 0.451 local terms energy: -129.318167 where: bonds (distance) C4'-P energy: -16.344 bonds (distance) P-C4' energy: -23.893 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -40.532 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -532.283898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.283898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.104935 (E_RNA) where: Base-Base interactions energy: -400.974 where: short stacking energy: -141.559 Base-Backbone interact. energy: -1.081 local terms energy: -131.050486 where: bonds (distance) C4'-P energy: -19.134 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -27.731 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -39.282 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -515.287012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.287012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.491776 (E_RNA) where: Base-Base interactions energy: -379.519 where: short stacking energy: -136.781 Base-Backbone interact. energy: 0.419 local terms energy: -137.461912 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -15.513 tors. eta vs tors. theta energy: -39.451 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -509.651745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.651745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.045101 (E_RNA) where: Base-Base interactions energy: -378.500 where: short stacking energy: -141.528 Base-Backbone interact. energy: -0.027 local terms energy: -132.518653 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -26.531 flat angles C4'-P-C4' energy: -24.822 flat angles P-C4'-P energy: -15.606 tors. eta vs tors. theta energy: -43.381 Dist. restrs. and SS energy: 1.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -466.619168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.619168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.384366 (E_RNA) where: Base-Base interactions energy: -353.683 where: short stacking energy: -118.624 Base-Backbone interact. energy: 6.114 local terms energy: -119.816179 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -20.647 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -15.584 tors. eta vs tors. theta energy: -32.366 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -433.228201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.228201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.217984 (E_RNA) where: Base-Base interactions energy: -325.714 where: short stacking energy: -116.999 Base-Backbone interact. energy: 3.137 local terms energy: -115.640764 where: bonds (distance) C4'-P energy: -26.174 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -16.976 tors. eta vs tors. theta energy: -24.429 Dist. restrs. and SS energy: 4.990 (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: 6 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -557.293931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.293931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.714442 (E_RNA) where: Base-Base interactions energy: -412.942 where: short stacking energy: -142.695 Base-Backbone interact. energy: 0.461 local terms energy: -145.233687 where: bonds (distance) C4'-P energy: -29.836 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -36.083 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: 1 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -572.026022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.026022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.639290 (E_RNA) where: Base-Base interactions energy: -420.406 where: short stacking energy: -153.441 Base-Backbone interact. energy: -0.681 local terms energy: -154.560046 where: bonds (distance) C4'-P energy: -28.906 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -26.154 tors. eta vs tors. theta energy: -41.033 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.007 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -555.896048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.896048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.141923 (E_RNA) where: Base-Base interactions energy: -414.519 where: short stacking energy: -142.474 Base-Backbone interact. energy: -0.259 local terms energy: -141.363660 where: bonds (distance) C4'-P energy: -30.109 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -37.281 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: 8 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -580.227760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.227760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.436994 (E_RNA) where: Base-Base interactions energy: -421.776 where: short stacking energy: -158.083 Base-Backbone interact. energy: -0.242 local terms energy: -158.419462 where: bonds (distance) C4'-P energy: -24.170 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -26.469 tors. eta vs tors. theta energy: -48.179 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: 10 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -532.485105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.485105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.673119 (E_RNA) where: Base-Base interactions energy: -399.597 where: short stacking energy: -147.109 Base-Backbone interact. energy: -0.290 local terms energy: -133.786245 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -14.160 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -25.706 tors. eta vs tors. theta energy: -43.141 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -526.456002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.456002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.219811 (E_RNA) where: Base-Base interactions energy: -398.857 where: short stacking energy: -146.777 Base-Backbone interact. energy: 2.814 local terms energy: -131.176093 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -20.274 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -37.732 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -520.448292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.448292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.791963 (E_RNA) where: Base-Base interactions energy: -390.784 where: short stacking energy: -142.385 Base-Backbone interact. energy: 2.494 local terms energy: -132.502806 where: bonds (distance) C4'-P energy: -19.448 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -39.609 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -502.636784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.636784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.360132 (E_RNA) where: Base-Base interactions energy: -388.748 where: short stacking energy: -134.938 Base-Backbone interact. energy: -0.486 local terms energy: -114.126139 where: bonds (distance) C4'-P energy: -14.486 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -26.375 flat angles P-C4'-P energy: -15.474 tors. eta vs tors. theta energy: -36.030 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -434.723058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.723058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.702562 (E_RNA) where: Base-Base interactions energy: -331.009 where: short stacking energy: -119.237 Base-Backbone interact. energy: 0.450 local terms energy: -107.143589 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -24.477 flat angles P-C4'-P energy: -7.608 tors. eta vs tors. theta energy: -22.269 Dist. restrs. and SS energy: 2.980 (S_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: 182 Temperature: 1.350000 Total energy: -424.938114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.938114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.900175 (E_RNA) where: Base-Base interactions energy: -322.777 where: short stacking energy: -105.518 Base-Backbone interact. energy: 0.883 local terms energy: -107.006310 where: bonds (distance) C4'-P energy: -14.159 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -18.345 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -28.927 Dist. restrs. and SS energy: 3.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -567.687146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.687146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.307698 (E_RNA) where: Base-Base interactions energy: -415.507 where: short stacking energy: -146.239 Base-Backbone interact. energy: 1.557 local terms energy: -154.356994 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -34.398 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -39.907 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -576.765379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.765379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.004885 (E_RNA) where: Base-Base interactions energy: -431.713 where: short stacking energy: -156.705 Base-Backbone interact. energy: -0.806 local terms energy: -145.743151 where: bonds (distance) C4'-P energy: -29.016 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -39.537 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.258 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -560.591578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.591578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.382927 (E_RNA) where: Base-Base interactions energy: -416.818 where: short stacking energy: -149.112 Base-Backbone interact. energy: -1.188 local terms energy: -144.769809 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -25.701 tors. eta vs tors. theta energy: -40.423 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.393 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -581.295251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.295251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.523803 (E_RNA) where: Base-Base interactions energy: -428.263 where: short stacking energy: -161.125 Base-Backbone interact. energy: -0.002 local terms energy: -153.258565 where: bonds (distance) C4'-P energy: -23.090 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -33.015 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -49.325 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -553.878360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.878360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.137224 (E_RNA) where: Base-Base interactions energy: -407.706 where: short stacking energy: -152.758 Base-Backbone interact. energy: -0.055 local terms energy: -147.376745 where: bonds (distance) C4'-P energy: -25.768 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -26.952 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -44.655 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: 6, replica: 2 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -542.522947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.522947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.085949 (E_RNA) where: Base-Base interactions energy: -396.223 where: short stacking energy: -152.123 Base-Backbone interact. energy: -0.008 local terms energy: -146.855453 where: bonds (distance) C4'-P energy: -30.966 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -23.190 flat angles P-C4'-P energy: -17.613 tors. eta vs tors. theta energy: -48.902 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: 4 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -522.766766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.766766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.892107 (E_RNA) where: Base-Base interactions energy: -384.216 where: short stacking energy: -133.792 Base-Backbone interact. energy: -0.976 local terms energy: -137.699868 where: bonds (distance) C4'-P energy: -23.715 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -37.562 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: 8, replica: 7 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -461.651761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.651761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.855334 (E_RNA) where: Base-Base interactions energy: -343.642 where: short stacking energy: -124.902 Base-Backbone interact. energy: -0.146 local terms energy: -122.067200 where: bonds (distance) C4'-P energy: -23.036 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -33.203 flat angles P-C4'-P energy: -13.546 tors. eta vs tors. theta energy: -24.057 Dist. restrs. and SS energy: 4.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -497.199899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.199899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.893626 (E_RNA) where: Base-Base interactions energy: -363.366 where: short stacking energy: -137.273 Base-Backbone interact. energy: -0.093 local terms energy: -135.434560 where: bonds (distance) C4'-P energy: -29.679 bonds (distance) P-C4' energy: -17.146 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -38.940 Dist. restrs. and SS energy: 1.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -445.718406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.718406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.307600 (E_RNA) where: Base-Base interactions energy: -339.530 where: short stacking energy: -110.628 Base-Backbone interact. energy: 1.683 local terms energy: -110.459881 where: bonds (distance) C4'-P energy: -15.339 bonds (distance) P-C4' energy: -19.261 flat angles C4'-P-C4' energy: -25.212 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -29.531 Dist. restrs. and SS energy: 2.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -569.294278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.294278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.518847 (E_RNA) where: Base-Base interactions energy: -424.886 where: short stacking energy: -154.748 Base-Backbone interact. energy: 1.840 local terms energy: -146.541920 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -27.831 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -25.779 tors. eta vs tors. theta energy: -40.479 Dist. restrs. and SS energy: 0.225 (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: 6 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -568.342899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.342899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.731652 (E_RNA) where: Base-Base interactions energy: -415.401 where: short stacking energy: -152.784 Base-Backbone interact. energy: -1.122 local terms energy: -152.208427 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -30.851 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -40.313 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -592.353720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.353720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.706779 (E_RNA) where: Base-Base interactions energy: -434.935 where: short stacking energy: -166.434 Base-Backbone interact. energy: -0.002 local terms energy: -157.769785 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -50.406 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -543.690862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.690862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.944270 (E_RNA) where: Base-Base interactions energy: -406.492 where: short stacking energy: -146.106 Base-Backbone interact. energy: 0.047 local terms energy: -138.076317 where: bonds (distance) C4'-P energy: -26.539 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -27.392 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -37.278 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -553.800952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.800952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.130795 (E_RNA) where: Base-Base interactions energy: -401.685 where: short stacking energy: -144.736 Base-Backbone interact. energy: -0.010 local terms energy: -152.435840 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -29.492 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -45.727 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -545.918251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.918251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.379155 (E_RNA) where: Base-Base interactions energy: -410.652 where: short stacking energy: -149.827 Base-Backbone interact. energy: 5.588 local terms energy: -141.315347 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -41.416 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -520.247695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.247695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.160140 (E_RNA) where: Base-Base interactions energy: -383.108 where: short stacking energy: -132.986 Base-Backbone interact. energy: -0.371 local terms energy: -137.681274 where: bonds (distance) C4'-P energy: -29.717 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -24.030 flat angles P-C4'-P energy: -17.276 tors. eta vs tors. theta energy: -39.811 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -449.171056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.171056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.824221 (E_RNA) where: Base-Base interactions energy: -345.454 where: short stacking energy: -117.880 Base-Backbone interact. energy: 4.118 local terms energy: -112.488119 where: bonds (distance) C4'-P energy: -17.155 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -22.516 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -25.232 Dist. restrs. and SS energy: 4.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -511.152544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.152544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.625423 (E_RNA) where: Base-Base interactions energy: -386.678 where: short stacking energy: -141.982 Base-Backbone interact. energy: 0.093 local terms energy: -125.040632 where: bonds (distance) C4'-P energy: -19.470 bonds (distance) P-C4' energy: -17.784 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -37.808 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: 10, replica: 5 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -417.930225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.930225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.804076 (E_RNA) where: Base-Base interactions energy: -323.244 where: short stacking energy: -118.121 Base-Backbone interact. energy: -0.122 local terms energy: -103.438115 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -21.947 flat angles C4'-P-C4' energy: -19.833 flat angles P-C4'-P energy: -15.164 tors. eta vs tors. theta energy: -26.351 Dist. restrs. and SS energy: 8.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -573.466547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.466547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.283136 (E_RNA) where: Base-Base interactions energy: -418.610 where: short stacking energy: -149.020 Base-Backbone interact. energy: -0.845 local terms energy: -156.525459 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -33.205 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -41.068 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.697 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -591.915219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.915219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.155214 (E_RNA) where: Base-Base interactions energy: -424.475 where: short stacking energy: -154.962 Base-Backbone interact. energy: -0.042 local terms energy: -167.638099 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -31.612 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -25.675 tors. eta vs tors. theta energy: -50.960 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -551.123355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.123355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.436386 (E_RNA) where: Base-Base interactions energy: -404.715 where: short stacking energy: -144.015 Base-Backbone interact. energy: -0.690 local terms energy: -146.031901 where: bonds (distance) C4'-P energy: -30.517 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -40.140 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -574.111352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.111352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.247582 (E_RNA) where: Base-Base interactions energy: -422.140 where: short stacking energy: -164.007 Base-Backbone interact. energy: -0.243 local terms energy: -151.864282 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -48.112 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: 9 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -546.994123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.994123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.437955 (E_RNA) where: Base-Base interactions energy: -404.170 where: short stacking energy: -153.073 Base-Backbone interact. energy: -1.404 local terms energy: -141.863404 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -40.253 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -551.983011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.983011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.140063 (E_RNA) where: Base-Base interactions energy: -409.442 where: short stacking energy: -152.452 Base-Backbone interact. energy: 0.159 local terms energy: -143.856689 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -44.217 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: 185 Temperature: 1.200000 Total energy: -524.108408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.108408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.743388 (E_RNA) where: Base-Base interactions energy: -394.338 where: short stacking energy: -137.107 Base-Backbone interact. energy: 0.851 local terms energy: -132.256494 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -26.607 flat angles P-C4'-P energy: -12.489 tors. eta vs tors. theta energy: -40.085 Dist. restrs. and SS energy: 1.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -515.533166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.533166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.767989 (E_RNA) where: Base-Base interactions energy: -385.748 where: short stacking energy: -141.343 Base-Backbone interact. energy: -0.151 local terms energy: -130.897740 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -20.993 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -39.982 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -436.389344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.389344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.671822 (E_RNA) where: Base-Base interactions energy: -334.925 where: short stacking energy: -114.618 Base-Backbone interact. energy: 7.153 local terms energy: -113.899641 where: bonds (distance) C4'-P energy: -13.174 bonds (distance) P-C4' energy: -21.727 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -28.950 Dist. restrs. and SS energy: 5.282 (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: 5 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -405.917813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.917813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.263930 (E_RNA) where: Base-Base interactions energy: -310.983 where: short stacking energy: -104.287 Base-Backbone interact. energy: 0.189 local terms energy: -102.470805 where: bonds (distance) C4'-P energy: -19.972 bonds (distance) P-C4' energy: -13.957 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -8.396 tors. eta vs tors. theta energy: -29.649 Dist. restrs. and SS energy: 7.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -592.979123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.979123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.119685 (E_RNA) where: Base-Base interactions energy: -428.064 where: short stacking energy: -159.554 Base-Backbone interact. energy: -0.283 local terms energy: -164.772195 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -31.556 flat angles C4'-P-C4' energy: -33.200 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -49.483 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -564.977156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.977156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.192233 (E_RNA) where: Base-Base interactions energy: -417.917 where: short stacking energy: -146.986 Base-Backbone interact. energy: 0.524 local terms energy: -149.256512 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -38.134 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.457 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -587.305086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.305086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.455035 (E_RNA) where: Base-Base interactions energy: -430.001 where: short stacking energy: -164.046 Base-Backbone interact. energy: -0.620 local terms energy: -156.834701 where: bonds (distance) C4'-P energy: -28.828 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -26.122 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -49.382 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -546.358385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.358385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.791426 (E_RNA) where: Base-Base interactions energy: -402.512 where: short stacking energy: -148.602 Base-Backbone interact. energy: -0.594 local terms energy: -144.685711 where: bonds (distance) C4'-P energy: -22.166 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -34.317 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -42.025 Dist. restrs. and SS energy: 1.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -554.380166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.380166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.811536 (E_RNA) where: Base-Base interactions energy: -420.145 where: short stacking energy: -151.273 Base-Backbone interact. energy: 0.046 local terms energy: -134.712101 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -18.378 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: -43.264 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: 9 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -534.149869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.149869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.546972 (E_RNA) where: Base-Base interactions energy: -389.783 where: short stacking energy: -143.302 Base-Backbone interact. energy: -0.721 local terms energy: -144.590580 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -39.477 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -526.246252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.246252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.606823 (E_RNA) where: Base-Base interactions energy: -387.251 where: short stacking energy: -132.571 Base-Backbone interact. energy: -1.268 local terms energy: -139.087619 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -22.498 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -40.247 Dist. restrs. and SS energy: 1.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -517.407897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.407897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.166963 (E_RNA) where: Base-Base interactions energy: -384.331 where: short stacking energy: -137.798 Base-Backbone interact. energy: 0.048 local terms energy: -133.884297 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -27.456 flat angles P-C4'-P energy: -13.463 tors. eta vs tors. theta energy: -41.915 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -435.380417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.380417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.133442 (E_RNA) where: Base-Base interactions energy: -322.959 where: short stacking energy: -123.777 Base-Backbone interact. energy: -0.257 local terms energy: -120.918054 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -29.165 flat angles C4'-P-C4' energy: -26.656 flat angles P-C4'-P energy: -14.334 tors. eta vs tors. theta energy: -29.020 Dist. restrs. and SS energy: 8.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -415.294632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.294632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.558957 (E_RNA) where: Base-Base interactions energy: -321.676 where: short stacking energy: -111.779 Base-Backbone interact. energy: 1.004 local terms energy: -96.886885 where: bonds (distance) C4'-P energy: -18.212 bonds (distance) P-C4' energy: -20.217 flat angles C4'-P-C4' energy: -27.749 flat angles P-C4'-P energy: -7.281 tors. eta vs tors. theta energy: -23.428 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: 8 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -593.835029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.835029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.082370 (E_RNA) where: Base-Base interactions energy: -433.998 where: short stacking energy: -162.385 Base-Backbone interact. energy: -0.043 local terms energy: -160.041808 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -26.545 tors. eta vs tors. theta energy: -50.322 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -590.909226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.909226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.050038 (E_RNA) where: Base-Base interactions energy: -429.462 where: short stacking energy: -160.366 Base-Backbone interact. energy: -0.022 local terms energy: -161.565964 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -50.819 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -557.196382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.196382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.552260 (E_RNA) where: Base-Base interactions energy: -419.873 where: short stacking energy: -156.206 Base-Backbone interact. energy: -0.543 local terms energy: -137.875995 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -28.129 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -40.269 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.739 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -556.498969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.498969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.075642 (E_RNA) where: Base-Base interactions energy: -415.654 where: short stacking energy: -152.614 Base-Backbone interact. energy: 0.252 local terms energy: -141.674216 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -41.690 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: 5, replica: 6 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -553.933747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.933747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.355503 (E_RNA) where: Base-Base interactions energy: -413.449 where: short stacking energy: -150.914 Base-Backbone interact. energy: 0.760 local terms energy: -141.666466 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -38.558 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -546.556157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.556157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.076865 (E_RNA) where: Base-Base interactions energy: -402.732 where: short stacking energy: -145.827 Base-Backbone interact. energy: 0.166 local terms energy: -144.510617 where: bonds (distance) C4'-P energy: -20.209 bonds (distance) P-C4' energy: -24.579 flat angles C4'-P-C4' energy: -33.359 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -42.338 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -528.847639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.847639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.591742 (E_RNA) where: Base-Base interactions energy: -389.622 where: short stacking energy: -140.221 Base-Backbone interact. energy: 0.212 local terms energy: -142.836532 where: bonds (distance) C4'-P energy: -29.430 bonds (distance) P-C4' energy: -25.482 flat angles C4'-P-C4' energy: -30.897 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -39.305 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.655 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -523.411620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.411620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.294377 (E_RNA) where: Base-Base interactions energy: -386.880 where: short stacking energy: -144.304 Base-Backbone interact. energy: 0.416 local terms energy: -138.829603 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -25.600 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: -40.040 Dist. restrs. and SS energy: 1.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -427.678298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.678298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.620066 (E_RNA) where: Base-Base interactions energy: -318.327 where: short stacking energy: -116.823 Base-Backbone interact. energy: 1.045 local terms energy: -116.468275 where: bonds (distance) C4'-P energy: -25.516 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -25.239 flat angles P-C4'-P energy: -11.175 tors. eta vs tors. theta energy: -29.495 Dist. restrs. and SS energy: 5.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -412.211088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.211088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.033711 (E_RNA) where: Base-Base interactions energy: -309.148 where: short stacking energy: -103.171 Base-Backbone interact. energy: -0.830 local terms energy: -107.055485 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -27.132 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -16.922 Dist. restrs. and SS energy: 4.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -586.748153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.748153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.832072 (E_RNA) where: Base-Base interactions energy: -423.072 where: short stacking energy: -163.957 Base-Backbone interact. energy: -0.016 local terms energy: -163.744673 where: bonds (distance) C4'-P energy: -32.963 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -34.356 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -49.610 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -589.867468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.867468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.995874 (E_RNA) where: Base-Base interactions energy: -429.361 where: short stacking energy: -161.194 Base-Backbone interact. energy: -0.043 local terms energy: -160.591936 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -48.660 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -570.349712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.349712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.756707 (E_RNA) where: Base-Base interactions energy: -422.005 where: short stacking energy: -153.036 Base-Backbone interact. energy: 1.466 local terms energy: -150.943251 where: bonds (distance) C4'-P energy: -26.937 bonds (distance) P-C4' energy: -28.042 flat angles C4'-P-C4' energy: -34.010 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -39.082 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -556.282032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.282032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.794065 (E_RNA) where: Base-Base interactions energy: -404.540 where: short stacking energy: -153.527 Base-Backbone interact. energy: 0.254 local terms energy: -152.507994 where: bonds (distance) C4'-P energy: -33.040 bonds (distance) P-C4' energy: -21.863 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -43.054 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -558.603492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.603492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.051199 (E_RNA) where: Base-Base interactions energy: -410.806 where: short stacking energy: -145.014 Base-Backbone interact. energy: -0.502 local terms energy: -147.742913 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -33.426 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -18.656 tors. eta vs tors. theta energy: -40.057 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -546.016378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.016378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.229375 (E_RNA) where: Base-Base interactions energy: -406.245 where: short stacking energy: -151.350 Base-Backbone interact. energy: 2.592 local terms energy: -143.575840 where: bonds (distance) C4'-P energy: -19.864 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -34.315 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -41.773 Dist. restrs. and SS energy: 1.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -522.727853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.727853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.346670 (E_RNA) where: Base-Base interactions energy: -383.051 where: short stacking energy: -140.923 Base-Backbone interact. energy: 4.625 local terms energy: -148.664307 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -26.624 tors. eta vs tors. theta energy: -40.510 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.743 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -517.102689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.102689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.301701 (E_RNA) where: Base-Base interactions energy: -380.021 where: short stacking energy: -143.529 Base-Backbone interact. energy: -1.047 local terms energy: -138.233947 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -41.074 Dist. restrs. and SS energy: 2.199 (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: 5 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -411.019915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.019915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.220566 (E_RNA) where: Base-Base interactions energy: -296.048 where: short stacking energy: -104.745 Base-Backbone interact. energy: 0.769 local terms energy: -121.941788 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -30.930 flat angles C4'-P-C4' energy: -21.820 flat angles P-C4'-P energy: -15.304 tors. eta vs tors. theta energy: -29.553 Dist. restrs. and SS energy: 6.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -408.615852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.615852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.301102 (E_RNA) where: Base-Base interactions energy: -306.522 where: short stacking energy: -104.057 Base-Backbone interact. energy: 0.353 local terms energy: -111.132877 where: bonds (distance) C4'-P energy: -27.073 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -24.646 flat angles P-C4'-P energy: -11.203 tors. eta vs tors. theta energy: -21.359 Dist. restrs. and SS energy: 8.685 (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: 2 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -591.806897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.806897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.170871 (E_RNA) where: Base-Base interactions energy: -426.555 where: short stacking energy: -161.495 Base-Backbone interact. energy: -0.239 local terms energy: -165.376931 where: bonds (distance) C4'-P energy: -31.273 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -33.007 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -50.426 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -576.137392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.137392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.551407 (E_RNA) where: Base-Base interactions energy: -428.231 where: short stacking energy: -156.739 Base-Backbone interact. energy: -2.498 local terms energy: -146.223806 where: bonds (distance) C4'-P energy: -19.388 bonds (distance) P-C4' energy: -29.991 flat angles C4'-P-C4' energy: -34.142 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -41.505 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -581.649691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.649691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.167925 (E_RNA) where: Base-Base interactions energy: -425.378 where: short stacking energy: -164.499 Base-Backbone interact. energy: -0.061 local terms energy: -156.729658 where: bonds (distance) C4'-P energy: -23.741 bonds (distance) P-C4' energy: -29.923 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -47.731 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -559.541144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.541144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.866240 (E_RNA) where: Base-Base interactions energy: -416.683 where: short stacking energy: -147.174 Base-Backbone interact. energy: -0.232 local terms energy: -142.951011 where: bonds (distance) C4'-P energy: -30.876 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -11.588 tors. eta vs tors. theta energy: -43.700 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: 6 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -538.455802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.455802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.765130 (E_RNA) where: Base-Base interactions energy: -401.522 where: short stacking energy: -147.470 Base-Backbone interact. energy: -2.081 local terms energy: -135.162397 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -37.548 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -536.222425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.222425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.529221 (E_RNA) where: Base-Base interactions energy: -399.561 where: short stacking energy: -146.150 Base-Backbone interact. energy: 0.913 local terms energy: -137.880974 where: bonds (distance) C4'-P energy: -21.827 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -40.039 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: 189 Temperature: 1.200000 Total energy: -507.895004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.895004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.805266 (E_RNA) where: Base-Base interactions energy: -378.917 where: short stacking energy: -136.308 Base-Backbone interact. energy: 0.082 local terms energy: -133.392073 where: bonds (distance) C4'-P energy: -20.080 bonds (distance) P-C4' energy: -29.973 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -16.965 tors. eta vs tors. theta energy: -36.517 Dist. restrs. and SS energy: 2.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.422 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -505.858118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.858118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.847571 (E_RNA) where: Base-Base interactions energy: -376.689 where: short stacking energy: -133.049 Base-Backbone interact. energy: 0.222 local terms energy: -131.380569 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -27.585 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -36.231 Dist. restrs. and SS energy: 1.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -422.381358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.381358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.641799 (E_RNA) where: Base-Base interactions energy: -310.309 where: short stacking energy: -103.348 Base-Backbone interact. energy: -0.364 local terms energy: -118.905304 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -24.031 flat angles C4'-P-C4' energy: -26.640 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -22.732 Dist. restrs. and SS energy: 6.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.936 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -411.813109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.813109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.818803 (E_RNA) where: Base-Base interactions energy: -322.786 where: short stacking energy: -105.494 Base-Backbone interact. energy: 4.250 local terms energy: -98.282712 where: bonds (distance) C4'-P energy: -18.185 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -21.990 flat angles P-C4'-P energy: -15.577 tors. eta vs tors. theta energy: -20.836 Dist. restrs. and SS energy: 5.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -573.881686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.881686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.259003 (E_RNA) where: Base-Base interactions energy: -412.830 where: short stacking energy: -153.460 Base-Backbone interact. energy: -1.999 local terms energy: -159.430515 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -33.701 flat angles C4'-P-C4' energy: -35.150 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -41.754 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: 2, replica: 2 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -587.081025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.081025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.685730 (E_RNA) where: Base-Base interactions energy: -424.199 where: short stacking energy: -160.116 Base-Backbone interact. energy: -0.331 local terms energy: -163.155313 where: bonds (distance) C4'-P energy: -28.459 bonds (distance) P-C4' energy: -33.615 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -46.871 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -568.541471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.541471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.288754 (E_RNA) where: Base-Base interactions energy: -418.127 where: short stacking energy: -153.081 Base-Backbone interact. energy: 0.436 local terms energy: -151.597824 where: bonds (distance) C4'-P energy: -27.793 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -41.327 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -571.907866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.907866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.432277 (E_RNA) where: Base-Base interactions energy: -430.021 where: short stacking energy: -158.552 Base-Backbone interact. energy: -0.259 local terms energy: -142.152020 where: bonds (distance) C4'-P energy: -18.927 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -48.685 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: 6 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -545.202099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.202099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.529440 (E_RNA) where: Base-Base interactions energy: -411.586 where: short stacking energy: -153.286 Base-Backbone interact. energy: 0.365 local terms energy: -134.307566 where: bonds (distance) C4'-P energy: -22.456 bonds (distance) P-C4' energy: -19.219 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -39.838 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -530.266094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.266094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.666834 (E_RNA) where: Base-Base interactions energy: -399.363 where: short stacking energy: -145.879 Base-Backbone interact. energy: 2.281 local terms energy: -134.584285 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -21.548 flat angles C4'-P-C4' energy: -24.254 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -38.491 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -518.351808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.351808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.974717 (E_RNA) where: Base-Base interactions energy: -387.901 where: short stacking energy: -140.761 Base-Backbone interact. energy: -0.580 local terms energy: -131.493515 where: bonds (distance) C4'-P energy: -17.328 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -33.504 flat angles P-C4'-P energy: -14.586 tors. eta vs tors. theta energy: -39.843 Dist. restrs. and SS energy: 1.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -497.495875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.495875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.242183 (E_RNA) where: Base-Base interactions energy: -366.166 where: short stacking energy: -126.420 Base-Backbone interact. energy: -0.090 local terms energy: -133.089387 where: bonds (distance) C4'-P energy: -26.763 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -24.410 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -35.799 Dist. restrs. and SS energy: 1.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -443.515152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.515152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.348284 (E_RNA) where: Base-Base interactions energy: -333.902 where: short stacking energy: -115.974 Base-Backbone interact. energy: 1.765 local terms energy: -114.210468 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -25.401 flat angles P-C4'-P energy: -15.926 tors. eta vs tors. theta energy: -23.673 Dist. restrs. and SS energy: 2.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -414.370734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.370734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.608133 (E_RNA) where: Base-Base interactions energy: -298.530 where: short stacking energy: -106.642 Base-Backbone interact. energy: 1.236 local terms energy: -121.314056 where: bonds (distance) C4'-P energy: -22.192 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -15.104 tors. eta vs tors. theta energy: -27.305 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: 1 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -588.751594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.751594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.077461 (E_RNA) where: Base-Base interactions energy: -434.970 where: short stacking energy: -155.534 Base-Backbone interact. energy: 1.761 local terms energy: -155.867896 where: bonds (distance) C4'-P energy: -28.670 bonds (distance) P-C4' energy: -29.412 flat angles C4'-P-C4' energy: -33.653 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -39.052 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: 10 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -582.680370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.680370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.149134 (E_RNA) where: Base-Base interactions energy: -426.606 where: short stacking energy: -153.282 Base-Backbone interact. energy: -0.057 local terms energy: -156.485814 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -43.141 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -574.681735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.681735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.053533 (E_RNA) where: Base-Base interactions energy: -428.500 where: short stacking energy: -158.053 Base-Backbone interact. energy: -0.242 local terms energy: -146.311301 where: bonds (distance) C4'-P energy: -14.837 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -47.826 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -555.363397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.363397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.875084 (E_RNA) where: Base-Base interactions energy: -411.992 where: short stacking energy: -148.446 Base-Backbone interact. energy: -1.344 local terms energy: -142.538880 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -26.695 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -41.970 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -574.631254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.631254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.945688 (E_RNA) where: Base-Base interactions energy: -419.490 where: short stacking energy: -158.788 Base-Backbone interact. energy: -0.003 local terms energy: -155.452664 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -50.454 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: 4 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -536.346365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.346365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.933928 (E_RNA) where: Base-Base interactions energy: -400.128 where: short stacking energy: -142.849 Base-Backbone interact. energy: -0.817 local terms energy: -135.989173 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -27.827 flat angles C4'-P-C4' energy: -29.865 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -37.108 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: 7, replica: 3 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -505.860353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.860353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.135457 (E_RNA) where: Base-Base interactions energy: -378.440 where: short stacking energy: -136.655 Base-Backbone interact. energy: 1.394 local terms energy: -131.089114 where: bonds (distance) C4'-P energy: -18.937 bonds (distance) P-C4' energy: -25.284 flat angles C4'-P-C4' energy: -28.409 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -38.040 Dist. restrs. and SS energy: 2.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -495.554919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.554919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.615002 (E_RNA) where: Base-Base interactions energy: -361.308 where: short stacking energy: -128.261 Base-Backbone interact. energy: 0.807 local terms energy: -137.113960 where: bonds (distance) C4'-P energy: -23.210 bonds (distance) P-C4' energy: -31.686 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -15.684 tors. eta vs tors. theta energy: -37.817 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: 9, replica: 7 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -416.045656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.045656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.132040 (E_RNA) where: Base-Base interactions energy: -312.625 where: short stacking energy: -118.275 Base-Backbone interact. energy: -0.290 local terms energy: -110.583225 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -18.521 flat angles P-C4'-P energy: -16.640 tors. eta vs tors. theta energy: -25.549 Dist. restrs. and SS energy: 7.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -418.897496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.897496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.690800 (E_RNA) where: Base-Base interactions energy: -318.222 where: short stacking energy: -114.924 Base-Backbone interact. energy: 3.506 local terms energy: -107.974443 where: bonds (distance) C4'-P energy: -17.843 bonds (distance) P-C4' energy: -16.668 flat angles C4'-P-C4' energy: -26.833 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: -29.269 Dist. restrs. and SS energy: 3.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -588.494386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.494386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.841410 (E_RNA) where: Base-Base interactions energy: -434.872 where: short stacking energy: -160.228 Base-Backbone interact. energy: -0.014 local terms energy: -153.954746 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -43.532 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: 2, replica: 1 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -568.522891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.522891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.032532 (E_RNA) where: Base-Base interactions energy: -422.947 where: short stacking energy: -153.996 Base-Backbone interact. energy: -0.387 local terms energy: -145.697879 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -32.172 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -16.600 tors. eta vs tors. theta energy: -42.620 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: 2 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -584.072631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.072631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.751257 (E_RNA) where: Base-Base interactions energy: -430.761 where: short stacking energy: -162.751 Base-Backbone interact. energy: -0.243 local terms energy: -153.746759 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -30.004 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -50.914 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -560.221892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.221892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.484947 (E_RNA) where: Base-Base interactions energy: -414.461 where: short stacking energy: -152.341 Base-Backbone interact. energy: 2.477 local terms energy: -148.500759 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -32.950 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -42.982 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -569.073471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.073471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.085894 (E_RNA) where: Base-Base interactions energy: -424.311 where: short stacking energy: -158.842 Base-Backbone interact. energy: -0.007 local terms energy: -145.768153 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -22.592 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -49.974 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: 6, replica: 4 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -544.474562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.474562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.715670 (E_RNA) where: Base-Base interactions energy: -399.920 where: short stacking energy: -143.727 Base-Backbone interact. energy: 1.446 local terms energy: -147.241190 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -42.505 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -525.429131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.429131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.806679 (E_RNA) where: Base-Base interactions energy: -395.986 where: short stacking energy: -143.263 Base-Backbone interact. energy: 0.154 local terms energy: -130.975445 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -15.936 tors. eta vs tors. theta energy: -38.833 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -489.436375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.436375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.675630 (E_RNA) where: Base-Base interactions energy: -367.628 where: short stacking energy: -133.041 Base-Backbone interact. energy: -0.549 local terms energy: -122.498725 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -22.645 flat angles C4'-P-C4' energy: -27.464 flat angles P-C4'-P energy: -17.527 tors. eta vs tors. theta energy: -32.566 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: 5 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -420.010032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.010032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.992828 (E_RNA) where: Base-Base interactions energy: -313.302 where: short stacking energy: -112.219 Base-Backbone interact. energy: 0.432 local terms energy: -116.122806 where: bonds (distance) C4'-P energy: -28.409 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -24.926 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: -25.076 Dist. restrs. and SS energy: 8.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -439.931026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.931026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.693338 (E_RNA) where: Base-Base interactions energy: -325.463 where: short stacking energy: -115.459 Base-Backbone interact. energy: -1.010 local terms energy: -122.220655 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -29.973 flat angles C4'-P-C4' energy: -22.678 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -28.710 Dist. restrs. and SS energy: 8.762 (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: 10 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -586.375277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.375277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.898225 (E_RNA) where: Base-Base interactions energy: -424.254 where: short stacking energy: -158.163 Base-Backbone interact. energy: 1.228 local terms energy: -163.871963 where: bonds (distance) C4'-P energy: -27.863 bonds (distance) P-C4' energy: -30.225 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -28.518 tors. eta vs tors. theta energy: -44.400 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: 2, replica: 2 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -585.944682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.944682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.269297 (E_RNA) where: Base-Base interactions energy: -426.125 where: short stacking energy: -163.008 Base-Backbone interact. energy: -0.068 local terms energy: -160.076119 where: bonds (distance) C4'-P energy: -30.296 bonds (distance) P-C4' energy: -28.116 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -51.245 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -564.669805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.669805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.865256 (E_RNA) where: Base-Base interactions energy: -425.138 where: short stacking energy: -148.921 Base-Backbone interact. energy: -2.020 local terms energy: -138.707455 where: bonds (distance) C4'-P energy: -27.814 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -24.296 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -40.819 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: 4, replica: 8 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -574.706229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.706229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.121907 (E_RNA) where: Base-Base interactions energy: -407.041 where: short stacking energy: -154.175 Base-Backbone interact. energy: -0.001 local terms energy: -168.079691 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -30.353 flat angles C4'-P-C4' energy: -32.705 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -51.768 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -548.750412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.750412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.346546 (E_RNA) where: Base-Base interactions energy: -406.958 where: short stacking energy: -148.016 Base-Backbone interact. energy: -1.462 local terms energy: -140.927221 where: bonds (distance) C4'-P energy: -21.898 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -39.792 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: 4 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -515.616080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.616080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.813294 (E_RNA) where: Base-Base interactions energy: -380.472 where: short stacking energy: -141.851 Base-Backbone interact. energy: -0.713 local terms energy: -135.628736 where: bonds (distance) C4'-P energy: -22.216 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -14.650 tors. eta vs tors. theta energy: -38.418 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -521.561739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.561739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.641956 (E_RNA) where: Base-Base interactions energy: -377.957 where: short stacking energy: -144.356 Base-Backbone interact. energy: -0.611 local terms energy: -144.073705 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -24.094 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -26.102 tors. eta vs tors. theta energy: -39.898 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -511.827035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.827035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.776081 (E_RNA) where: Base-Base interactions energy: -380.245 where: short stacking energy: -135.734 Base-Backbone interact. energy: -0.614 local terms energy: -131.916902 where: bonds (distance) C4'-P energy: -28.294 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -17.650 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -36.748 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: 5 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -390.365039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.365039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.831756 (E_RNA) where: Base-Base interactions energy: -292.264 where: short stacking energy: -101.349 Base-Backbone interact. energy: -1.020 local terms energy: -104.547876 where: bonds (distance) C4'-P energy: -16.140 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -10.456 tors. eta vs tors. theta energy: -24.011 Dist. restrs. and SS energy: 7.467 (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: 7 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -402.629188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.629188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.717893 (E_RNA) where: Base-Base interactions energy: -297.895 where: short stacking energy: -99.059 Base-Backbone interact. energy: -1.017 local terms energy: -113.805913 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -27.039 flat angles P-C4'-P energy: -8.564 tors. eta vs tors. theta energy: -29.873 Dist. restrs. and SS energy: 10.089 (S_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: 194 Temperature: 0.900000 Total energy: -597.442620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.442620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.590517 (E_RNA) where: Base-Base interactions energy: -429.066 where: short stacking energy: -161.926 Base-Backbone interact. energy: -0.009 local terms energy: -168.791719 where: bonds (distance) C4'-P energy: -31.076 bonds (distance) P-C4' energy: -30.163 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -51.671 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -582.142574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.142574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.475870 (E_RNA) where: Base-Base interactions energy: -419.632 where: short stacking energy: -158.717 Base-Backbone interact. energy: -0.213 local terms energy: -162.630811 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -32.246 flat angles C4'-P-C4' energy: -35.242 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -43.819 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -591.567337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.567337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.669699 (E_RNA) where: Base-Base interactions energy: -431.058 where: short stacking energy: -160.570 Base-Backbone interact. energy: -0.001 local terms energy: -160.610246 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -34.958 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -49.631 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -556.365461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.365461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.203703 (E_RNA) where: Base-Base interactions energy: -403.013 where: short stacking energy: -145.374 Base-Backbone interact. energy: -1.444 local terms energy: -153.611048 where: bonds (distance) C4'-P energy: -31.215 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -39.920 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.864 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -540.139385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.139385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.855057 (E_RNA) where: Base-Base interactions energy: -400.999 where: short stacking energy: -137.642 Base-Backbone interact. energy: -1.429 local terms energy: -138.427039 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -14.720 tors. eta vs tors. theta energy: -40.440 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -522.483838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.483838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.893015 (E_RNA) where: Base-Base interactions energy: -382.458 where: short stacking energy: -144.369 Base-Backbone interact. energy: -0.174 local terms energy: -141.261353 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -39.009 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -519.234661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.234661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.560558 (E_RNA) where: Base-Base interactions energy: -381.284 where: short stacking energy: -135.192 Base-Backbone interact. energy: -0.009 local terms energy: -138.268254 where: bonds (distance) C4'-P energy: -19.857 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -37.794 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: 8, replica: 3 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -516.487108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.487108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.219396 (E_RNA) where: Base-Base interactions energy: -382.275 where: short stacking energy: -137.567 Base-Backbone interact. energy: 0.048 local terms energy: -134.992451 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -25.495 flat angles C4'-P-C4' energy: -28.106 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -37.961 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -420.722864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.722864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.025855 (E_RNA) where: Base-Base interactions energy: -316.364 where: short stacking energy: -101.431 Base-Backbone interact. energy: -1.188 local terms energy: -112.473697 where: bonds (distance) C4'-P energy: -12.031 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -27.604 flat angles P-C4'-P energy: -16.904 tors. eta vs tors. theta energy: -29.612 Dist. restrs. and SS energy: 9.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -391.408378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.408378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.142925 (E_RNA) where: Base-Base interactions energy: -303.910 where: short stacking energy: -104.050 Base-Backbone interact. energy: 3.422 local terms energy: -94.655022 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -17.015 flat angles C4'-P-C4' energy: -19.850 flat angles P-C4'-P energy: -14.642 tors. eta vs tors. theta energy: -22.516 Dist. restrs. and SS energy: 3.735 (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: 2 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -598.613301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.613301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.846647 (E_RNA) where: Base-Base interactions energy: -436.379 where: short stacking energy: -161.694 Base-Backbone interact. energy: -0.241 local terms energy: -162.226691 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -29.088 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -49.439 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: 195 Temperature: 0.950000 Total energy: -594.488741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.488741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.655480 (E_RNA) where: Base-Base interactions energy: -426.589 where: short stacking energy: -160.727 Base-Backbone interact. energy: 2.019 local terms energy: -170.085503 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -30.734 flat angles C4'-P-C4' energy: -35.546 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -52.943 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -573.585593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.585593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.841061 (E_RNA) where: Base-Base interactions energy: -426.184 where: short stacking energy: -158.104 Base-Backbone interact. energy: 1.237 local terms energy: -148.893682 where: bonds (distance) C4'-P energy: -28.676 bonds (distance) P-C4' energy: -28.733 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -40.638 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: 4 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -553.159729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.159729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.430893 (E_RNA) where: Base-Base interactions energy: -408.607 where: short stacking energy: -148.615 Base-Backbone interact. energy: -2.681 local terms energy: -144.142384 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -30.554 flat angles C4'-P-C4' energy: -25.336 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -40.139 Dist. restrs. and SS energy: 2.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -540.518578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.518578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.143352 (E_RNA) where: Base-Base interactions energy: -405.200 where: short stacking energy: -142.972 Base-Backbone interact. energy: 1.962 local terms energy: -137.906064 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -37.455 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -528.188155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.188155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.863944 (E_RNA) where: Base-Base interactions energy: -388.491 where: short stacking energy: -147.007 Base-Backbone interact. energy: 0.987 local terms energy: -143.830820 where: bonds (distance) C4'-P energy: -24.817 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -39.650 Dist. restrs. and SS energy: 1.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.471 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -518.248070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.248070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.857745 (E_RNA) where: Base-Base interactions energy: -383.936 where: short stacking energy: -136.941 Base-Backbone interact. energy: 3.895 local terms energy: -141.817137 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -39.196 Dist. restrs. and SS energy: 3.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -520.338321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.338321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.732425 (E_RNA) where: Base-Base interactions energy: -383.795 where: short stacking energy: -142.648 Base-Backbone interact. energy: -0.068 local terms energy: -137.910761 where: bonds (distance) C4'-P energy: -18.332 bonds (distance) P-C4' energy: -28.390 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -43.121 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.041 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -456.671226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.671226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.736837 (E_RNA) where: Base-Base interactions energy: -359.620 where: short stacking energy: -117.154 Base-Backbone interact. energy: -2.509 local terms energy: -96.607395 where: bonds (distance) C4'-P energy: -14.058 bonds (distance) P-C4' energy: -14.276 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -4.160 tors. eta vs tors. theta energy: -36.381 Dist. restrs. and SS energy: 2.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -389.299569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.299569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.588484 (E_RNA) where: Base-Base interactions energy: -289.569 where: short stacking energy: -110.303 Base-Backbone interact. energy: 0.605 local terms energy: -109.624583 where: bonds (distance) C4'-P energy: -17.627 bonds (distance) P-C4' energy: -18.987 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -24.534 Dist. restrs. and SS energy: 9.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -601.903625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.903625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.046780 (E_RNA) where: Base-Base interactions energy: -440.842 where: short stacking energy: -166.946 Base-Backbone interact. energy: -0.065 local terms energy: -161.139578 where: bonds (distance) C4'-P energy: -30.201 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -53.317 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -591.106406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.106406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.390870 (E_RNA) where: Base-Base interactions energy: -428.718 where: short stacking energy: -163.481 Base-Backbone interact. energy: -0.026 local terms energy: -162.646039 where: bonds (distance) C4'-P energy: -24.991 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -27.591 tors. eta vs tors. theta energy: -50.776 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: 3, replica: 10 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -569.965156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.965156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.517576 (E_RNA) where: Base-Base interactions energy: -420.549 where: short stacking energy: -147.504 Base-Backbone interact. energy: -0.307 local terms energy: -149.661963 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -24.954 flat angles C4'-P-C4' energy: -34.725 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -44.141 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -548.155357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.155357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.075252 (E_RNA) where: Base-Base interactions energy: -406.957 where: short stacking energy: -145.856 Base-Backbone interact. energy: 0.474 local terms energy: -142.592072 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -26.663 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -38.443 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: 5, replica: 1 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -550.427791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.427791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.888618 (E_RNA) where: Base-Base interactions energy: -419.860 where: short stacking energy: -156.602 Base-Backbone interact. energy: -1.258 local terms energy: -130.129256 where: bonds (distance) C4'-P energy: -17.782 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -40.283 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -532.709628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.709628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.368239 (E_RNA) where: Base-Base interactions energy: -396.335 where: short stacking energy: -138.470 Base-Backbone interact. energy: 3.049 local terms energy: -140.081495 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -26.794 flat angles P-C4'-P energy: -26.046 tors. eta vs tors. theta energy: -38.577 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -525.187112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.187112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.723755 (E_RNA) where: Base-Base interactions energy: -405.828 where: short stacking energy: -149.842 Base-Backbone interact. energy: -0.710 local terms energy: -119.186123 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -16.863 flat angles C4'-P-C4' energy: -23.039 flat angles P-C4'-P energy: -15.757 tors. eta vs tors. theta energy: -38.745 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -510.085384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.085384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.591587 (E_RNA) where: Base-Base interactions energy: -382.377 where: short stacking energy: -142.586 Base-Backbone interact. energy: -0.319 local terms energy: -130.036824 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -25.469 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -39.294 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.141 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -474.291993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.291993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.785450 (E_RNA) where: Base-Base interactions energy: -359.108 where: short stacking energy: -115.563 Base-Backbone interact. energy: -0.755 local terms energy: -114.922763 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -25.278 flat angles P-C4'-P energy: -6.610 tors. eta vs tors. theta energy: -29.231 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -354.388097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.388097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.499255 (E_RNA) where: Base-Base interactions energy: -273.306 where: short stacking energy: -98.580 Base-Backbone interact. energy: -0.564 local terms energy: -90.628872 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -18.299 flat angles P-C4'-P energy: -12.012 tors. eta vs tors. theta energy: -16.505 Dist. restrs. and SS energy: 10.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -602.919223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.919223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.190984 (E_RNA) where: Base-Base interactions energy: -436.761 where: short stacking energy: -161.786 Base-Backbone interact. energy: -0.009 local terms energy: -166.421700 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -37.124 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -50.875 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -584.080587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.080587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.223330 (E_RNA) where: Base-Base interactions energy: -433.115 where: short stacking energy: -164.139 Base-Backbone interact. energy: -0.008 local terms energy: -151.100769 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -22.858 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: 3, replica: 10 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -571.521286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.521286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.563881 (E_RNA) where: Base-Base interactions energy: -419.473 where: short stacking energy: -155.502 Base-Backbone interact. energy: -0.125 local terms energy: -152.966186 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -26.354 tors. eta vs tors. theta energy: -44.355 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -564.571795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.571795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.761291 (E_RNA) where: Base-Base interactions energy: -420.724 where: short stacking energy: -153.805 Base-Backbone interact. energy: -1.519 local terms energy: -142.517764 where: bonds (distance) C4'-P energy: -25.259 bonds (distance) P-C4' energy: -29.588 flat angles C4'-P-C4' energy: -27.617 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -40.022 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: 4 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -541.115316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.115316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.669738 (E_RNA) where: Base-Base interactions energy: -416.063 where: short stacking energy: -147.982 Base-Backbone interact. energy: -0.225 local terms energy: -125.381973 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -15.315 flat angles C4'-P-C4' energy: -22.136 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -40.747 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -540.141595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.141595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.688128 (E_RNA) where: Base-Base interactions energy: -410.850 where: short stacking energy: -150.003 Base-Backbone interact. energy: 1.243 local terms energy: -131.080565 where: bonds (distance) C4'-P energy: -17.528 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: -40.426 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -529.256365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.256365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.830680 (E_RNA) where: Base-Base interactions energy: -386.537 where: short stacking energy: -143.676 Base-Backbone interact. energy: -0.423 local terms energy: -143.870359 where: bonds (distance) C4'-P energy: -30.741 bonds (distance) P-C4' energy: -18.056 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -42.533 Dist. restrs. and SS energy: 1.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -509.129994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.129994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.823774 (E_RNA) where: Base-Base interactions energy: -377.213 where: short stacking energy: -136.398 Base-Backbone interact. energy: -0.519 local terms energy: -133.091549 where: bonds (distance) C4'-P energy: -28.157 bonds (distance) P-C4' energy: -17.381 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -37.140 Dist. restrs. and SS energy: 1.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -496.410692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.410692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.950050 (E_RNA) where: Base-Base interactions energy: -369.332 where: short stacking energy: -131.589 Base-Backbone interact. energy: 0.726 local terms energy: -134.682298 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -27.286 flat angles P-C4'-P energy: -20.239 tors. eta vs tors. theta energy: -37.220 Dist. restrs. and SS energy: 6.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -393.099800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.099800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.967975 (E_RNA) where: Base-Base interactions energy: -303.685 where: short stacking energy: -102.638 Base-Backbone interact. energy: -0.905 local terms energy: -104.378119 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -21.924 flat angles C4'-P-C4' energy: -22.063 flat angles P-C4'-P energy: -13.826 tors. eta vs tors. theta energy: -24.155 Dist. restrs. and SS energy: 15.868 (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: 2 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -597.235224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.235224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.330116 (E_RNA) where: Base-Base interactions energy: -435.827 where: short stacking energy: -163.398 Base-Backbone interact. energy: -0.043 local terms energy: -161.772365 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -30.545 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -50.403 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -589.294944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.294944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.592588 (E_RNA) where: Base-Base interactions energy: -424.809 where: short stacking energy: -162.629 Base-Backbone interact. energy: -0.007 local terms energy: -164.776445 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -34.525 flat angles C4'-P-C4' energy: -27.810 flat angles P-C4'-P energy: -26.919 tors. eta vs tors. theta energy: -48.521 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -576.711498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.711498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.953398 (E_RNA) where: Base-Base interactions energy: -428.774 where: short stacking energy: -153.098 Base-Backbone interact. energy: 3.892 local terms energy: -152.071484 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -41.556 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: 1 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -547.269833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.269833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.697815 (E_RNA) where: Base-Base interactions energy: -408.841 where: short stacking energy: -143.526 Base-Backbone interact. energy: -1.154 local terms energy: -139.259031 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -23.390 flat angles C4'-P-C4' energy: -33.020 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -38.530 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -552.910799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.910799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.642166 (E_RNA) where: Base-Base interactions energy: -406.491 where: short stacking energy: -148.279 Base-Backbone interact. energy: 1.425 local terms energy: -148.575960 where: bonds (distance) C4'-P energy: -19.496 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -34.004 flat angles P-C4'-P energy: -26.190 tors. eta vs tors. theta energy: -43.125 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -539.580398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.580398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.013441 (E_RNA) where: Base-Base interactions energy: -409.473 where: short stacking energy: -149.981 Base-Backbone interact. energy: -0.745 local terms energy: -129.795562 where: bonds (distance) C4'-P energy: -18.336 bonds (distance) P-C4' energy: -24.305 flat angles C4'-P-C4' energy: -25.749 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -40.216 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -518.327447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.327447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.123344 (E_RNA) where: Base-Base interactions energy: -376.175 where: short stacking energy: -129.586 Base-Backbone interact. energy: 0.247 local terms energy: -144.196080 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -33.220 flat angles C4'-P-C4' energy: -27.262 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -39.118 Dist. restrs. and SS energy: 1.796 (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: 9 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -529.760192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.760192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.743423 (E_RNA) where: Base-Base interactions energy: -396.546 where: short stacking energy: -145.821 Base-Backbone interact. energy: 1.197 local terms energy: -135.394331 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -39.473 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -501.536423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.536423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.580153 (E_RNA) where: Base-Base interactions energy: -364.944 where: short stacking energy: -124.030 Base-Backbone interact. energy: -0.957 local terms energy: -137.679471 where: bonds (distance) C4'-P energy: -18.080 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -27.428 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -40.273 Dist. restrs. and SS energy: 2.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -397.978973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.978973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.829070 (E_RNA) where: Base-Base interactions energy: -298.930 where: short stacking energy: -102.459 Base-Backbone interact. energy: -1.085 local terms energy: -104.814026 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -19.658 flat angles C4'-P-C4' energy: -25.614 flat angles P-C4'-P energy: -9.760 tors. eta vs tors. theta energy: -24.781 Dist. restrs. and SS energy: 6.850 (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: 2 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -601.291055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.291055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.457842 (E_RNA) where: Base-Base interactions energy: -434.888 where: short stacking energy: -166.721 Base-Backbone interact. energy: -0.561 local terms energy: -166.009018 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -29.017 flat angles C4'-P-C4' energy: -35.263 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -51.523 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: 8 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -590.612713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.612713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.068217 (E_RNA) where: Base-Base interactions energy: -425.060 where: short stacking energy: -161.739 Base-Backbone interact. energy: -0.046 local terms energy: -165.961873 where: bonds (distance) C4'-P energy: -30.183 bonds (distance) P-C4' energy: -29.193 flat angles C4'-P-C4' energy: -33.532 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -50.621 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: 10 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -572.900977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.900977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.481834 (E_RNA) where: Base-Base interactions energy: -426.470 where: short stacking energy: -156.390 Base-Backbone interact. energy: 0.340 local terms energy: -147.351716 where: bonds (distance) C4'-P energy: -29.478 bonds (distance) P-C4' energy: -20.467 flat angles C4'-P-C4' energy: -29.090 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -43.940 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -545.891994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.891994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.370371 (E_RNA) where: Base-Base interactions energy: -410.350 where: short stacking energy: -149.407 Base-Backbone interact. energy: -1.198 local terms energy: -134.822435 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -38.025 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: 5, replica: 1 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -545.105358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.105358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.577158 (E_RNA) where: Base-Base interactions energy: -406.963 where: short stacking energy: -148.180 Base-Backbone interact. energy: 0.661 local terms energy: -139.275615 where: bonds (distance) C4'-P energy: -19.626 bonds (distance) P-C4' energy: -23.305 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -40.749 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -542.599256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.599256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.233048 (E_RNA) where: Base-Base interactions energy: -395.812 where: short stacking energy: -142.451 Base-Backbone interact. energy: -0.793 local terms energy: -146.628083 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -33.850 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -37.175 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -534.705029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.705029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.027593 (E_RNA) where: Base-Base interactions energy: -401.705 where: short stacking energy: -142.975 Base-Backbone interact. energy: 0.453 local terms energy: -134.776126 where: bonds (distance) C4'-P energy: -18.639 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -38.238 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -513.791278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.791278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.194251 (E_RNA) where: Base-Base interactions energy: -381.213 where: short stacking energy: -132.005 Base-Backbone interact. energy: 1.214 local terms energy: -136.195053 where: bonds (distance) C4'-P energy: -28.443 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -24.884 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: -38.807 Dist. restrs. and SS energy: 2.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -525.437789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.437789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.591810 (E_RNA) where: Base-Base interactions energy: -391.650 where: short stacking energy: -139.820 Base-Backbone interact. energy: -0.556 local terms energy: -134.385673 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -24.616 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -38.032 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: 10, replica: 5 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -399.447194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.447194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.602115 (E_RNA) where: Base-Base interactions energy: -299.103 where: short stacking energy: -109.847 Base-Backbone interact. energy: 0.494 local terms energy: -109.993210 where: bonds (distance) C4'-P energy: -18.729 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -19.163 flat angles P-C4'-P energy: -14.198 tors. eta vs tors. theta energy: -32.183 Dist. restrs. and SS energy: 9.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -602.082588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.082588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.177900 (E_RNA) where: Base-Base interactions energy: -433.197 where: short stacking energy: -166.892 Base-Backbone interact. energy: -0.003 local terms energy: -169.096507 where: bonds (distance) C4'-P energy: -30.526 bonds (distance) P-C4' energy: -31.547 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -53.927 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -585.687040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.687040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.903382 (E_RNA) where: Base-Base interactions energy: -431.860 where: short stacking energy: -162.758 Base-Backbone interact. energy: -0.012 local terms energy: -154.031082 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -50.670 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: 10 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -577.970243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.970243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.332507 (E_RNA) where: Base-Base interactions energy: -418.999 where: short stacking energy: -150.844 Base-Backbone interact. energy: 0.626 local terms energy: -159.959719 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -36.893 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -44.509 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: 3 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -546.903915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.903915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.814829 (E_RNA) where: Base-Base interactions energy: -403.037 where: short stacking energy: -151.100 Base-Backbone interact. energy: 3.631 local terms energy: -148.409234 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -32.076 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -15.975 tors. eta vs tors. theta energy: -42.593 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: 1 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -556.322351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.322351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.984601 (E_RNA) where: Base-Base interactions energy: -415.155 where: short stacking energy: -151.657 Base-Backbone interact. energy: -0.107 local terms energy: -141.722941 where: bonds (distance) C4'-P energy: -19.489 bonds (distance) P-C4' energy: -30.407 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -40.371 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -545.370151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.370151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.534595 (E_RNA) where: Base-Base interactions energy: -407.977 where: short stacking energy: -151.660 Base-Backbone interact. energy: -0.805 local terms energy: -137.752491 where: bonds (distance) C4'-P energy: -28.509 bonds (distance) P-C4' energy: -19.681 flat angles C4'-P-C4' energy: -25.310 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -41.559 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: 7, replica: 4 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -530.808187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.808187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.145405 (E_RNA) where: Base-Base interactions energy: -391.610 where: short stacking energy: -143.953 Base-Backbone interact. energy: 0.402 local terms energy: -139.937659 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -21.898 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -40.019 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -510.770868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.770868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.439977 (E_RNA) where: Base-Base interactions energy: -384.879 where: short stacking energy: -141.292 Base-Backbone interact. energy: -1.054 local terms energy: -125.507232 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -23.706 flat angles C4'-P-C4' energy: -23.819 flat angles P-C4'-P energy: -18.022 tors. eta vs tors. theta energy: -35.215 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: 9, replica: 7 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -523.121231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.121231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.340335 (E_RNA) where: Base-Base interactions energy: -397.138 where: short stacking energy: -137.092 Base-Backbone interact. energy: 0.148 local terms energy: -127.417174 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -11.009 tors. eta vs tors. theta energy: -37.665 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -389.116459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.116459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.588016 (E_RNA) where: Base-Base interactions energy: -280.809 where: short stacking energy: -94.946 Base-Backbone interact. energy: 0.375 local terms energy: -119.154231 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -31.039 flat angles C4'-P-C4' energy: -23.341 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -23.501 Dist. restrs. and SS energy: 10.472 (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: 201 Temperature: 0.900000 Total energy: -589.200343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.200343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.707631 (E_RNA) where: Base-Base interactions energy: -434.665 where: short stacking energy: -165.746 Base-Backbone interact. energy: -0.005 local terms energy: -155.038074 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -50.383 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: 2, replica: 10 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -587.427984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.427984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.655538 (E_RNA) where: Base-Base interactions energy: -427.882 where: short stacking energy: -154.598 Base-Backbone interact. energy: 0.444 local terms energy: -160.217120 where: bonds (distance) C4'-P energy: -31.817 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -42.673 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -603.198689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.198689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.635612 (E_RNA) where: Base-Base interactions energy: -431.172 where: short stacking energy: -164.538 Base-Backbone interact. energy: -0.002 local terms energy: -172.461293 where: bonds (distance) C4'-P energy: -31.790 bonds (distance) P-C4' energy: -30.112 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -51.981 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -547.708391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.708391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.535049 (E_RNA) where: Base-Base interactions energy: -404.725 where: short stacking energy: -140.811 Base-Backbone interact. energy: -1.353 local terms energy: -142.457096 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -40.583 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: 5, replica: 3 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -548.525234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.525234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.881341 (E_RNA) where: Base-Base interactions energy: -403.631 where: short stacking energy: -147.996 Base-Backbone interact. energy: -0.020 local terms energy: -145.229544 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -38.340 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: 6, replica: 6 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -526.254030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.254030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.293864 (E_RNA) where: Base-Base interactions energy: -399.722 where: short stacking energy: -142.780 Base-Backbone interact. energy: -1.914 local terms energy: -125.658015 where: bonds (distance) C4'-P energy: -20.051 bonds (distance) P-C4' energy: -19.511 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -38.504 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: 7, replica: 4 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -509.616342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.616342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.002683 (E_RNA) where: Base-Base interactions energy: -371.706 where: short stacking energy: -143.531 Base-Backbone interact. energy: -1.420 local terms energy: -137.875941 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -20.272 flat angles C4'-P-C4' energy: -26.415 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -41.324 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -513.079464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.079464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.048338 (E_RNA) where: Base-Base interactions energy: -389.931 where: short stacking energy: -137.018 Base-Backbone interact. energy: 0.283 local terms energy: -125.356073 where: bonds (distance) C4'-P energy: -21.098 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -26.083 flat angles P-C4'-P energy: -14.550 tors. eta vs tors. theta energy: -36.828 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.955 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -513.574693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.574693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.982913 (E_RNA) where: Base-Base interactions energy: -386.019 where: short stacking energy: -136.372 Base-Backbone interact. energy: -0.868 local terms energy: -127.095956 where: bonds (distance) C4'-P energy: -16.187 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -16.104 tors. eta vs tors. theta energy: -37.813 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: 10, replica: 5 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -366.932681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.932681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.898536 (E_RNA) where: Base-Base interactions energy: -275.094 where: short stacking energy: -96.260 Base-Backbone interact. energy: 0.898 local terms energy: -112.702231 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -24.519 flat angles P-C4'-P energy: -13.943 tors. eta vs tors. theta energy: -26.652 Dist. restrs. and SS energy: 19.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -595.313174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.313174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.691618 (E_RNA) where: Base-Base interactions energy: -429.037 where: short stacking energy: -167.690 Base-Backbone interact. energy: -0.284 local terms energy: -166.370944 where: bonds (distance) C4'-P energy: -27.330 bonds (distance) P-C4' energy: -32.280 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -27.306 tors. eta vs tors. theta energy: -49.553 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: 10 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -580.970648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.970648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.289292 (E_RNA) where: Base-Base interactions energy: -425.603 where: short stacking energy: -159.407 Base-Backbone interact. energy: -0.204 local terms energy: -155.482189 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -43.378 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -591.633003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.633003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.852076 (E_RNA) where: Base-Base interactions energy: -431.616 where: short stacking energy: -164.942 Base-Backbone interact. energy: 0.414 local terms energy: -160.650298 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -26.079 tors. eta vs tors. theta energy: -52.024 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -550.830502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.830502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.423682 (E_RNA) where: Base-Base interactions energy: -424.513 where: short stacking energy: -149.251 Base-Backbone interact. energy: -0.829 local terms energy: -126.081579 where: bonds (distance) C4'-P energy: -19.891 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -28.514 flat angles P-C4'-P energy: -15.330 tors. eta vs tors. theta energy: -37.659 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -551.767084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.767084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.077658 (E_RNA) where: Base-Base interactions energy: -411.644 where: short stacking energy: -141.135 Base-Backbone interact. energy: -0.393 local terms energy: -140.041057 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -39.221 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -535.457514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.457514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.388517 (E_RNA) where: Base-Base interactions energy: -399.724 where: short stacking energy: -145.316 Base-Backbone interact. energy: 2.904 local terms energy: -139.568664 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -39.436 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: 7, replica: 7 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -528.048544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.048544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.197528 (E_RNA) where: Base-Base interactions energy: -384.290 where: short stacking energy: -137.388 Base-Backbone interact. energy: 1.951 local terms energy: -146.859431 where: bonds (distance) C4'-P energy: -26.833 bonds (distance) P-C4' energy: -29.247 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -39.426 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: 4 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -521.118335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.118335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.691930 (E_RNA) where: Base-Base interactions energy: -394.434 where: short stacking energy: -144.878 Base-Backbone interact. energy: 1.416 local terms energy: -128.674202 where: bonds (distance) C4'-P energy: -21.575 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -20.824 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -38.078 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -502.463571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.463571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.974169 (E_RNA) where: Base-Base interactions energy: -371.580 where: short stacking energy: -128.588 Base-Backbone interact. energy: 1.222 local terms energy: -133.615878 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -26.118 flat angles P-C4'-P energy: -17.171 tors. eta vs tors. theta energy: -38.837 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -383.685761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.685761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.947115 (E_RNA) where: Base-Base interactions energy: -285.786 where: short stacking energy: -93.545 Base-Backbone interact. energy: 7.211 local terms energy: -110.372298 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -23.312 flat angles P-C4'-P energy: -13.377 tors. eta vs tors. theta energy: -25.343 Dist. restrs. and SS energy: 5.261 (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: 2 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -594.680522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.680522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.728434 (E_RNA) where: Base-Base interactions energy: -441.533 where: short stacking energy: -168.918 Base-Backbone interact. energy: -0.002 local terms energy: -153.310990 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -49.187 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -596.728919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.728919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.145226 (E_RNA) where: Base-Base interactions energy: -435.942 where: short stacking energy: -166.251 Base-Backbone interact. energy: -0.005 local terms energy: -161.198348 where: bonds (distance) C4'-P energy: -28.519 bonds (distance) P-C4' energy: -27.679 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -49.449 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -572.396300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.396300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.659416 (E_RNA) where: Base-Base interactions energy: -426.910 where: short stacking energy: -158.775 Base-Backbone interact. energy: -0.154 local terms energy: -145.594740 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -42.702 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: 1 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -554.416001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.416001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.626416 (E_RNA) where: Base-Base interactions energy: -421.417 where: short stacking energy: -148.229 Base-Backbone interact. energy: -0.367 local terms energy: -133.257344 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -17.352 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -39.776 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -574.677316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.677316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.534537 (E_RNA) where: Base-Base interactions energy: -418.987 where: short stacking energy: -148.321 Base-Backbone interact. energy: -0.568 local terms energy: -155.979394 where: bonds (distance) C4'-P energy: -31.085 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -39.455 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -537.720335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.720335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.269844 (E_RNA) where: Base-Base interactions energy: -407.547 where: short stacking energy: -146.814 Base-Backbone interact. energy: 0.152 local terms energy: -130.874216 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -20.254 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -18.421 tors. eta vs tors. theta energy: -39.313 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -528.170718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.170718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.736019 (E_RNA) where: Base-Base interactions energy: -392.701 where: short stacking energy: -135.734 Base-Backbone interact. energy: -0.319 local terms energy: -135.716246 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -28.634 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -41.842 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -505.139103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.139103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.650495 (E_RNA) where: Base-Base interactions energy: -384.833 where: short stacking energy: -135.028 Base-Backbone interact. energy: 2.974 local terms energy: -124.054071 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -20.178 flat angles C4'-P-C4' energy: -25.247 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -34.711 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -505.455717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.455717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.778211 (E_RNA) where: Base-Base interactions energy: -379.788 where: short stacking energy: -135.650 Base-Backbone interact. energy: -0.031 local terms energy: -127.389823 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -21.139 flat angles C4'-P-C4' energy: -24.904 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: -37.650 Dist. restrs. and SS energy: 1.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -394.003079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.003079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.520137 (E_RNA) where: Base-Base interactions energy: -299.487 where: short stacking energy: -102.405 Base-Backbone interact. energy: -1.082 local terms energy: -102.950747 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -22.954 flat angles C4'-P-C4' energy: -22.664 flat angles P-C4'-P energy: -12.130 tors. eta vs tors. theta energy: -24.304 Dist. restrs. and SS energy: 9.517 (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: 8 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -603.475818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.475818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.520360 (E_RNA) where: Base-Base interactions energy: -439.742 where: short stacking energy: -165.898 Base-Backbone interact. energy: -0.159 local terms energy: -163.618635 where: bonds (distance) C4'-P energy: -28.846 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -49.136 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -586.650263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.650263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.893494 (E_RNA) where: Base-Base interactions energy: -436.842 where: short stacking energy: -162.153 Base-Backbone interact. energy: -0.007 local terms energy: -150.167074 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -26.483 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -48.771 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -564.074581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.074581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.245965 (E_RNA) where: Base-Base interactions energy: -424.515 where: short stacking energy: -150.926 Base-Backbone interact. energy: 3.072 local terms energy: -142.803334 where: bonds (distance) C4'-P energy: -28.326 bonds (distance) P-C4' energy: -22.851 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -39.393 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: 10 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -562.595831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.595831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.317865 (E_RNA) where: Base-Base interactions energy: -412.336 where: short stacking energy: -153.949 Base-Backbone interact. energy: -0.851 local terms energy: -150.131226 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -26.447 tors. eta vs tors. theta energy: -39.289 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: 5, replica: 3 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -548.068672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.068672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.705812 (E_RNA) where: Base-Base interactions energy: -401.404 where: short stacking energy: -140.559 Base-Backbone interact. energy: -0.914 local terms energy: -146.387400 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -29.062 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -40.865 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -543.252283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.252283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.842339 (E_RNA) where: Base-Base interactions energy: -400.961 where: short stacking energy: -144.326 Base-Backbone interact. energy: 0.265 local terms energy: -143.146245 where: bonds (distance) C4'-P energy: -29.817 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -15.630 tors. eta vs tors. theta energy: -39.689 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -517.835717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.835717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.640482 (E_RNA) where: Base-Base interactions energy: -390.819 where: short stacking energy: -134.884 Base-Backbone interact. energy: -1.137 local terms energy: -126.684658 where: bonds (distance) C4'-P energy: -17.883 bonds (distance) P-C4' energy: -22.711 flat angles C4'-P-C4' energy: -26.636 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -39.201 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -500.849224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.849224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.883352 (E_RNA) where: Base-Base interactions energy: -371.276 where: short stacking energy: -127.908 Base-Backbone interact. energy: -0.992 local terms energy: -129.615287 where: bonds (distance) C4'-P energy: -17.297 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -23.625 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -36.379 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -499.124038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.124038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.429072 (E_RNA) where: Base-Base interactions energy: -369.077 where: short stacking energy: -133.536 Base-Backbone interact. energy: -0.469 local terms energy: -133.566487 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -22.729 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -37.662 Dist. restrs. and SS energy: 3.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.683 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -433.382154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.382154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.686022 (E_RNA) where: Base-Base interactions energy: -318.043 where: short stacking energy: -106.525 Base-Backbone interact. energy: 1.752 local terms energy: -125.395724 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -25.185 flat angles P-C4'-P energy: -26.422 tors. eta vs tors. theta energy: -26.588 Dist. restrs. and SS energy: 8.304 (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: 8 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -596.838717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.838717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.990452 (E_RNA) where: Base-Base interactions energy: -430.148 where: short stacking energy: -159.604 Base-Backbone interact. energy: -0.159 local terms energy: -166.683477 where: bonds (distance) C4'-P energy: -26.712 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -37.115 flat angles P-C4'-P energy: -26.885 tors. eta vs tors. theta energy: -50.196 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: 2 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -582.206023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.206023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.559444 (E_RNA) where: Base-Base interactions energy: -426.794 where: short stacking energy: -163.105 Base-Backbone interact. energy: -0.023 local terms energy: -157.061206 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -50.941 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.319 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -561.920502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.920502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.430903 (E_RNA) where: Base-Base interactions energy: -408.992 where: short stacking energy: -150.795 Base-Backbone interact. energy: -0.122 local terms energy: -153.316521 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -32.410 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -40.652 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -565.075326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.075326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.409973 (E_RNA) where: Base-Base interactions energy: -407.114 where: short stacking energy: -146.510 Base-Backbone interact. energy: 2.857 local terms energy: -161.152828 where: bonds (distance) C4'-P energy: -29.366 bonds (distance) P-C4' energy: -33.174 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -27.013 tors. eta vs tors. theta energy: -40.712 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: 205 Temperature: 1.100000 Total energy: -552.017776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.017776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.136359 (E_RNA) where: Base-Base interactions energy: -424.943 where: short stacking energy: -152.485 Base-Backbone interact. energy: -0.291 local terms energy: -126.902782 where: bonds (distance) C4'-P energy: -19.844 bonds (distance) P-C4' energy: -20.345 flat angles C4'-P-C4' energy: -24.565 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -43.554 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: 6 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -539.318432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.318432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.630846 (E_RNA) where: Base-Base interactions energy: -406.657 where: short stacking energy: -145.606 Base-Backbone interact. energy: 4.617 local terms energy: -137.590992 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -40.423 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: 7 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -529.647341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.647341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.987560 (E_RNA) where: Base-Base interactions energy: -393.438 where: short stacking energy: -144.287 Base-Backbone interact. energy: -0.114 local terms energy: -137.435818 where: bonds (distance) C4'-P energy: -17.806 bonds (distance) P-C4' energy: -21.589 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -40.629 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: 8, replica: 4 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -510.853506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.853506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.686098 (E_RNA) where: Base-Base interactions energy: -382.505 where: short stacking energy: -134.033 Base-Backbone interact. energy: -1.197 local terms energy: -128.984883 where: bonds (distance) C4'-P energy: -17.269 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -21.692 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -40.587 Dist. restrs. and SS energy: 1.833 (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: 9 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -499.971224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.971224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.570438 (E_RNA) where: Base-Base interactions energy: -373.273 where: short stacking energy: -136.429 Base-Backbone interact. energy: 0.079 local terms energy: -128.376356 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -23.435 flat angles C4'-P-C4' energy: -25.825 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -38.014 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: 10, replica: 5 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -424.519991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.519991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.195543 (E_RNA) where: Base-Base interactions energy: -327.338 where: short stacking energy: -113.599 Base-Backbone interact. energy: 5.985 local terms energy: -107.842766 where: bonds (distance) C4'-P energy: -17.640 bonds (distance) P-C4' energy: -19.587 flat angles C4'-P-C4' energy: -27.864 flat angles P-C4'-P energy: -17.174 tors. eta vs tors. theta energy: -25.578 Dist. restrs. and SS energy: 4.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -605.106290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.106290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.235004 (E_RNA) where: Base-Base interactions energy: -432.385 where: short stacking energy: -162.774 Base-Backbone interact. energy: -0.001 local terms energy: -172.849499 where: bonds (distance) C4'-P energy: -34.395 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -33.567 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -50.451 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: 2 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -579.345863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.345863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.749766 (E_RNA) where: Base-Base interactions energy: -423.106 where: short stacking energy: -159.050 Base-Backbone interact. energy: -0.002 local terms energy: -156.983222 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -48.077 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -547.153896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.153896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.577837 (E_RNA) where: Base-Base interactions energy: -407.429 where: short stacking energy: -143.317 Base-Backbone interact. energy: -0.369 local terms energy: -139.780187 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -26.287 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -38.068 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: 1 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -551.640650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.640650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.110297 (E_RNA) where: Base-Base interactions energy: -417.334 where: short stacking energy: -151.318 Base-Backbone interact. energy: 3.328 local terms energy: -138.104064 where: bonds (distance) C4'-P energy: -18.410 bonds (distance) P-C4' energy: -23.486 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -40.720 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: 5, replica: 10 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -563.195110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.195110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.523634 (E_RNA) where: Base-Base interactions energy: -425.941 where: short stacking energy: -153.145 Base-Backbone interact. energy: 0.429 local terms energy: -138.010915 where: bonds (distance) C4'-P energy: -13.759 bonds (distance) P-C4' energy: -34.462 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -18.816 tors. eta vs tors. theta energy: -40.641 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -515.608512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.608512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.367336 (E_RNA) where: Base-Base interactions energy: -399.176 where: short stacking energy: -138.289 Base-Backbone interact. energy: 1.861 local terms energy: -119.052575 where: bonds (distance) C4'-P energy: -17.320 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -20.512 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -39.441 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -514.909064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.909064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.586839 (E_RNA) where: Base-Base interactions energy: -387.629 where: short stacking energy: -140.759 Base-Backbone interact. energy: 2.177 local terms energy: -133.134745 where: bonds (distance) C4'-P energy: -17.965 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -27.968 flat angles P-C4'-P energy: -17.330 tors. eta vs tors. theta energy: -41.584 Dist. restrs. and SS energy: 3.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -510.016504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.016504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.763415 (E_RNA) where: Base-Base interactions energy: -378.654 where: short stacking energy: -137.442 Base-Backbone interact. energy: -0.161 local terms energy: -133.948562 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -21.328 flat angles C4'-P-C4' energy: -26.372 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -41.367 Dist. restrs. and SS energy: 2.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -491.193926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.193926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.938953 (E_RNA) where: Base-Base interactions energy: -379.100 where: short stacking energy: -139.410 Base-Backbone interact. energy: 2.069 local terms energy: -115.907443 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -14.858 flat angles C4'-P-C4' energy: -21.512 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -36.992 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: 10, replica: 5 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -376.778611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.778611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.514603 (E_RNA) where: Base-Base interactions energy: -283.751 where: short stacking energy: -106.842 Base-Backbone interact. energy: 2.620 local terms energy: -106.382785 where: bonds (distance) C4'-P energy: -19.907 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -27.072 flat angles P-C4'-P energy: -13.002 tors. eta vs tors. theta energy: -22.315 Dist. restrs. and SS energy: 10.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -596.808614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.808614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.257086 (E_RNA) where: Base-Base interactions energy: -437.861 where: short stacking energy: -165.911 Base-Backbone interact. energy: -0.001 local terms energy: -159.396005 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -51.148 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: 2 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -589.491735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.491735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.634962 (E_RNA) where: Base-Base interactions energy: -426.701 where: short stacking energy: -161.774 Base-Backbone interact. energy: -0.249 local terms energy: -162.685370 where: bonds (distance) C4'-P energy: -30.056 bonds (distance) P-C4' energy: -30.469 flat angles C4'-P-C4' energy: -33.576 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -47.846 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: 3 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -558.637396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.637396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.912498 (E_RNA) where: Base-Base interactions energy: -414.411 where: short stacking energy: -151.499 Base-Backbone interact. energy: -0.103 local terms energy: -144.398416 where: bonds (distance) C4'-P energy: -26.741 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -40.446 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -566.628789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.628789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.071825 (E_RNA) where: Base-Base interactions energy: -418.084 where: short stacking energy: -154.656 Base-Backbone interact. energy: -0.173 local terms energy: -148.814705 where: bonds (distance) C4'-P energy: -22.627 bonds (distance) P-C4' energy: -28.345 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -44.524 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -554.986139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.986139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.204884 (E_RNA) where: Base-Base interactions energy: -404.245 where: short stacking energy: -143.856 Base-Backbone interact. energy: -0.626 local terms energy: -150.333485 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -29.574 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -41.098 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: 4 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -542.667219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.667219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.963999 (E_RNA) where: Base-Base interactions energy: -403.740 where: short stacking energy: -153.766 Base-Backbone interact. energy: 0.687 local terms energy: -140.910223 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -22.997 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -39.653 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -519.648082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.648082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.028315 (E_RNA) where: Base-Base interactions energy: -392.532 where: short stacking energy: -138.104 Base-Backbone interact. energy: 1.736 local terms energy: -129.232318 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -23.018 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -37.034 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: 9 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -520.450034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.450034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.943659 (E_RNA) where: Base-Base interactions energy: -388.808 where: short stacking energy: -134.838 Base-Backbone interact. energy: -0.040 local terms energy: -133.095732 where: bonds (distance) C4'-P energy: -17.040 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -26.375 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -42.117 Dist. restrs. and SS energy: 1.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -503.428463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.428463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.833636 (E_RNA) where: Base-Base interactions energy: -381.806 where: short stacking energy: -133.851 Base-Backbone interact. energy: 0.571 local terms energy: -123.598691 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -26.414 flat angles P-C4'-P energy: -7.472 tors. eta vs tors. theta energy: -36.185 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: 10, replica: 5 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -386.662601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.662601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.244525 (E_RNA) where: Base-Base interactions energy: -291.112 where: short stacking energy: -101.333 Base-Backbone interact. energy: 0.079 local terms energy: -101.211310 where: bonds (distance) C4'-P energy: -16.346 bonds (distance) P-C4' energy: -20.430 flat angles C4'-P-C4' energy: -24.635 flat angles P-C4'-P energy: -16.062 tors. eta vs tors. theta energy: -23.738 Dist. restrs. and SS energy: 5.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -585.272825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.272825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.323077 (E_RNA) where: Base-Base interactions energy: -427.958 where: short stacking energy: -158.673 Base-Backbone interact. energy: -0.015 local terms energy: -157.350323 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -47.952 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: 208 Temperature: 0.950000 Total energy: -594.461291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.461291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.546705 (E_RNA) where: Base-Base interactions energy: -427.361 where: short stacking energy: -161.237 Base-Backbone interact. energy: -0.001 local terms energy: -167.184615 where: bonds (distance) C4'-P energy: -27.706 bonds (distance) P-C4' energy: -30.086 flat angles C4'-P-C4' energy: -33.824 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -50.598 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -557.980597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.980597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.446858 (E_RNA) where: Base-Base interactions energy: -413.266 where: short stacking energy: -142.740 Base-Backbone interact. energy: 0.290 local terms energy: -145.471256 where: bonds (distance) C4'-P energy: -25.455 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -41.012 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -545.422578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.422578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.932867 (E_RNA) where: Base-Base interactions energy: -403.437 where: short stacking energy: -147.203 Base-Backbone interact. energy: -1.411 local terms energy: -142.085652 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -33.474 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -40.522 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -546.655850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.655850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.949331 (E_RNA) where: Base-Base interactions energy: -412.444 where: short stacking energy: -147.923 Base-Backbone interact. energy: -0.887 local terms energy: -133.617897 where: bonds (distance) C4'-P energy: -20.081 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -36.692 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: 208 Temperature: 1.150000 Total energy: -526.673450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.673450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.109066 (E_RNA) where: Base-Base interactions energy: -391.652 where: short stacking energy: -141.662 Base-Backbone interact. energy: -0.017 local terms energy: -135.439522 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -21.581 flat angles C4'-P-C4' energy: -28.167 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -38.014 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -520.829221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.829221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.643831 (E_RNA) where: Base-Base interactions energy: -391.143 where: short stacking energy: -140.091 Base-Backbone interact. energy: 1.051 local terms energy: -131.551560 where: bonds (distance) C4'-P energy: -25.313 bonds (distance) P-C4' energy: -24.573 flat angles C4'-P-C4' energy: -25.634 flat angles P-C4'-P energy: -18.364 tors. eta vs tors. theta energy: -37.669 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -508.561942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.561942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.050349 (E_RNA) where: Base-Base interactions energy: -369.772 where: short stacking energy: -130.854 Base-Backbone interact. energy: -2.524 local terms energy: -137.753765 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -25.525 tors. eta vs tors. theta energy: -37.098 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -513.789728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.789728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.127101 (E_RNA) where: Base-Base interactions energy: -373.737 where: short stacking energy: -126.272 Base-Backbone interact. energy: 3.537 local terms energy: -144.926681 where: bonds (distance) C4'-P energy: -18.574 bonds (distance) P-C4' energy: -32.654 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -26.401 tors. eta vs tors. theta energy: -37.145 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -409.537533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.537533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.085303 (E_RNA) where: Base-Base interactions energy: -307.812 where: short stacking energy: -106.586 Base-Backbone interact. energy: 2.341 local terms energy: -110.614745 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -16.621 tors. eta vs tors. theta energy: -19.594 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: 1, replica: 2 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -596.354482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.354482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.570424 (E_RNA) where: Base-Base interactions energy: -427.130 where: short stacking energy: -157.040 Base-Backbone interact. energy: -0.001 local terms energy: -169.439362 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -31.919 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -26.731 tors. eta vs tors. theta energy: -49.223 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -591.785756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.785756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.914516 (E_RNA) where: Base-Base interactions energy: -426.052 where: short stacking energy: -158.297 Base-Backbone interact. energy: -0.047 local terms energy: -165.815554 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -29.349 flat angles C4'-P-C4' energy: -33.629 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -51.566 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: 10 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -562.481027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.481027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.061031 (E_RNA) where: Base-Base interactions energy: -409.545 where: short stacking energy: -153.154 Base-Backbone interact. energy: -0.140 local terms energy: -153.375984 where: bonds (distance) C4'-P energy: -28.105 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -34.426 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -42.084 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: 4, replica: 1 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -555.774186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.774186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.010868 (E_RNA) where: Base-Base interactions energy: -411.533 where: short stacking energy: -151.773 Base-Backbone interact. energy: -0.525 local terms energy: -144.952567 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -21.938 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -40.203 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: 5, replica: 3 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -543.523889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.523889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.477242 (E_RNA) where: Base-Base interactions energy: -407.644 where: short stacking energy: -145.592 Base-Backbone interact. energy: 0.199 local terms energy: -137.032079 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -28.852 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -16.973 tors. eta vs tors. theta energy: -39.168 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -536.179764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.179764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.055033 (E_RNA) where: Base-Base interactions energy: -408.607 where: short stacking energy: -149.545 Base-Backbone interact. energy: 4.187 local terms energy: -132.635520 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -28.124 flat angles C4'-P-C4' energy: -26.380 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -38.969 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: 9 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -521.995666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.995666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.657341 (E_RNA) where: Base-Base interactions energy: -387.147 where: short stacking energy: -135.158 Base-Backbone interact. energy: -0.114 local terms energy: -136.396466 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -19.082 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -41.606 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -521.356737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.356737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.611440 (E_RNA) where: Base-Base interactions energy: -378.257 where: short stacking energy: -132.880 Base-Backbone interact. energy: -0.699 local terms energy: -143.741517 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -34.490 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -17.794 tors. eta vs tors. theta energy: -36.520 Dist. restrs. and SS energy: 1.255 (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: 7 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -487.567125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.567125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.285232 (E_RNA) where: Base-Base interactions energy: -362.286 where: short stacking energy: -127.907 Base-Backbone interact. energy: 0.589 local terms energy: -127.589069 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -18.819 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -40.584 Dist. restrs. and SS energy: 1.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -429.805523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.805523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.898449 (E_RNA) where: Base-Base interactions energy: -325.169 where: short stacking energy: -118.653 Base-Backbone interact. energy: 2.837 local terms energy: -114.566291 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -27.277 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -25.458 Dist. restrs. and SS energy: 7.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -598.370480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.370480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.541064 (E_RNA) where: Base-Base interactions energy: -435.500 where: short stacking energy: -160.615 Base-Backbone interact. energy: -0.041 local terms energy: -162.999952 where: bonds (distance) C4'-P energy: -27.409 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -27.691 tors. eta vs tors. theta energy: -49.686 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: 2 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -588.137266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.137266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.217265 (E_RNA) where: Base-Base interactions energy: -432.724 where: short stacking energy: -163.548 Base-Backbone interact. energy: -0.013 local terms energy: -155.479345 where: bonds (distance) C4'-P energy: -25.438 bonds (distance) P-C4' energy: -31.622 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -20.212 tors. eta vs tors. theta energy: -49.035 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: 3, replica: 1 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -562.097265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.097265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.530860 (E_RNA) where: Base-Base interactions energy: -418.272 where: short stacking energy: -149.999 Base-Backbone interact. energy: -0.288 local terms energy: -143.971634 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -30.901 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -40.230 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: 10 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -567.698404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.698404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.001094 (E_RNA) where: Base-Base interactions energy: -428.163 where: short stacking energy: -159.111 Base-Backbone interact. energy: 1.561 local terms energy: -141.399115 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -43.033 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: 4 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -543.776326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.776326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.576154 (E_RNA) where: Base-Base interactions energy: -404.576 where: short stacking energy: -145.052 Base-Backbone interact. energy: -1.758 local terms energy: -138.242458 where: bonds (distance) C4'-P energy: -32.133 bonds (distance) P-C4' energy: -16.590 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -40.243 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -535.801666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.801666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.102987 (E_RNA) where: Base-Base interactions energy: -404.674 where: short stacking energy: -143.706 Base-Backbone interact. energy: 1.872 local terms energy: -133.300249 where: bonds (distance) C4'-P energy: -15.271 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -38.065 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: 6 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -524.497607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.497607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.655454 (E_RNA) where: Base-Base interactions energy: -385.229 where: short stacking energy: -139.841 Base-Backbone interact. energy: 0.906 local terms energy: -141.331931 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -31.087 flat angles C4'-P-C4' energy: -28.634 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: -38.669 Dist. restrs. and SS energy: 1.158 (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: 9 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -503.572046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.572046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.271064 (E_RNA) where: Base-Base interactions energy: -386.069 where: short stacking energy: -139.561 Base-Backbone interact. energy: 1.621 local terms energy: -119.823697 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -18.115 flat angles C4'-P-C4' energy: -26.651 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -37.049 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: 7 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -506.247119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.247119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.936749 (E_RNA) where: Base-Base interactions energy: -369.835 where: short stacking energy: -139.122 Base-Backbone interact. energy: -1.007 local terms energy: -138.094535 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -38.940 Dist. restrs. and SS energy: 2.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -418.541360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.541360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.780132 (E_RNA) where: Base-Base interactions energy: -321.488 where: short stacking energy: -112.302 Base-Backbone interact. energy: -0.204 local terms energy: -103.087724 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -18.412 flat angles C4'-P-C4' energy: -23.981 flat angles P-C4'-P energy: -13.114 tors. eta vs tors. theta energy: -21.031 Dist. restrs. and SS energy: 6.239 (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: 8 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -596.579666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.579666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.044355 (E_RNA) where: Base-Base interactions energy: -424.480 where: short stacking energy: -162.025 Base-Backbone interact. energy: -0.000 local terms energy: -172.563892 where: bonds (distance) C4'-P energy: -33.864 bonds (distance) P-C4' energy: -31.314 flat angles C4'-P-C4' energy: -34.420 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -50.975 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: 2 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -589.033239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.033239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.309941 (E_RNA) where: Base-Base interactions energy: -430.097 where: short stacking energy: -161.227 Base-Backbone interact. energy: -0.010 local terms energy: -159.202312 where: bonds (distance) C4'-P energy: -25.318 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -35.321 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -48.194 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: 1 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -572.985813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.985813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.275907 (E_RNA) where: Base-Base interactions energy: -434.654 where: short stacking energy: -154.896 Base-Backbone interact. energy: 0.787 local terms energy: -139.408949 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -41.101 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -543.543391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.543391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.022449 (E_RNA) where: Base-Base interactions energy: -399.518 where: short stacking energy: -138.465 Base-Backbone interact. energy: -1.362 local terms energy: -143.142511 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -37.596 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: 10 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -562.227674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.227674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.561290 (E_RNA) where: Base-Base interactions energy: -414.269 where: short stacking energy: -150.891 Base-Backbone interact. energy: -0.082 local terms energy: -148.210649 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -30.517 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -18.703 tors. eta vs tors. theta energy: -42.668 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -539.244740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.244740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.051558 (E_RNA) where: Base-Base interactions energy: -404.221 where: short stacking energy: -142.164 Base-Backbone interact. energy: 0.953 local terms energy: -136.784030 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -27.512 flat angles P-C4'-P energy: -26.710 tors. eta vs tors. theta energy: -38.213 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: 3 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -540.590410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.590410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.900417 (E_RNA) where: Base-Base interactions energy: -396.759 where: short stacking energy: -147.200 Base-Backbone interact. energy: 0.082 local terms energy: -144.223000 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -38.640 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -491.895453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.895453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.611029 (E_RNA) where: Base-Base interactions energy: -378.033 where: short stacking energy: -134.150 Base-Backbone interact. energy: -0.536 local terms energy: -114.042120 where: bonds (distance) C4'-P energy: -19.994 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -22.405 flat angles P-C4'-P energy: -7.369 tors. eta vs tors. theta energy: -35.745 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -505.930955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.930955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.046913 (E_RNA) where: Base-Base interactions energy: -380.334 where: short stacking energy: -133.600 Base-Backbone interact. energy: 0.080 local terms energy: -126.792856 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -21.268 flat angles C4'-P-C4' energy: -28.148 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -38.856 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -382.928813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.928813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.532674 (E_RNA) where: Base-Base interactions energy: -295.475 where: short stacking energy: -96.533 Base-Backbone interact. energy: -1.130 local terms energy: -92.928273 where: bonds (distance) C4'-P energy: -29.715 bonds (distance) P-C4' energy: -6.345 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -2.330 tors. eta vs tors. theta energy: -24.627 Dist. restrs. and SS energy: 6.604 (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: 2 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -597.416242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.416242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.552142 (E_RNA) where: Base-Base interactions energy: -428.870 where: short stacking energy: -156.924 Base-Backbone interact. energy: -0.001 local terms energy: -168.681974 where: bonds (distance) C4'-P energy: -26.895 bonds (distance) P-C4' energy: -33.697 flat angles C4'-P-C4' energy: -34.844 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -49.816 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -600.787421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.787421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.032533 (E_RNA) where: Base-Base interactions energy: -427.298 where: short stacking energy: -159.276 Base-Backbone interact. energy: -0.000 local terms energy: -173.734567 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -33.626 flat angles C4'-P-C4' energy: -34.591 flat angles P-C4'-P energy: -27.514 tors. eta vs tors. theta energy: -51.652 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: 4 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -560.003461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.003461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.383485 (E_RNA) where: Base-Base interactions energy: -416.693 where: short stacking energy: -148.858 Base-Backbone interact. energy: -1.684 local terms energy: -142.006185 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -38.100 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -550.888337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.888337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.143101 (E_RNA) where: Base-Base interactions energy: -405.521 where: short stacking energy: -145.239 Base-Backbone interact. energy: -0.236 local terms energy: -145.392939 where: bonds (distance) C4'-P energy: -19.467 bonds (distance) P-C4' energy: -34.928 flat angles C4'-P-C4' energy: -26.353 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -39.575 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -543.226746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.226746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.695207 (E_RNA) where: Base-Base interactions energy: -405.221 where: short stacking energy: -143.320 Base-Backbone interact. energy: -0.571 local terms energy: -137.903581 where: bonds (distance) C4'-P energy: -27.996 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -16.105 tors. eta vs tors. theta energy: -37.468 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -548.755423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.755423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.052596 (E_RNA) where: Base-Base interactions energy: -403.385 where: short stacking energy: -149.167 Base-Backbone interact. energy: -0.661 local terms energy: -145.005958 where: bonds (distance) C4'-P energy: -19.347 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -43.567 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: 9 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -528.290330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.290330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.491522 (E_RNA) where: Base-Base interactions energy: -393.120 where: short stacking energy: -139.877 Base-Backbone interact. energy: -0.653 local terms energy: -135.718761 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -17.510 tors. eta vs tors. theta energy: -39.247 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -518.056766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.056766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.607341 (E_RNA) where: Base-Base interactions energy: -387.559 where: short stacking energy: -137.892 Base-Backbone interact. energy: -0.201 local terms energy: -131.847530 where: bonds (distance) C4'-P energy: -19.436 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -26.253 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -39.175 Dist. restrs. and SS energy: 1.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -504.530539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.530539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.942727 (E_RNA) where: Base-Base interactions energy: -378.539 where: short stacking energy: -130.063 Base-Backbone interact. energy: -0.439 local terms energy: -125.964981 where: bonds (distance) C4'-P energy: -20.079 bonds (distance) P-C4' energy: -12.858 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -40.571 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -397.429484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.429484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.389808 (E_RNA) where: Base-Base interactions energy: -292.139 where: short stacking energy: -99.213 Base-Backbone interact. energy: -2.031 local terms energy: -110.219492 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -19.085 flat angles C4'-P-C4' energy: -21.584 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -24.815 Dist. restrs. and SS energy: 6.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -593.845338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.845338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.146634 (E_RNA) where: Base-Base interactions energy: -435.137 where: short stacking energy: -166.202 Base-Backbone interact. energy: -0.425 local terms energy: -158.921442 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -25.369 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -28.446 tors. eta vs tors. theta energy: -49.414 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -589.668579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.668579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.959454 (E_RNA) where: Base-Base interactions energy: -429.295 where: short stacking energy: -167.142 Base-Backbone interact. energy: -0.001 local terms energy: -160.663731 where: bonds (distance) C4'-P energy: -30.500 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -49.826 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: 4 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -559.178809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.178809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.719296 (E_RNA) where: Base-Base interactions energy: -410.328 where: short stacking energy: -150.206 Base-Backbone interact. energy: 0.837 local terms energy: -150.228851 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -33.996 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -38.052 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -560.026610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.026610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.366432 (E_RNA) where: Base-Base interactions energy: -416.865 where: short stacking energy: -151.407 Base-Backbone interact. energy: 3.127 local terms energy: -146.629037 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -26.276 tors. eta vs tors. theta energy: -40.705 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -545.744907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.744907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.211757 (E_RNA) where: Base-Base interactions energy: -409.398 where: short stacking energy: -145.416 Base-Backbone interact. energy: 1.171 local terms energy: -138.277088 where: bonds (distance) C4'-P energy: -17.902 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -40.623 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -514.309474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.309474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.468155 (E_RNA) where: Base-Base interactions energy: -377.107 where: short stacking energy: -132.890 Base-Backbone interact. energy: -0.029 local terms energy: -138.332348 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -31.273 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: -39.266 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -527.976975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.976975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.951860 (E_RNA) where: Base-Base interactions energy: -394.603 where: short stacking energy: -145.073 Base-Backbone interact. energy: -0.062 local terms energy: -136.392912 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -24.464 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -41.739 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.106 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -513.155041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.155041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.391798 (E_RNA) where: Base-Base interactions energy: -382.842 where: short stacking energy: -133.723 Base-Backbone interact. energy: -0.294 local terms energy: -133.255800 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: -39.899 Dist. restrs. and SS energy: 3.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -502.064060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.064060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.670319 (E_RNA) where: Base-Base interactions energy: -366.261 where: short stacking energy: -129.896 Base-Backbone interact. energy: 0.224 local terms energy: -137.632811 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -13.746 tors. eta vs tors. theta energy: -37.634 Dist. restrs. and SS energy: 1.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -407.064424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.064424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.108347 (E_RNA) where: Base-Base interactions energy: -295.906 where: short stacking energy: -97.242 Base-Backbone interact. energy: 2.748 local terms energy: -118.949705 where: bonds (distance) C4'-P energy: -29.172 bonds (distance) P-C4' energy: -31.054 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -11.836 tors. eta vs tors. theta energy: -19.608 Dist. restrs. and SS energy: 5.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -599.216438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.216438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.344737 (E_RNA) where: Base-Base interactions energy: -437.768 where: short stacking energy: -163.178 Base-Backbone interact. energy: -0.000 local terms energy: -161.576728 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -33.230 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -51.088 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -585.905152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.905152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.029087 (E_RNA) where: Base-Base interactions energy: -435.079 where: short stacking energy: -163.961 Base-Backbone interact. energy: -0.005 local terms energy: -151.468354 where: bonds (distance) C4'-P energy: -26.799 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -25.457 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -47.692 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -554.167965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.167965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.422637 (E_RNA) where: Base-Base interactions energy: -415.971 where: short stacking energy: -152.108 Base-Backbone interact. energy: -0.472 local terms energy: -137.979801 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -41.064 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: 6 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -554.399967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.399967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.580466 (E_RNA) where: Base-Base interactions energy: -404.080 where: short stacking energy: -143.967 Base-Backbone interact. energy: -0.002 local terms energy: -151.497851 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -33.696 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -39.724 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -534.616298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.616298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.591381 (E_RNA) where: Base-Base interactions energy: -390.649 where: short stacking energy: -145.858 Base-Backbone interact. energy: 0.904 local terms energy: -148.847162 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -39.070 Dist. restrs. and SS energy: 3.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -524.968591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.968591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.963675 (E_RNA) where: Base-Base interactions energy: -388.947 where: short stacking energy: -137.134 Base-Backbone interact. energy: 2.069 local terms energy: -139.837944 where: bonds (distance) C4'-P energy: -16.971 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -34.199 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -38.427 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.753 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -537.899141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.899141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.209463 (E_RNA) where: Base-Base interactions energy: -412.781 where: short stacking energy: -148.109 Base-Backbone interact. energy: 0.240 local terms energy: -125.668895 where: bonds (distance) C4'-P energy: -20.718 bonds (distance) P-C4' energy: -18.287 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -16.153 tors. eta vs tors. theta energy: -40.108 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -515.627654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.627654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.460862 (E_RNA) where: Base-Base interactions energy: -379.602 where: short stacking energy: -138.162 Base-Backbone interact. energy: -0.568 local terms energy: -136.290454 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -39.188 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: 9, replica: 3 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -522.503697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.503697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.096317 (E_RNA) where: Base-Base interactions energy: -386.079 where: short stacking energy: -138.123 Base-Backbone interact. energy: -0.312 local terms energy: -136.704879 where: bonds (distance) C4'-P energy: -19.766 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -28.798 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -41.264 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: 10, replica: 5 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -418.300306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.300306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.727861 (E_RNA) where: Base-Base interactions energy: -324.094 where: short stacking energy: -114.750 Base-Backbone interact. energy: -0.300 local terms energy: -99.334055 where: bonds (distance) C4'-P energy: -17.853 bonds (distance) P-C4' energy: -18.037 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -10.414 tors. eta vs tors. theta energy: -24.116 Dist. restrs. and SS energy: 5.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -602.700377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.700377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.104851 (E_RNA) where: Base-Base interactions energy: -436.998 where: short stacking energy: -166.839 Base-Backbone interact. energy: -0.001 local terms energy: -166.105361 where: bonds (distance) C4'-P energy: -29.677 bonds (distance) P-C4' energy: -28.016 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -50.199 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -596.437152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.437152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.843546 (E_RNA) where: Base-Base interactions energy: -434.663 where: short stacking energy: -166.291 Base-Backbone interact. energy: -0.289 local terms energy: -161.891206 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -31.294 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -49.411 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: 3, replica: 4 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -549.719565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.719565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.183141 (E_RNA) where: Base-Base interactions energy: -409.814 where: short stacking energy: -149.389 Base-Backbone interact. energy: 1.904 local terms energy: -143.273647 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -29.373 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -42.844 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: 4, replica: 6 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -560.525833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.525833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.895272 (E_RNA) where: Base-Base interactions energy: -410.293 where: short stacking energy: -143.838 Base-Backbone interact. energy: -0.687 local terms energy: -149.914946 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -29.730 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -26.031 tors. eta vs tors. theta energy: -41.104 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -524.139287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.139287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.386838 (E_RNA) where: Base-Base interactions energy: -388.298 where: short stacking energy: -133.472 Base-Backbone interact. energy: -0.252 local terms energy: -140.836635 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -41.295 Dist. restrs. and SS energy: 5.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -531.942479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.942479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.327925 (E_RNA) where: Base-Base interactions energy: -398.300 where: short stacking energy: -141.891 Base-Backbone interact. energy: -0.316 local terms energy: -133.711466 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -23.965 flat angles P-C4'-P energy: -17.417 tors. eta vs tors. theta energy: -39.063 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -516.612131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.612131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.618569 (E_RNA) where: Base-Base interactions energy: -388.868 where: short stacking energy: -143.812 Base-Backbone interact. energy: 1.074 local terms energy: -129.824800 where: bonds (distance) C4'-P energy: -20.729 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -14.947 tors. eta vs tors. theta energy: -37.549 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -526.481331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.481331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.774118 (E_RNA) where: Base-Base interactions energy: -396.314 where: short stacking energy: -142.613 Base-Backbone interact. energy: 2.520 local terms energy: -132.979825 where: bonds (distance) C4'-P energy: -27.023 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -34.987 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: 9, replica: 7 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -519.373926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.373926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.856189 (E_RNA) where: Base-Base interactions energy: -381.927 where: short stacking energy: -133.962 Base-Backbone interact. energy: -0.753 local terms energy: -137.176548 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -39.344 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: 10, replica: 5 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -399.459177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.459177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.268806 (E_RNA) where: Base-Base interactions energy: -296.310 where: short stacking energy: -101.150 Base-Backbone interact. energy: 0.823 local terms energy: -110.781832 where: bonds (distance) C4'-P energy: -18.989 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -26.392 flat angles P-C4'-P energy: -12.843 tors. eta vs tors. theta energy: -21.858 Dist. restrs. and SS energy: 6.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -603.868770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.868770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.989139 (E_RNA) where: Base-Base interactions energy: -436.924 where: short stacking energy: -164.685 Base-Backbone interact. energy: -0.001 local terms energy: -167.064531 where: bonds (distance) C4'-P energy: -27.549 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -35.694 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -52.630 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: 2 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -599.227113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.227113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.643268 (E_RNA) where: Base-Base interactions energy: -429.259 where: short stacking energy: -162.407 Base-Backbone interact. energy: -0.128 local terms energy: -170.678348 where: bonds (distance) C4'-P energy: -31.973 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -28.229 tors. eta vs tors. theta energy: -51.233 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -561.385736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.385736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.781995 (E_RNA) where: Base-Base interactions energy: -424.412 where: short stacking energy: -150.679 Base-Backbone interact. energy: 3.443 local terms energy: -140.813225 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -42.545 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -547.954954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.954954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.459595 (E_RNA) where: Base-Base interactions energy: -410.453 where: short stacking energy: -144.331 Base-Backbone interact. energy: -0.085 local terms energy: -138.922282 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -17.385 tors. eta vs tors. theta energy: -40.326 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: 5, replica: 10 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -539.787236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.787236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.617174 (E_RNA) where: Base-Base interactions energy: -403.388 where: short stacking energy: -148.278 Base-Backbone interact. energy: -0.013 local terms energy: -137.215591 where: bonds (distance) C4'-P energy: -25.135 bonds (distance) P-C4' energy: -28.461 flat angles C4'-P-C4' energy: -27.222 flat angles P-C4'-P energy: -13.164 tors. eta vs tors. theta energy: -43.233 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -499.447912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.447912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.208667 (E_RNA) where: Base-Base interactions energy: -374.867 where: short stacking energy: -135.374 Base-Backbone interact. energy: -0.261 local terms energy: -128.080859 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -11.693 tors. eta vs tors. theta energy: -40.769 Dist. restrs. and SS energy: 3.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -507.870831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.870831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.563397 (E_RNA) where: Base-Base interactions energy: -376.677 where: short stacking energy: -132.760 Base-Backbone interact. energy: -1.466 local terms energy: -130.420255 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -21.554 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -34.982 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -520.976891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.976891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.155409 (E_RNA) where: Base-Base interactions energy: -387.179 where: short stacking energy: -137.659 Base-Backbone interact. energy: 1.462 local terms energy: -137.438205 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -39.644 Dist. restrs. and SS energy: 2.179 (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: 7 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -496.350963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.350963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.610916 (E_RNA) where: Base-Base interactions energy: -371.810 where: short stacking energy: -126.351 Base-Backbone interact. energy: 0.299 local terms energy: -126.100368 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -21.957 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -16.313 tors. eta vs tors. theta energy: -37.350 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -413.084417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.084417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.481049 (E_RNA) where: Base-Base interactions energy: -295.312 where: short stacking energy: -94.720 Base-Backbone interact. energy: -0.589 local terms energy: -121.580214 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -25.986 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -24.345 Dist. restrs. and SS energy: 4.397 (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: 217 Temperature: 0.900000 Total energy: -604.751714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.751714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.106770 (E_RNA) where: Base-Base interactions energy: -433.389 where: short stacking energy: -168.698 Base-Backbone interact. energy: -0.000 local terms energy: -171.717444 where: bonds (distance) C4'-P energy: -29.154 bonds (distance) P-C4' energy: -35.455 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -49.365 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -591.032768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.032768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.478446 (E_RNA) where: Base-Base interactions energy: -428.187 where: short stacking energy: -164.784 Base-Backbone interact. energy: -0.001 local terms energy: -163.290604 where: bonds (distance) C4'-P energy: -28.083 bonds (distance) P-C4' energy: -27.494 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -51.853 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: 6 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -556.543019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.543019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.539267 (E_RNA) where: Base-Base interactions energy: -412.527 where: short stacking energy: -148.924 Base-Backbone interact. energy: -1.096 local terms energy: -144.916400 where: bonds (distance) C4'-P energy: -28.586 bonds (distance) P-C4' energy: -25.658 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -39.141 Dist. restrs. and SS energy: 1.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -549.048110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.048110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.500758 (E_RNA) where: Base-Base interactions energy: -402.208 where: short stacking energy: -145.438 Base-Backbone interact. energy: -0.002 local terms energy: -147.290010 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -40.925 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -550.421268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.421268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.704710 (E_RNA) where: Base-Base interactions energy: -414.737 where: short stacking energy: -149.663 Base-Backbone interact. energy: -0.197 local terms energy: -135.770648 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -15.414 tors. eta vs tors. theta energy: -36.340 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -520.473776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.473776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.809882 (E_RNA) where: Base-Base interactions energy: -382.818 where: short stacking energy: -130.479 Base-Backbone interact. energy: 0.361 local terms energy: -138.352793 where: bonds (distance) C4'-P energy: -27.579 bonds (distance) P-C4' energy: -25.485 flat angles C4'-P-C4' energy: -27.604 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -38.254 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: 217 Temperature: 1.200000 Total energy: -511.976302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.976302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.816660 (E_RNA) where: Base-Base interactions energy: -377.752 where: short stacking energy: -138.163 Base-Backbone interact. energy: -0.043 local terms energy: -135.021556 where: bonds (distance) C4'-P energy: -30.643 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -24.521 flat angles P-C4'-P energy: -12.558 tors. eta vs tors. theta energy: -38.718 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: 7 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -512.572534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.572534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.566127 (E_RNA) where: Base-Base interactions energy: -386.376 where: short stacking energy: -133.262 Base-Backbone interact. energy: -1.412 local terms energy: -125.778587 where: bonds (distance) C4'-P energy: -18.152 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -26.776 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -36.685 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -483.492222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.492222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.947619 (E_RNA) where: Base-Base interactions energy: -363.937 where: short stacking energy: -131.642 Base-Backbone interact. energy: -1.014 local terms energy: -122.370828 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -23.801 flat angles C4'-P-C4' energy: -27.148 flat angles P-C4'-P energy: -17.177 tors. eta vs tors. theta energy: -33.848 Dist. restrs. and SS energy: 3.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -390.441630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.441630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.836826 (E_RNA) where: Base-Base interactions energy: -299.221 where: short stacking energy: -109.717 Base-Backbone interact. energy: 2.006 local terms energy: -103.621684 where: bonds (distance) C4'-P energy: -20.675 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -19.235 flat angles P-C4'-P energy: -15.728 tors. eta vs tors. theta energy: -22.961 Dist. restrs. and SS energy: 10.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -603.641908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.641908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.641908 (E_RNA) where: Base-Base interactions energy: -443.795 where: short stacking energy: -166.683 Base-Backbone interact. energy: -0.165 local terms energy: -159.682193 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -26.568 tors. eta vs tors. theta energy: -51.214 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -593.531825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.531825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.741874 (E_RNA) where: Base-Base interactions energy: -429.441 where: short stacking energy: -161.831 Base-Backbone interact. energy: -0.001 local terms energy: -164.299873 where: bonds (distance) C4'-P energy: -32.831 bonds (distance) P-C4' energy: -23.153 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -51.434 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -552.636734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.636734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.515495 (E_RNA) where: Base-Base interactions energy: -407.194 where: short stacking energy: -147.825 Base-Backbone interact. energy: -0.001 local terms energy: -146.320231 where: bonds (distance) C4'-P energy: -25.218 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -42.871 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: 4, replica: 6 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -547.211993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.211993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.262620 (E_RNA) where: Base-Base interactions energy: -401.128 where: short stacking energy: -152.542 Base-Backbone interact. energy: 8.236 local terms energy: -157.370694 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -31.730 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -44.201 Dist. restrs. and SS energy: 3.051 (S_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: 218 Temperature: 1.100000 Total energy: -540.462636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.462636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.084977 (E_RNA) where: Base-Base interactions energy: -404.315 where: short stacking energy: -144.982 Base-Backbone interact. energy: 0.464 local terms energy: -137.234223 where: bonds (distance) C4'-P energy: -23.124 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -16.062 tors. eta vs tors. theta energy: -38.292 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -538.881211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.881211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.605523 (E_RNA) where: Base-Base interactions energy: -391.876 where: short stacking energy: -135.365 Base-Backbone interact. energy: -0.279 local terms energy: -147.450110 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -40.679 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -512.008789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.008789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.024994 (E_RNA) where: Base-Base interactions energy: -389.168 where: short stacking energy: -136.265 Base-Backbone interact. energy: 0.153 local terms energy: -125.010562 where: bonds (distance) C4'-P energy: -21.501 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -27.170 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -35.402 Dist. restrs. and SS energy: 2.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -495.655703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.655703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.454033 (E_RNA) where: Base-Base interactions energy: -375.666 where: short stacking energy: -136.742 Base-Backbone interact. energy: -0.625 local terms energy: -123.163070 where: bonds (distance) C4'-P energy: -27.550 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -22.821 flat angles P-C4'-P energy: -9.625 tors. eta vs tors. theta energy: -37.928 Dist. restrs. and SS energy: 3.798 (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: 218 Temperature: 1.300000 Total energy: -505.985100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.985100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.166340 (E_RNA) where: Base-Base interactions energy: -370.900 where: short stacking energy: -137.369 Base-Backbone interact. energy: -1.097 local terms energy: -136.796264 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -35.169 Dist. restrs. and SS energy: 2.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.627 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -383.444339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.444339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.421170 (E_RNA) where: Base-Base interactions energy: -290.161 where: short stacking energy: -99.274 Base-Backbone interact. energy: 1.160 local terms energy: -101.420037 where: bonds (distance) C4'-P energy: -19.997 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -21.451 flat angles P-C4'-P energy: -15.822 tors. eta vs tors. theta energy: -19.498 Dist. restrs. and SS energy: 6.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -595.699398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.699398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.805651 (E_RNA) where: Base-Base interactions energy: -429.319 where: short stacking energy: -166.231 Base-Backbone interact. energy: -0.002 local terms energy: -166.484457 where: bonds (distance) C4'-P energy: -30.379 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -34.774 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -50.091 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: 219 Temperature: 0.950000 Total energy: -589.417058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.417058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.697210 (E_RNA) where: Base-Base interactions energy: -420.770 where: short stacking energy: -158.242 Base-Backbone interact. energy: -0.301 local terms energy: -168.634179 where: bonds (distance) C4'-P energy: -27.152 bonds (distance) P-C4' energy: -30.071 flat angles C4'-P-C4' energy: -34.446 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -52.081 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -546.486043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.486043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.787431 (E_RNA) where: Base-Base interactions energy: -399.239 where: short stacking energy: -141.345 Base-Backbone interact. energy: -0.010 local terms energy: -147.538170 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -41.808 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: 6 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -548.753804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.753804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.140084 (E_RNA) where: Base-Base interactions energy: -403.905 where: short stacking energy: -141.226 Base-Backbone interact. energy: 2.095 local terms energy: -147.330569 where: bonds (distance) C4'-P energy: -25.425 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -43.821 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: 3 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -532.403897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.403897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.514976 (E_RNA) where: Base-Base interactions energy: -394.456 where: short stacking energy: -137.997 Base-Backbone interact. energy: 0.622 local terms energy: -140.680735 where: bonds (distance) C4'-P energy: -18.638 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -41.534 Dist. restrs. and SS energy: 2.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -541.608734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.608734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.446159 (E_RNA) where: Base-Base interactions energy: -411.782 where: short stacking energy: -150.724 Base-Backbone interact. energy: -0.129 local terms energy: -130.534916 where: bonds (distance) C4'-P energy: -12.593 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -39.715 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -520.101547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.101547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.283397 (E_RNA) where: Base-Base interactions energy: -392.495 where: short stacking energy: -135.632 Base-Backbone interact. energy: -0.471 local terms energy: -127.316852 where: bonds (distance) C4'-P energy: -15.063 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -37.458 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: 8, replica: 1 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -490.980026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.980026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.616081 (E_RNA) where: Base-Base interactions energy: -374.193 where: short stacking energy: -126.824 Base-Backbone interact. energy: -0.407 local terms energy: -121.173929 where: bonds (distance) C4'-P energy: -17.220 bonds (distance) P-C4' energy: -22.305 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -34.892 Dist. restrs. and SS energy: 1.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.158 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -492.870317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.870317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.602141 (E_RNA) where: Base-Base interactions energy: -373.670 where: short stacking energy: -128.551 Base-Backbone interact. energy: 0.497 local terms energy: -121.429410 where: bonds (distance) C4'-P energy: -19.799 bonds (distance) P-C4' energy: -18.682 flat angles C4'-P-C4' energy: -33.120 flat angles P-C4'-P energy: -9.409 tors. eta vs tors. theta energy: -40.420 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: 10, replica: 5 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -374.478736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.478736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.958531 (E_RNA) where: Base-Base interactions energy: -289.960 where: short stacking energy: -107.977 Base-Backbone interact. energy: -0.163 local terms energy: -94.835248 where: bonds (distance) C4'-P energy: -19.337 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -13.098 flat angles P-C4'-P energy: -17.021 tors. eta vs tors. theta energy: -20.587 Dist. restrs. and SS energy: 10.480 (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: 8 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -591.939012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.939012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.968365 (E_RNA) where: Base-Base interactions energy: -430.551 where: short stacking energy: -165.125 Base-Backbone interact. energy: -0.004 local terms energy: -161.413399 where: bonds (distance) C4'-P energy: -25.797 bonds (distance) P-C4' energy: -32.583 flat angles C4'-P-C4' energy: -31.652 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -51.433 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -602.673239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.673239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.812302 (E_RNA) where: Base-Base interactions energy: -436.153 where: short stacking energy: -166.814 Base-Backbone interact. energy: -0.001 local terms energy: -169.250383 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -31.210 flat angles C4'-P-C4' energy: -33.818 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -50.628 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.592 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -567.063215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.063215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.929091 (E_RNA) where: Base-Base interactions energy: -412.189 where: short stacking energy: -151.266 Base-Backbone interact. energy: -0.327 local terms energy: -155.413268 where: bonds (distance) C4'-P energy: -28.347 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -34.521 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -43.143 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -552.270497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.270497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.731394 (E_RNA) where: Base-Base interactions energy: -404.860 where: short stacking energy: -141.590 Base-Backbone interact. energy: -0.076 local terms energy: -147.795530 where: bonds (distance) C4'-P energy: -27.251 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -40.621 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -551.245182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.245182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.954435 (E_RNA) where: Base-Base interactions energy: -408.202 where: short stacking energy: -147.158 Base-Backbone interact. energy: -0.673 local terms energy: -143.079153 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -19.220 tors. eta vs tors. theta energy: -41.421 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -536.519235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.519235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.890808 (E_RNA) where: Base-Base interactions energy: -399.048 where: short stacking energy: -149.643 Base-Backbone interact. energy: 0.189 local terms energy: -139.032162 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -40.021 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: 7, replica: 1 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -502.884321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.884321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.371550 (E_RNA) where: Base-Base interactions energy: -370.586 where: short stacking energy: -134.677 Base-Backbone interact. energy: -0.736 local terms energy: -134.287780 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -17.118 tors. eta vs tors. theta energy: -39.047 Dist. restrs. and SS energy: 2.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -505.047016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.047016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.606509 (E_RNA) where: Base-Base interactions energy: -378.314 where: short stacking energy: -133.367 Base-Backbone interact. energy: 1.525 local terms energy: -128.817607 where: bonds (distance) C4'-P energy: -16.019 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -32.960 flat angles P-C4'-P energy: -14.840 tors. eta vs tors. theta energy: -35.128 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: 9 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -486.790821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.790821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.073808 (E_RNA) where: Base-Base interactions energy: -355.901 where: short stacking energy: -136.230 Base-Backbone interact. energy: 0.944 local terms energy: -135.116584 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -16.800 tors. eta vs tors. theta energy: -37.964 Dist. restrs. and SS energy: 3.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -397.448417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.448417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.030902 (E_RNA) where: Base-Base interactions energy: -309.464 where: short stacking energy: -107.067 Base-Backbone interact. energy: 6.002 local terms energy: -99.568906 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -21.667 flat angles C4'-P-C4' energy: -23.330 flat angles P-C4'-P energy: -8.907 tors. eta vs tors. theta energy: -23.898 Dist. restrs. and SS energy: 5.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -586.129303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.129303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.694606 (E_RNA) where: Base-Base interactions energy: -428.541 where: short stacking energy: -164.715 Base-Backbone interact. energy: -0.022 local terms energy: -158.131604 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -29.664 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -48.232 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: 2, replica: 2 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -590.769201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.769201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.324460 (E_RNA) where: Base-Base interactions energy: -420.225 where: short stacking energy: -159.574 Base-Backbone interact. energy: -0.001 local terms energy: -172.096422 where: bonds (distance) C4'-P energy: -33.724 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -34.247 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -52.039 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.998 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -564.893559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.893559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.451463 (E_RNA) where: Base-Base interactions energy: -415.238 where: short stacking energy: -148.311 Base-Backbone interact. energy: 1.572 local terms energy: -151.785504 where: bonds (distance) C4'-P energy: -31.079 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -26.450 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -41.980 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: 3 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -556.999479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.999479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.552837 (E_RNA) where: Base-Base interactions energy: -411.244 where: short stacking energy: -151.587 Base-Backbone interact. energy: -0.778 local terms energy: -145.530224 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -33.563 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -41.455 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: 10 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -537.783067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.783067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.266285 (E_RNA) where: Base-Base interactions energy: -414.120 where: short stacking energy: -150.380 Base-Backbone interact. energy: -0.036 local terms energy: -124.110371 where: bonds (distance) C4'-P energy: -23.823 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -19.804 flat angles P-C4'-P energy: -18.762 tors. eta vs tors. theta energy: -41.131 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -543.354596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.354596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.936234 (E_RNA) where: Base-Base interactions energy: -401.157 where: short stacking energy: -143.336 Base-Backbone interact. energy: 1.650 local terms energy: -144.429260 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -38.855 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: 1 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -511.061869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.061869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.974491 (E_RNA) where: Base-Base interactions energy: -373.415 where: short stacking energy: -137.137 Base-Backbone interact. energy: 0.379 local terms energy: -138.938797 where: bonds (distance) C4'-P energy: -24.631 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -38.420 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -492.568361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.568361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.707435 (E_RNA) where: Base-Base interactions energy: -362.816 where: short stacking energy: -136.266 Base-Backbone interact. energy: -0.084 local terms energy: -135.807583 where: bonds (distance) C4'-P energy: -27.607 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -15.221 tors. eta vs tors. theta energy: -38.992 Dist. restrs. and SS energy: 6.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -507.672533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.672533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.105611 (E_RNA) where: Base-Base interactions energy: -386.101 where: short stacking energy: -134.340 Base-Backbone interact. energy: 1.265 local terms energy: -123.269865 where: bonds (distance) C4'-P energy: -19.022 bonds (distance) P-C4' energy: -17.522 flat angles C4'-P-C4' energy: -20.402 flat angles P-C4'-P energy: -27.831 tors. eta vs tors. theta energy: -38.493 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: 10, replica: 5 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -407.053458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.053458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.471816 (E_RNA) where: Base-Base interactions energy: -309.781 where: short stacking energy: -102.739 Base-Backbone interact. energy: -0.667 local terms energy: -102.023598 where: bonds (distance) C4'-P energy: -18.534 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -24.838 flat angles P-C4'-P energy: -9.439 tors. eta vs tors. theta energy: -22.923 Dist. restrs. and SS energy: 5.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -596.237865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.237865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.306071 (E_RNA) where: Base-Base interactions energy: -432.567 where: short stacking energy: -161.712 Base-Backbone interact. energy: -0.280 local terms energy: -163.459475 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -31.536 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -49.040 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -585.999295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.999295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.091819 (E_RNA) where: Base-Base interactions energy: -431.154 where: short stacking energy: -163.864 Base-Backbone interact. energy: -0.041 local terms energy: -154.896746 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -50.973 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -563.639648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.639648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.518504 (E_RNA) where: Base-Base interactions energy: -413.278 where: short stacking energy: -150.996 Base-Backbone interact. energy: -0.602 local terms energy: -150.638183 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -24.851 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -25.608 tors. eta vs tors. theta energy: -41.418 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: 4, replica: 6 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -569.568985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.568985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.390091 (E_RNA) where: Base-Base interactions energy: -411.424 where: short stacking energy: -148.447 Base-Backbone interact. energy: 2.766 local terms energy: -161.731776 where: bonds (distance) C4'-P energy: -33.016 bonds (distance) P-C4' energy: -31.501 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -42.647 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -549.745003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.745003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.530723 (E_RNA) where: Base-Base interactions energy: -403.541 where: short stacking energy: -152.267 Base-Backbone interact. energy: -0.270 local terms energy: -146.720057 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -34.629 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -38.948 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -535.060699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.060699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.030424 (E_RNA) where: Base-Base interactions energy: -402.074 where: short stacking energy: -149.330 Base-Backbone interact. energy: -0.000 local terms energy: -133.956174 where: bonds (distance) C4'-P energy: -18.204 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: -44.228 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -502.392640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.392640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.532929 (E_RNA) where: Base-Base interactions energy: -360.757 where: short stacking energy: -135.331 Base-Backbone interact. energy: -1.727 local terms energy: -145.049326 where: bonds (distance) C4'-P energy: -23.392 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -41.863 Dist. restrs. and SS energy: 5.140 (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: 1 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -492.913187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.913187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.324313 (E_RNA) where: Base-Base interactions energy: -355.848 where: short stacking energy: -129.397 Base-Backbone interact. energy: -0.060 local terms energy: -140.845071 where: bonds (distance) C4'-P energy: -30.954 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -27.258 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -40.454 Dist. restrs. and SS energy: 2.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.430 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -497.747838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.747838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.734363 (E_RNA) where: Base-Base interactions energy: -374.950 where: short stacking energy: -127.155 Base-Backbone interact. energy: 2.738 local terms energy: -126.522688 where: bonds (distance) C4'-P energy: -16.481 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -16.109 tors. eta vs tors. theta energy: -38.442 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -407.879677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.879677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.455999 (E_RNA) where: Base-Base interactions energy: -309.694 where: short stacking energy: -111.837 Base-Backbone interact. energy: -1.111 local terms energy: -101.650290 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -21.312 flat angles P-C4'-P energy: -10.097 tors. eta vs tors. theta energy: -21.808 Dist. restrs. and SS energy: 4.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -591.825545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.825545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.115637 (E_RNA) where: Base-Base interactions energy: -425.439 where: short stacking energy: -166.215 Base-Backbone interact. energy: -0.081 local terms energy: -166.595900 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -33.672 flat angles P-C4'-P energy: -27.130 tors. eta vs tors. theta energy: -50.071 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -594.006546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.006546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.381825 (E_RNA) where: Base-Base interactions energy: -423.985 where: short stacking energy: -161.324 Base-Backbone interact. energy: -0.001 local terms energy: -170.395669 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -33.318 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -52.776 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: 3 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -548.169172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.169172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.699666 (E_RNA) where: Base-Base interactions energy: -395.365 where: short stacking energy: -143.151 Base-Backbone interact. energy: -0.487 local terms energy: -153.847710 where: bonds (distance) C4'-P energy: -23.629 bonds (distance) P-C4' energy: -34.088 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -39.791 Dist. restrs. and SS energy: 1.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -568.315892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.315892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.607961 (E_RNA) where: Base-Base interactions energy: -410.489 where: short stacking energy: -145.391 Base-Backbone interact. energy: 1.048 local terms energy: -159.166574 where: bonds (distance) C4'-P energy: -25.538 bonds (distance) P-C4' energy: -34.217 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -25.713 tors. eta vs tors. theta energy: -42.839 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: 4 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -544.989854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.989854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.617336 (E_RNA) where: Base-Base interactions energy: -408.868 where: short stacking energy: -148.000 Base-Backbone interact. energy: 0.016 local terms energy: -136.803150 where: bonds (distance) C4'-P energy: -22.659 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -37.120 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -523.550173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.550173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.082077 (E_RNA) where: Base-Base interactions energy: -385.461 where: short stacking energy: -140.278 Base-Backbone interact. energy: -0.041 local terms energy: -138.580110 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -16.738 tors. eta vs tors. theta energy: -38.755 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -528.269298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.269298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.438086 (E_RNA) where: Base-Base interactions energy: -388.242 where: short stacking energy: -142.133 Base-Backbone interact. energy: -0.383 local terms energy: -140.812972 where: bonds (distance) C4'-P energy: -20.655 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -40.960 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: 8, replica: 1 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -489.949124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.949124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.393130 (E_RNA) where: Base-Base interactions energy: -356.083 where: short stacking energy: -134.615 Base-Backbone interact. energy: -0.010 local terms energy: -139.793176 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -38.740 Dist. restrs. and SS energy: 3.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.493 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -492.014454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.014454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.087233 (E_RNA) where: Base-Base interactions energy: -376.705 where: short stacking energy: -134.293 Base-Backbone interact. energy: 0.850 local terms energy: -117.232936 where: bonds (distance) C4'-P energy: -20.176 bonds (distance) P-C4' energy: -12.544 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -17.361 tors. eta vs tors. theta energy: -38.152 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -423.818981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.818981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.673761 (E_RNA) where: Base-Base interactions energy: -323.826 where: short stacking energy: -115.311 Base-Backbone interact. energy: 0.490 local terms energy: -105.337672 where: bonds (distance) C4'-P energy: -19.922 bonds (distance) P-C4' energy: -19.946 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -14.399 tors. eta vs tors. theta energy: -23.280 Dist. restrs. and SS energy: 4.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -602.903815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.903815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.085986 (E_RNA) where: Base-Base interactions energy: -439.444 where: short stacking energy: -168.511 Base-Backbone interact. energy: -0.001 local terms energy: -163.640343 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -27.973 tors. eta vs tors. theta energy: -51.659 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -593.139464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.139464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.469704 (E_RNA) where: Base-Base interactions energy: -425.094 where: short stacking energy: -159.462 Base-Backbone interact. energy: -0.163 local terms energy: -168.717863 where: bonds (distance) C4'-P energy: -31.650 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -25.964 tors. eta vs tors. theta energy: -50.466 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -572.042156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.042156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.438390 (E_RNA) where: Base-Base interactions energy: -423.045 where: short stacking energy: -145.722 Base-Backbone interact. energy: -0.691 local terms energy: -148.702130 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -40.108 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -554.891100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.891100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.447963 (E_RNA) where: Base-Base interactions energy: -409.181 where: short stacking energy: -151.096 Base-Backbone interact. energy: 0.892 local terms energy: -147.158848 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -33.291 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -41.298 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: 4 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -541.605436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.605436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.034018 (E_RNA) where: Base-Base interactions energy: -403.014 where: short stacking energy: -145.580 Base-Backbone interact. energy: 7.205 local terms energy: -146.745966 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -38.366 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -505.608719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.608719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.654162 (E_RNA) where: Base-Base interactions energy: -366.388 where: short stacking energy: -126.507 Base-Backbone interact. energy: -0.196 local terms energy: -140.070374 where: bonds (distance) C4'-P energy: -26.589 bonds (distance) P-C4' energy: -30.534 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -12.910 tors. eta vs tors. theta energy: -39.806 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -532.086388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.086388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.886808 (E_RNA) where: Base-Base interactions energy: -404.130 where: short stacking energy: -148.321 Base-Backbone interact. energy: -0.181 local terms energy: -128.575062 where: bonds (distance) C4'-P energy: -20.983 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -28.428 flat angles P-C4'-P energy: -15.485 tors. eta vs tors. theta energy: -41.649 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: 8, replica: 1 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -512.554739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.554739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.347524 (E_RNA) where: Base-Base interactions energy: -381.752 where: short stacking energy: -144.542 Base-Backbone interact. energy: 0.622 local terms energy: -135.117785 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -22.503 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -42.791 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.901 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -499.997604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.997604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.317699 (E_RNA) where: Base-Base interactions energy: -369.107 where: short stacking energy: -131.048 Base-Backbone interact. energy: 0.305 local terms energy: -132.515425 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -26.610 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -37.010 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: 10, replica: 5 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -394.934140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.934140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.977328 (E_RNA) where: Base-Base interactions energy: -303.831 where: short stacking energy: -105.771 Base-Backbone interact. energy: 1.685 local terms energy: -98.831256 where: bonds (distance) C4'-P energy: -16.875 bonds (distance) P-C4' energy: -20.540 flat angles C4'-P-C4' energy: -26.229 flat angles P-C4'-P energy: -11.045 tors. eta vs tors. theta energy: -24.142 Dist. restrs. and SS energy: 6.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -595.695717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.695717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.982558 (E_RNA) where: Base-Base interactions energy: -428.944 where: short stacking energy: -163.177 Base-Backbone interact. energy: -0.006 local terms energy: -167.031852 where: bonds (distance) C4'-P energy: -33.435 bonds (distance) P-C4' energy: -32.640 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -49.399 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -549.179753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.179753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.351485 (E_RNA) where: Base-Base interactions energy: -410.385 where: short stacking energy: -145.208 Base-Backbone interact. energy: -0.098 local terms energy: -138.868158 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -21.818 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -38.691 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -583.214341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.214341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.682090 (E_RNA) where: Base-Base interactions energy: -426.624 where: short stacking energy: -164.348 Base-Backbone interact. energy: -0.001 local terms energy: -157.057428 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -23.565 flat angles C4'-P-C4' energy: -34.911 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -48.180 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -558.765030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.765030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.639823 (E_RNA) where: Base-Base interactions energy: -416.907 where: short stacking energy: -154.601 Base-Backbone interact. energy: 4.062 local terms energy: -148.134722 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -30.761 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -38.597 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.339 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -536.397873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.397873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.690495 (E_RNA) where: Base-Base interactions energy: -402.345 where: short stacking energy: -147.886 Base-Backbone interact. energy: 2.578 local terms energy: -139.923885 where: bonds (distance) C4'-P energy: -19.614 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -38.648 Dist. restrs. and SS energy: 3.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -526.518240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.518240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.949403 (E_RNA) where: Base-Base interactions energy: -400.099 where: short stacking energy: -148.074 Base-Backbone interact. energy: -0.179 local terms energy: -126.671368 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -23.987 flat angles C4'-P-C4' energy: -22.569 flat angles P-C4'-P energy: -17.009 tors. eta vs tors. theta energy: -41.536 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -518.202175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.202175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.115336 (E_RNA) where: Base-Base interactions energy: -392.250 where: short stacking energy: -141.278 Base-Backbone interact. energy: 2.891 local terms energy: -129.755530 where: bonds (distance) C4'-P energy: -24.449 bonds (distance) P-C4' energy: -22.093 flat angles C4'-P-C4' energy: -27.056 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -38.165 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -522.826027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.826027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.251929 (E_RNA) where: Base-Base interactions energy: -402.572 where: short stacking energy: -144.968 Base-Backbone interact. energy: 1.306 local terms energy: -121.986638 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -21.553 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -11.160 tors. eta vs tors. theta energy: -38.556 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: 9, replica: 1 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -495.302637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.302637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.088587 (E_RNA) where: Base-Base interactions energy: -363.449 where: short stacking energy: -131.613 Base-Backbone interact. energy: -0.716 local terms energy: -133.923246 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -25.126 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -36.048 Dist. restrs. and SS energy: 2.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -403.086678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.086678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.702608 (E_RNA) where: Base-Base interactions energy: -294.795 where: short stacking energy: -97.037 Base-Backbone interact. energy: -0.627 local terms energy: -112.280382 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -24.219 flat angles P-C4'-P energy: -13.761 tors. eta vs tors. theta energy: -24.633 Dist. restrs. and SS energy: 4.616 (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: 8 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -597.301183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.301183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.785909 (E_RNA) where: Base-Base interactions energy: -428.422 where: short stacking energy: -166.275 Base-Backbone interact. energy: -0.000 local terms energy: -169.363401 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -32.653 flat angles C4'-P-C4' energy: -35.597 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -51.445 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -563.798680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.798680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.181680 (E_RNA) where: Base-Base interactions energy: -416.002 where: short stacking energy: -146.809 Base-Backbone interact. energy: -1.379 local terms energy: -146.800739 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -40.497 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: 4 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -558.375480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.375480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.584366 (E_RNA) where: Base-Base interactions energy: -413.461 where: short stacking energy: -147.463 Base-Backbone interact. energy: 0.734 local terms energy: -145.857955 where: bonds (distance) C4'-P energy: -30.056 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -36.995 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -579.853721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.853721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.258200 (E_RNA) where: Base-Base interactions energy: -428.022 where: short stacking energy: -162.017 Base-Backbone interact. energy: -0.001 local terms energy: -152.234934 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -52.161 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: 10 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -545.065812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.065812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.318449 (E_RNA) where: Base-Base interactions energy: -401.140 where: short stacking energy: -153.479 Base-Backbone interact. energy: -0.019 local terms energy: -144.159132 where: bonds (distance) C4'-P energy: -18.989 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -44.597 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: 3 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -545.514333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.514333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.956969 (E_RNA) where: Base-Base interactions energy: -402.791 where: short stacking energy: -144.167 Base-Backbone interact. energy: -0.071 local terms energy: -143.094888 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -40.463 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -523.764988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.764988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.266258 (E_RNA) where: Base-Base interactions energy: -394.160 where: short stacking energy: -143.966 Base-Backbone interact. energy: 3.723 local terms energy: -133.829476 where: bonds (distance) C4'-P energy: -19.984 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -25.454 flat angles P-C4'-P energy: -25.332 tors. eta vs tors. theta energy: -38.419 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -497.329233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.329233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.886864 (E_RNA) where: Base-Base interactions energy: -377.681 where: short stacking energy: -134.477 Base-Backbone interact. energy: 0.141 local terms energy: -121.347532 where: bonds (distance) C4'-P energy: -20.371 bonds (distance) P-C4' energy: -25.243 flat angles C4'-P-C4' energy: -24.492 flat angles P-C4'-P energy: -14.907 tors. eta vs tors. theta energy: -36.335 Dist. restrs. and SS energy: 1.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -490.851861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.851861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.975934 (E_RNA) where: Base-Base interactions energy: -366.295 where: short stacking energy: -129.555 Base-Backbone interact. energy: -1.003 local terms energy: -127.678651 where: bonds (distance) C4'-P energy: -27.197 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -21.856 flat angles P-C4'-P energy: -15.422 tors. eta vs tors. theta energy: -36.589 Dist. restrs. and SS energy: 4.124 (S_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: 226 Temperature: 1.350000 Total energy: -413.345367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.345367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.130856 (E_RNA) where: Base-Base interactions energy: -322.698 where: short stacking energy: -110.275 Base-Backbone interact. energy: 0.589 local terms energy: -102.021631 where: bonds (distance) C4'-P energy: -13.116 bonds (distance) P-C4' energy: -18.936 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -21.576 Dist. restrs. and SS energy: 10.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -598.203282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.203282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.498104 (E_RNA) where: Base-Base interactions energy: -435.357 where: short stacking energy: -164.502 Base-Backbone interact. energy: -0.004 local terms energy: -163.136489 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -31.231 flat angles C4'-P-C4' energy: -32.762 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -51.286 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -563.956423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.956423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.098749 (E_RNA) where: Base-Base interactions energy: -418.945 where: short stacking energy: -148.377 Base-Backbone interact. energy: 5.174 local terms energy: -150.327079 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -32.877 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -39.750 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: 4 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -556.583459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.583459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.899148 (E_RNA) where: Base-Base interactions energy: -412.437 where: short stacking energy: -152.794 Base-Backbone interact. energy: -1.122 local terms energy: -143.340312 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -30.701 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -39.601 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -575.098795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.098795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.585420 (E_RNA) where: Base-Base interactions energy: -423.216 where: short stacking energy: -164.855 Base-Backbone interact. energy: -0.004 local terms energy: -153.174362 where: bonds (distance) C4'-P energy: -29.487 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -51.775 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.809 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -560.218514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.218514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.815954 (E_RNA) where: Base-Base interactions energy: -410.614 where: short stacking energy: -155.294 Base-Backbone interact. energy: -0.331 local terms energy: -149.870942 where: bonds (distance) C4'-P energy: -23.123 bonds (distance) P-C4' energy: -30.925 flat angles C4'-P-C4' energy: -27.008 flat angles P-C4'-P energy: -25.369 tors. eta vs tors. theta energy: -43.446 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: 3 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -533.467563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.467563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.753503 (E_RNA) where: Base-Base interactions energy: -403.684 where: short stacking energy: -143.529 Base-Backbone interact. energy: 1.813 local terms energy: -131.882094 where: bonds (distance) C4'-P energy: -25.028 bonds (distance) P-C4' energy: -21.113 flat angles C4'-P-C4' energy: -27.381 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -38.577 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: 7, replica: 7 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -515.805974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.805974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.649239 (E_RNA) where: Base-Base interactions energy: -390.308 where: short stacking energy: -142.976 Base-Backbone interact. energy: 0.108 local terms energy: -128.449669 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -21.947 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -12.417 tors. eta vs tors. theta energy: -40.351 Dist. restrs. and SS energy: 2.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -499.993579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.993579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.994155 (E_RNA) where: Base-Base interactions energy: -378.068 where: short stacking energy: -137.895 Base-Backbone interact. energy: -0.781 local terms energy: -122.145768 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -18.541 flat angles C4'-P-C4' energy: -25.850 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -36.721 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -477.317864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.317864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.899070 (E_RNA) where: Base-Base interactions energy: -346.798 where: short stacking energy: -120.792 Base-Backbone interact. energy: -0.700 local terms energy: -134.401279 where: bonds (distance) C4'-P energy: -27.554 bonds (distance) P-C4' energy: -27.411 flat angles C4'-P-C4' energy: -24.732 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: -36.606 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: 5 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -422.762231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.762231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.126183 (E_RNA) where: Base-Base interactions energy: -333.436 where: short stacking energy: -110.798 Base-Backbone interact. energy: 0.158 local terms energy: -93.848203 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -22.285 flat angles P-C4'-P energy: -10.498 tors. eta vs tors. theta energy: -17.998 Dist. restrs. and SS energy: 4.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -597.157854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.157854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.265313 (E_RNA) where: Base-Base interactions energy: -427.843 where: short stacking energy: -158.277 Base-Backbone interact. energy: -0.052 local terms energy: -169.371131 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -31.929 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -26.321 tors. eta vs tors. theta energy: -49.446 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: 6 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -558.796934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.796934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.143502 (E_RNA) where: Base-Base interactions energy: -409.126 where: short stacking energy: -147.434 Base-Backbone interact. energy: -0.626 local terms energy: -149.391097 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -29.847 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -40.667 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -587.056802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.056802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.422616 (E_RNA) where: Base-Base interactions energy: -419.986 where: short stacking energy: -158.683 Base-Backbone interact. energy: -0.001 local terms energy: -167.435636 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -32.249 flat angles C4'-P-C4' energy: -36.435 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -49.877 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -548.580702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.580702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.793747 (E_RNA) where: Base-Base interactions energy: -411.734 where: short stacking energy: -144.985 Base-Backbone interact. energy: 2.403 local terms energy: -139.462808 where: bonds (distance) C4'-P energy: -19.705 bonds (distance) P-C4' energy: -30.521 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -38.164 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: 3 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -539.083166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.083166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.645600 (E_RNA) where: Base-Base interactions energy: -410.931 where: short stacking energy: -146.399 Base-Backbone interact. energy: 2.147 local terms energy: -130.860707 where: bonds (distance) C4'-P energy: -15.248 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -38.373 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -525.699809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.699809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.969477 (E_RNA) where: Base-Base interactions energy: -391.836 where: short stacking energy: -144.764 Base-Backbone interact. energy: 0.699 local terms energy: -134.832376 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -37.511 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: 1 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -508.972287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.972287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.462790 (E_RNA) where: Base-Base interactions energy: -383.277 where: short stacking energy: -143.182 Base-Backbone interact. energy: -0.508 local terms energy: -126.677279 where: bonds (distance) C4'-P energy: -21.729 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -27.472 flat angles P-C4'-P energy: -15.111 tors. eta vs tors. theta energy: -35.385 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -504.902020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.902020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.735283 (E_RNA) where: Base-Base interactions energy: -372.826 where: short stacking energy: -127.706 Base-Backbone interact. energy: -0.771 local terms energy: -132.138191 where: bonds (distance) C4'-P energy: -16.816 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -37.180 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: 9, replica: 9 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -481.894785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.894785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.491950 (E_RNA) where: Base-Base interactions energy: -366.113 where: short stacking energy: -131.997 Base-Backbone interact. energy: 0.036 local terms energy: -117.415184 where: bonds (distance) C4'-P energy: -19.934 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -13.157 tors. eta vs tors. theta energy: -31.709 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: 10, replica: 5 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -412.105984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.105984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.159636 (E_RNA) where: Base-Base interactions energy: -317.686 where: short stacking energy: -102.413 Base-Backbone interact. energy: 1.715 local terms energy: -99.188383 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -17.418 flat angles C4'-P-C4' energy: -21.608 flat angles P-C4'-P energy: -13.556 tors. eta vs tors. theta energy: -25.620 Dist. restrs. and SS energy: 3.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -594.731271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.731271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.095016 (E_RNA) where: Base-Base interactions energy: -433.607 where: short stacking energy: -160.344 Base-Backbone interact. energy: -0.003 local terms energy: -161.485078 where: bonds (distance) C4'-P energy: -29.000 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -27.782 tors. eta vs tors. theta energy: -49.993 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -592.210461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.210461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.558417 (E_RNA) where: Base-Base interactions energy: -430.644 where: short stacking energy: -162.355 Base-Backbone interact. energy: -0.001 local terms energy: -161.913289 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -29.205 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -25.707 tors. eta vs tors. theta energy: -49.605 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: 6 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -556.988924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.988924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.609156 (E_RNA) where: Base-Base interactions energy: -412.180 where: short stacking energy: -144.984 Base-Backbone interact. energy: 2.924 local terms energy: -148.353085 where: bonds (distance) C4'-P energy: -28.447 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -37.963 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -552.965299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.965299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.554633 (E_RNA) where: Base-Base interactions energy: -407.588 where: short stacking energy: -149.708 Base-Backbone interact. energy: -0.800 local terms energy: -145.166477 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -32.595 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -38.832 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: 3 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -551.438011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.438011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.997694 (E_RNA) where: Base-Base interactions energy: -403.806 where: short stacking energy: -148.778 Base-Backbone interact. energy: 3.279 local terms energy: -151.470515 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -41.726 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -542.124702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.124702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.707931 (E_RNA) where: Base-Base interactions energy: -405.637 where: short stacking energy: -147.727 Base-Backbone interact. energy: 0.216 local terms energy: -137.460751 where: bonds (distance) C4'-P energy: -25.322 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -16.832 tors. eta vs tors. theta energy: -38.547 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -518.887510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.887510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.474918 (E_RNA) where: Base-Base interactions energy: -381.655 where: short stacking energy: -144.898 Base-Backbone interact. energy: -0.152 local terms energy: -138.667355 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: -41.492 Dist. restrs. and SS energy: 1.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -493.056620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.056620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.804258 (E_RNA) where: Base-Base interactions energy: -370.532 where: short stacking energy: -129.088 Base-Backbone interact. energy: -0.063 local terms energy: -123.209347 where: bonds (distance) C4'-P energy: -16.181 bonds (distance) P-C4' energy: -27.258 flat angles C4'-P-C4' energy: -26.121 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -33.186 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -500.049950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.049950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.569489 (E_RNA) where: Base-Base interactions energy: -379.360 where: short stacking energy: -129.178 Base-Backbone interact. energy: -0.036 local terms energy: -123.173938 where: bonds (distance) C4'-P energy: -17.444 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -24.300 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -37.064 Dist. restrs. and SS energy: 2.520 (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: 5 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -411.309618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.309618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.365126 (E_RNA) where: Base-Base interactions energy: -303.872 where: short stacking energy: -98.453 Base-Backbone interact. energy: 8.151 local terms energy: -118.643781 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -23.460 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -24.596 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: 2 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -604.104511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.104511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.630527 (E_RNA) where: Base-Base interactions energy: -435.165 where: short stacking energy: -163.773 Base-Backbone interact. energy: -0.002 local terms energy: -169.463232 where: bonds (distance) C4'-P energy: -29.883 bonds (distance) P-C4' energy: -29.580 flat angles C4'-P-C4' energy: -34.132 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -52.695 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -590.288326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.288326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.356040 (E_RNA) where: Base-Base interactions energy: -425.736 where: short stacking energy: -162.390 Base-Backbone interact. energy: -0.010 local terms energy: -164.609612 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -32.460 flat angles C4'-P-C4' energy: -34.319 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -52.100 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: 4 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -546.414776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.414776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.758010 (E_RNA) where: Base-Base interactions energy: -401.604 where: short stacking energy: -145.510 Base-Backbone interact. energy: 1.140 local terms energy: -147.294037 where: bonds (distance) C4'-P energy: -29.571 bonds (distance) P-C4' energy: -20.431 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -41.468 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -549.050149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.050149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.363134 (E_RNA) where: Base-Base interactions energy: -408.568 where: short stacking energy: -152.748 Base-Backbone interact. energy: 0.627 local terms energy: -141.422442 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -23.605 flat angles C4'-P-C4' energy: -33.938 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -39.282 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -547.764314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.764314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.452939 (E_RNA) where: Base-Base interactions energy: -407.173 where: short stacking energy: -138.472 Base-Backbone interact. energy: -0.655 local terms energy: -141.907953 where: bonds (distance) C4'-P energy: -22.706 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -38.654 Dist. restrs. and SS energy: 1.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -531.026768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.026768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.220805 (E_RNA) where: Base-Base interactions energy: -410.719 where: short stacking energy: -144.893 Base-Backbone interact. energy: 1.991 local terms energy: -123.492881 where: bonds (distance) C4'-P energy: -14.366 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -39.974 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -511.097648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.097648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.655624 (E_RNA) where: Base-Base interactions energy: -379.619 where: short stacking energy: -133.238 Base-Backbone interact. energy: -0.159 local terms energy: -134.878127 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -35.545 Dist. restrs. and SS energy: 3.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -512.923535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.923535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.780981 (E_RNA) where: Base-Base interactions energy: -387.968 where: short stacking energy: -142.537 Base-Backbone interact. energy: 1.406 local terms energy: -127.219078 where: bonds (distance) C4'-P energy: -18.137 bonds (distance) P-C4' energy: -20.688 flat angles C4'-P-C4' energy: -24.630 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -42.614 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -416.596134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.596134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.243054 (E_RNA) where: Base-Base interactions energy: -308.816 where: short stacking energy: -106.903 Base-Backbone interact. energy: -1.225 local terms energy: -112.202247 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -23.693 flat angles C4'-P-C4' energy: -21.968 flat angles P-C4'-P energy: -18.805 tors. eta vs tors. theta energy: -26.999 Dist. restrs. and SS energy: 5.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -479.759811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.759811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.322391 (E_RNA) where: Base-Base interactions energy: -361.789 where: short stacking energy: -122.022 Base-Backbone interact. energy: -1.599 local terms energy: -119.933618 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -23.519 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -11.768 tors. eta vs tors. theta energy: -36.500 Dist. restrs. and SS energy: 3.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -605.924587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.924587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.090257 (E_RNA) where: Base-Base interactions energy: -436.564 where: short stacking energy: -161.883 Base-Backbone interact. energy: -0.006 local terms energy: -169.631405 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -31.830 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -26.178 tors. eta vs tors. theta energy: -53.442 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -593.745295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.745295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.886270 (E_RNA) where: Base-Base interactions energy: -430.853 where: short stacking energy: -163.681 Base-Backbone interact. energy: -0.007 local terms energy: -163.192947 where: bonds (distance) C4'-P energy: -21.761 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -34.695 flat angles P-C4'-P energy: -27.973 tors. eta vs tors. theta energy: -49.432 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -558.252246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.252246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.129981 (E_RNA) where: Base-Base interactions energy: -426.338 where: short stacking energy: -153.145 Base-Backbone interact. energy: 6.679 local terms energy: -139.471529 where: bonds (distance) C4'-P energy: -21.294 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -39.354 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -563.475697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.475697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.156222 (E_RNA) where: Base-Base interactions energy: -416.485 where: short stacking energy: -151.539 Base-Backbone interact. energy: 0.217 local terms energy: -147.887919 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -31.341 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -40.863 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: 231 Temperature: 1.100000 Total energy: -533.799581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.799581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.022584 (E_RNA) where: Base-Base interactions energy: -396.758 where: short stacking energy: -137.099 Base-Backbone interact. energy: -0.838 local terms energy: -137.426545 where: bonds (distance) C4'-P energy: -21.271 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -40.207 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -540.545279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.545279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.184427 (E_RNA) where: Base-Base interactions energy: -412.732 where: short stacking energy: -148.485 Base-Backbone interact. energy: -0.332 local terms energy: -128.120924 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -19.540 flat angles C4'-P-C4' energy: -25.517 flat angles P-C4'-P energy: -17.173 tors. eta vs tors. theta energy: -38.353 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: 231 Temperature: 1.200000 Total energy: -505.410076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.410076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.541471 (E_RNA) where: Base-Base interactions energy: -376.493 where: short stacking energy: -139.113 Base-Backbone interact. energy: -0.106 local terms energy: -130.942618 where: bonds (distance) C4'-P energy: -19.034 bonds (distance) P-C4' energy: -30.133 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -34.834 Dist. restrs. and SS energy: 2.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -509.321934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.321934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.279503 (E_RNA) where: Base-Base interactions energy: -383.296 where: short stacking energy: -140.512 Base-Backbone interact. energy: -0.009 local terms energy: -127.974676 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -17.658 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -15.872 tors. eta vs tors. theta energy: -38.652 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: 9, replica: 5 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -425.814560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.814560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.877746 (E_RNA) where: Base-Base interactions energy: -310.204 where: short stacking energy: -100.498 Base-Backbone interact. energy: 4.210 local terms energy: -122.883877 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: -22.303 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: 10, replica: 7 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -489.775001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.775001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.084693 (E_RNA) where: Base-Base interactions energy: -355.399 where: short stacking energy: -131.283 Base-Backbone interact. energy: 3.044 local terms energy: -140.729692 where: bonds (distance) C4'-P energy: -25.131 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -17.837 tors. eta vs tors. theta energy: -40.434 Dist. restrs. and SS energy: 3.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -599.639207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.639207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.897668 (E_RNA) where: Base-Base interactions energy: -430.814 where: short stacking energy: -160.046 Base-Backbone interact. energy: -0.001 local terms energy: -169.083526 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -30.771 flat angles C4'-P-C4' energy: -36.557 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -48.067 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: 2 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -584.620254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.620254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.786573 (E_RNA) where: Base-Base interactions energy: -429.436 where: short stacking energy: -160.811 Base-Backbone interact. energy: -0.006 local terms energy: -155.372183 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -23.002 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -50.722 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -559.956432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.956432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.323656 (E_RNA) where: Base-Base interactions energy: -412.076 where: short stacking energy: -146.887 Base-Backbone interact. energy: -0.641 local terms energy: -147.607459 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -41.354 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -559.037935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.037935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.388248 (E_RNA) where: Base-Base interactions energy: -417.367 where: short stacking energy: -148.830 Base-Backbone interact. energy: 0.354 local terms energy: -142.375714 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -21.268 flat angles C4'-P-C4' energy: -35.031 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -37.540 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: 3 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -543.134325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.134325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.665091 (E_RNA) where: Base-Base interactions energy: -413.352 where: short stacking energy: -151.433 Base-Backbone interact. energy: -0.528 local terms energy: -129.784856 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -27.042 flat angles P-C4'-P energy: -10.690 tors. eta vs tors. theta energy: -40.573 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -517.067272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.067272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.218834 (E_RNA) where: Base-Base interactions energy: -385.964 where: short stacking energy: -138.714 Base-Backbone interact. energy: 2.210 local terms energy: -135.465072 where: bonds (distance) C4'-P energy: -21.003 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -29.732 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -36.018 Dist. restrs. and SS energy: 2.152 (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: 10 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -515.291983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.291983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.448341 (E_RNA) where: Base-Base interactions energy: -387.364 where: short stacking energy: -141.075 Base-Backbone interact. energy: -0.318 local terms energy: -128.766726 where: bonds (distance) C4'-P energy: -22.515 bonds (distance) P-C4' energy: -18.188 flat angles C4'-P-C4' energy: -24.960 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -42.577 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: 8, replica: 9 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -490.792676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.792676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.941670 (E_RNA) where: Base-Base interactions energy: -365.625 where: short stacking energy: -136.983 Base-Backbone interact. energy: 5.036 local terms energy: -134.352024 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -36.012 Dist. restrs. and SS energy: 4.149 (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: 7 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -494.454164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.454164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.198372 (E_RNA) where: Base-Base interactions energy: -384.142 where: short stacking energy: -133.833 Base-Backbone interact. energy: -1.350 local terms energy: -111.254130 where: bonds (distance) C4'-P energy: -13.972 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -24.451 flat angles P-C4'-P energy: -12.606 tors. eta vs tors. theta energy: -33.413 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.548 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -425.418286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.418286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.618679 (E_RNA) where: Base-Base interactions energy: -317.881 where: short stacking energy: -112.059 Base-Backbone interact. energy: -0.429 local terms energy: -112.307971 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -20.969 flat angles C4'-P-C4' energy: -22.363 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -26.100 Dist. restrs. and SS energy: 5.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -597.182450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.182450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.282159 (E_RNA) where: Base-Base interactions energy: -433.206 where: short stacking energy: -163.336 Base-Backbone interact. energy: -0.005 local terms energy: -164.071243 where: bonds (distance) C4'-P energy: -30.425 bonds (distance) P-C4' energy: -32.923 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -48.373 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -592.802431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.802431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.085037 (E_RNA) where: Base-Base interactions energy: -427.818 where: short stacking energy: -162.785 Base-Backbone interact. energy: -0.000 local terms energy: -166.039073 where: bonds (distance) C4'-P energy: -28.767 bonds (distance) P-C4' energy: -31.749 flat angles C4'-P-C4' energy: -33.623 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -47.519 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.773 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -564.195878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.195878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.421512 (E_RNA) where: Base-Base interactions energy: -432.832 where: short stacking energy: -150.518 Base-Backbone interact. energy: -0.521 local terms energy: -131.068361 where: bonds (distance) C4'-P energy: -18.560 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -38.324 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: 3 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -559.968538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.968538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.969646 (E_RNA) where: Base-Base interactions energy: -412.977 where: short stacking energy: -149.305 Base-Backbone interact. energy: -0.375 local terms energy: -147.617750 where: bonds (distance) C4'-P energy: -31.833 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -41.179 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -549.663356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.663356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.950929 (E_RNA) where: Base-Base interactions energy: -408.162 where: short stacking energy: -148.004 Base-Backbone interact. energy: 1.149 local terms energy: -143.826293 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -38.646 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.888 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -525.795796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.795796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.374079 (E_RNA) where: Base-Base interactions energy: -391.564 where: short stacking energy: -142.223 Base-Backbone interact. energy: 0.099 local terms energy: -134.909572 where: bonds (distance) C4'-P energy: -19.016 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -24.132 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -41.677 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -526.749861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.749861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.985618 (E_RNA) where: Base-Base interactions energy: -394.385 where: short stacking energy: -141.801 Base-Backbone interact. energy: 2.398 local terms energy: -134.998146 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -25.639 flat angles C4'-P-C4' energy: -27.247 flat angles P-C4'-P energy: -19.258 tors. eta vs tors. theta energy: -40.895 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: 7 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -508.854012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.854012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.146925 (E_RNA) where: Base-Base interactions energy: -385.872 where: short stacking energy: -134.743 Base-Backbone interact. energy: 1.065 local terms energy: -129.339925 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -18.073 tors. eta vs tors. theta energy: -32.737 Dist. restrs. and SS energy: 5.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -506.799128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.799128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.871619 (E_RNA) where: Base-Base interactions energy: -378.119 where: short stacking energy: -136.742 Base-Backbone interact. energy: -0.736 local terms energy: -131.017128 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -24.001 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -39.523 Dist. restrs. and SS energy: 3.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -425.758551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.758551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.835555 (E_RNA) where: Base-Base interactions energy: -326.381 where: short stacking energy: -118.291 Base-Backbone interact. energy: 0.314 local terms energy: -105.768213 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -15.855 flat angles P-C4'-P energy: -13.053 tors. eta vs tors. theta energy: -24.623 Dist. restrs. and SS energy: 6.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -604.500627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.500627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.730990 (E_RNA) where: Base-Base interactions energy: -439.220 where: short stacking energy: -171.569 Base-Backbone interact. energy: -0.021 local terms energy: -165.490370 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -31.724 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -50.610 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -587.392388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.392388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.629898 (E_RNA) where: Base-Base interactions energy: -426.455 where: short stacking energy: -159.405 Base-Backbone interact. energy: -0.001 local terms energy: -161.173538 where: bonds (distance) C4'-P energy: -32.319 bonds (distance) P-C4' energy: -27.237 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -49.049 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -556.063918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.063918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.390948 (E_RNA) where: Base-Base interactions energy: -418.123 where: short stacking energy: -147.125 Base-Backbone interact. energy: 0.313 local terms energy: -138.581901 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -39.816 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -562.514503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.514503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.806303 (E_RNA) where: Base-Base interactions energy: -422.638 where: short stacking energy: -149.320 Base-Backbone interact. energy: 0.024 local terms energy: -140.192164 where: bonds (distance) C4'-P energy: -27.991 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -36.603 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: 1 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -552.723175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.723175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.229209 (E_RNA) where: Base-Base interactions energy: -412.926 where: short stacking energy: -145.594 Base-Backbone interact. energy: -0.650 local terms energy: -139.652977 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -27.856 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -39.721 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -513.026906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.026906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.107745 (E_RNA) where: Base-Base interactions energy: -389.585 where: short stacking energy: -134.950 Base-Backbone interact. energy: -0.031 local terms energy: -124.491885 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -18.969 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -36.434 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -507.787536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.787536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.454438 (E_RNA) where: Base-Base interactions energy: -365.959 where: short stacking energy: -129.328 Base-Backbone interact. energy: -1.260 local terms energy: -144.236347 where: bonds (distance) C4'-P energy: -29.099 bonds (distance) P-C4' energy: -30.469 flat angles C4'-P-C4' energy: -26.630 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -37.888 Dist. restrs. and SS energy: 3.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -499.804710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.804710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.186658 (E_RNA) where: Base-Base interactions energy: -380.154 where: short stacking energy: -134.111 Base-Backbone interact. energy: 0.131 local terms energy: -120.426946 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -23.520 flat angles C4'-P-C4' energy: -24.482 flat angles P-C4'-P energy: -16.586 tors. eta vs tors. theta energy: -34.298 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -495.163416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.163416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.878937 (E_RNA) where: Base-Base interactions energy: -370.860 where: short stacking energy: -134.254 Base-Backbone interact. energy: 0.612 local terms energy: -126.630665 where: bonds (distance) C4'-P energy: -18.864 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -27.324 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -35.852 Dist. restrs. and SS energy: 1.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -407.341458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.341458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.388215 (E_RNA) where: Base-Base interactions energy: -306.571 where: short stacking energy: -110.622 Base-Backbone interact. energy: 0.732 local terms energy: -104.548503 where: bonds (distance) C4'-P energy: -19.033 bonds (distance) P-C4' energy: -19.507 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -15.151 tors. eta vs tors. theta energy: -24.522 Dist. restrs. and SS energy: 3.047 (S_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: 235 Temperature: 0.900000 Total energy: -595.882806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.882806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.979753 (E_RNA) where: Base-Base interactions energy: -435.290 where: short stacking energy: -165.700 Base-Backbone interact. energy: -0.006 local terms energy: -160.683645 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -28.407 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -25.652 tors. eta vs tors. theta energy: -48.572 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -600.332009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.332009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.643235 (E_RNA) where: Base-Base interactions energy: -431.102 where: short stacking energy: -162.764 Base-Backbone interact. energy: -0.002 local terms energy: -169.539058 where: bonds (distance) C4'-P energy: -30.749 bonds (distance) P-C4' energy: -31.369 flat angles C4'-P-C4' energy: -28.545 flat angles P-C4'-P energy: -28.950 tors. eta vs tors. theta energy: -49.927 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -553.879552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.879552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.083426 (E_RNA) where: Base-Base interactions energy: -408.537 where: short stacking energy: -152.367 Base-Backbone interact. energy: -0.367 local terms energy: -146.179580 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -42.933 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -575.431258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.431258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.021596 (E_RNA) where: Base-Base interactions energy: -419.135 where: short stacking energy: -148.472 Base-Backbone interact. energy: -0.741 local terms energy: -156.146020 where: bonds (distance) C4'-P energy: -28.849 bonds (distance) P-C4' energy: -23.942 flat angles C4'-P-C4' energy: -33.765 flat angles P-C4'-P energy: -25.989 tors. eta vs tors. theta energy: -43.601 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: 5, replica: 4 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -544.733176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.733176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.907566 (E_RNA) where: Base-Base interactions energy: -395.864 where: short stacking energy: -138.269 Base-Backbone interact. energy: -0.105 local terms energy: -150.283551 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -31.412 flat angles C4'-P-C4' energy: -33.080 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -39.471 Dist. restrs. and SS energy: 1.174 (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: 6 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -528.943911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.943911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.052211 (E_RNA) where: Base-Base interactions energy: -393.922 where: short stacking energy: -141.526 Base-Backbone interact. energy: -0.245 local terms energy: -135.885563 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -16.666 tors. eta vs tors. theta energy: -38.120 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -524.736198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.736198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.403297 (E_RNA) where: Base-Base interactions energy: -385.075 where: short stacking energy: -142.496 Base-Backbone interact. energy: -0.022 local terms energy: -140.305695 where: bonds (distance) C4'-P energy: -29.268 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -29.178 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -41.295 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: 9 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -509.576626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.576626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.567173 (E_RNA) where: Base-Base interactions energy: -388.470 where: short stacking energy: -139.734 Base-Backbone interact. energy: 1.120 local terms energy: -123.217424 where: bonds (distance) C4'-P energy: -26.179 bonds (distance) P-C4' energy: -20.994 flat angles C4'-P-C4' energy: -21.543 flat angles P-C4'-P energy: -15.121 tors. eta vs tors. theta energy: -39.380 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -486.115816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.115816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.549835 (E_RNA) where: Base-Base interactions energy: -376.397 where: short stacking energy: -124.816 Base-Backbone interact. energy: -0.213 local terms energy: -109.940022 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -19.368 flat angles P-C4'-P energy: -14.689 tors. eta vs tors. theta energy: -31.565 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -408.048668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.048668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.142081 (E_RNA) where: Base-Base interactions energy: -314.558 where: short stacking energy: -107.028 Base-Backbone interact. energy: -0.170 local terms energy: -99.413408 where: bonds (distance) C4'-P energy: -14.952 bonds (distance) P-C4' energy: -19.681 flat angles C4'-P-C4' energy: -27.392 flat angles P-C4'-P energy: -15.170 tors. eta vs tors. theta energy: -22.217 Dist. restrs. and SS energy: 6.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -605.445974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.445974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.651871 (E_RNA) where: Base-Base interactions energy: -438.127 where: short stacking energy: -169.387 Base-Backbone interact. energy: -0.130 local terms energy: -167.395251 where: bonds (distance) C4'-P energy: -28.635 bonds (distance) P-C4' energy: -29.980 flat angles C4'-P-C4' energy: -32.748 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -51.203 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: 2 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -592.846318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.846318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.215960 (E_RNA) where: Base-Base interactions energy: -433.957 where: short stacking energy: -166.833 Base-Backbone interact. energy: -0.008 local terms energy: -159.466632 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -51.161 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -561.053296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.053296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.483937 (E_RNA) where: Base-Base interactions energy: -418.425 where: short stacking energy: -148.492 Base-Backbone interact. energy: -0.019 local terms energy: -143.039475 where: bonds (distance) C4'-P energy: -28.298 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -29.373 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -40.037 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -549.267322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.267322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.566083 (E_RNA) where: Base-Base interactions energy: -415.604 where: short stacking energy: -144.859 Base-Backbone interact. energy: -1.361 local terms energy: -132.600781 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -25.681 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -37.616 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -540.177723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.177723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.255289 (E_RNA) where: Base-Base interactions energy: -400.302 where: short stacking energy: -141.014 Base-Backbone interact. energy: -0.306 local terms energy: -140.646388 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -36.767 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -526.663167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.663167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.456822 (E_RNA) where: Base-Base interactions energy: -401.974 where: short stacking energy: -143.543 Base-Backbone interact. energy: 0.979 local terms energy: -126.462623 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -24.599 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -36.849 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -524.751293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.751293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.272069 (E_RNA) where: Base-Base interactions energy: -396.147 where: short stacking energy: -147.712 Base-Backbone interact. energy: -0.753 local terms energy: -128.372730 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -18.122 flat angles C4'-P-C4' energy: -24.827 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -42.034 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: 236 Temperature: 1.250000 Total energy: -504.014626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.014626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.755788 (E_RNA) where: Base-Base interactions energy: -370.804 where: short stacking energy: -137.399 Base-Backbone interact. energy: -0.771 local terms energy: -134.180117 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -13.369 tors. eta vs tors. theta energy: -35.893 Dist. restrs. and SS energy: 1.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -488.192889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.192889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.005453 (E_RNA) where: Base-Base interactions energy: -367.625 where: short stacking energy: -132.176 Base-Backbone interact. energy: 1.821 local terms energy: -125.200852 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -28.876 flat angles P-C4'-P energy: -15.625 tors. eta vs tors. theta energy: -33.826 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: 10, replica: 5 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -413.461977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.461977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.145737 (E_RNA) where: Base-Base interactions energy: -314.102 where: short stacking energy: -105.312 Base-Backbone interact. energy: 4.464 local terms energy: -108.508426 where: bonds (distance) C4'-P energy: -15.522 bonds (distance) P-C4' energy: -24.004 flat angles C4'-P-C4' energy: -23.701 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: -29.109 Dist. restrs. and SS energy: 4.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -594.647599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.647599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.851174 (E_RNA) where: Base-Base interactions energy: -436.139 where: short stacking energy: -167.487 Base-Backbone interact. energy: -0.001 local terms energy: -158.711211 where: bonds (distance) C4'-P energy: -28.136 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -48.958 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -595.497701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.497701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.640643 (E_RNA) where: Base-Base interactions energy: -433.028 where: short stacking energy: -164.266 Base-Backbone interact. energy: -0.576 local terms energy: -162.037049 where: bonds (distance) C4'-P energy: -29.821 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -48.803 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: 1 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -557.459589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.459589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.807304 (E_RNA) where: Base-Base interactions energy: -403.543 where: short stacking energy: -147.413 Base-Backbone interact. energy: -0.880 local terms energy: -153.384312 where: bonds (distance) C4'-P energy: -30.290 bonds (distance) P-C4' energy: -31.469 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -40.034 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -554.251336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.251336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.603549 (E_RNA) where: Base-Base interactions energy: -420.242 where: short stacking energy: -149.332 Base-Backbone interact. energy: 1.922 local terms energy: -136.283237 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -20.242 flat angles C4'-P-C4' energy: -34.750 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -38.170 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: 237 Temperature: 1.100000 Total energy: -538.387400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.387400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.113432 (E_RNA) where: Base-Base interactions energy: -396.502 where: short stacking energy: -144.888 Base-Backbone interact. energy: 0.155 local terms energy: -142.766640 where: bonds (distance) C4'-P energy: -23.488 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -40.315 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -537.100305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.100305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.895042 (E_RNA) where: Base-Base interactions energy: -402.224 where: short stacking energy: -143.162 Base-Backbone interact. energy: -0.162 local terms energy: -135.732151 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -27.093 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -40.945 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -530.356242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.356242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.610031 (E_RNA) where: Base-Base interactions energy: -399.093 where: short stacking energy: -147.411 Base-Backbone interact. energy: -0.419 local terms energy: -132.097970 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -23.812 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -39.816 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: 8, replica: 7 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -509.021004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.021004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.247345 (E_RNA) where: Base-Base interactions energy: -381.311 where: short stacking energy: -136.821 Base-Backbone interact. energy: -0.297 local terms energy: -128.639273 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -22.673 flat angles P-C4'-P energy: -13.924 tors. eta vs tors. theta energy: -41.375 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: 9, replica: 9 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -484.053796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.053796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.100858 (E_RNA) where: Base-Base interactions energy: -352.693 where: short stacking energy: -128.061 Base-Backbone interact. energy: 0.109 local terms energy: -135.516746 where: bonds (distance) C4'-P energy: -28.212 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -15.849 tors. eta vs tors. theta energy: -36.655 Dist. restrs. and SS energy: 4.047 (S_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: 237 Temperature: 1.350000 Total energy: -434.475116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.475116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.180230 (E_RNA) where: Base-Base interactions energy: -330.243 where: short stacking energy: -115.322 Base-Backbone interact. energy: 0.904 local terms energy: -111.841977 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -19.859 flat angles C4'-P-C4' energy: -21.533 flat angles P-C4'-P energy: -18.993 tors. eta vs tors. theta energy: -24.858 Dist. restrs. and SS energy: 6.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -603.942671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.942671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.054246 (E_RNA) where: Base-Base interactions energy: -448.050 where: short stacking energy: -169.977 Base-Backbone interact. energy: -0.280 local terms energy: -155.724256 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -29.807 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -48.283 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -589.984967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.984967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.167858 (E_RNA) where: Base-Base interactions energy: -435.120 where: short stacking energy: -165.513 Base-Backbone interact. energy: -0.012 local terms energy: -155.035869 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -48.200 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: 3 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -573.727138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.727138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.149442 (E_RNA) where: Base-Base interactions energy: -424.895 where: short stacking energy: -151.429 Base-Backbone interact. energy: -0.489 local terms energy: -148.766016 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -39.399 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -567.945266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.945266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.920254 (E_RNA) where: Base-Base interactions energy: -416.218 where: short stacking energy: -147.157 Base-Backbone interact. energy: -0.529 local terms energy: -152.215914 where: bonds (distance) C4'-P energy: -28.809 bonds (distance) P-C4' energy: -29.464 flat angles C4'-P-C4' energy: -28.128 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -41.917 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -533.061632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.061632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.484942 (E_RNA) where: Base-Base interactions energy: -387.434 where: short stacking energy: -138.915 Base-Backbone interact. energy: 0.040 local terms energy: -147.666759 where: bonds (distance) C4'-P energy: -31.443 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -38.064 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -527.895931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.895931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.801583 (E_RNA) where: Base-Base interactions energy: -395.616 where: short stacking energy: -142.220 Base-Backbone interact. energy: 0.498 local terms energy: -134.682684 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -22.008 flat angles C4'-P-C4' energy: -25.139 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -40.432 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: 7, replica: 7 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -517.454652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.454652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.019004 (E_RNA) where: Base-Base interactions energy: -389.358 where: short stacking energy: -138.849 Base-Backbone interact. energy: -1.106 local terms energy: -127.554577 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -26.113 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -39.018 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -516.928539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.928539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.670704 (E_RNA) where: Base-Base interactions energy: -394.948 where: short stacking energy: -142.930 Base-Backbone interact. energy: 1.209 local terms energy: -123.932140 where: bonds (distance) C4'-P energy: -15.362 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -20.724 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -40.182 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -460.857513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.857513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.853131 (E_RNA) where: Base-Base interactions energy: -353.382 where: short stacking energy: -130.674 Base-Backbone interact. energy: 0.746 local terms energy: -116.217332 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -20.991 flat angles P-C4'-P energy: -17.464 tors. eta vs tors. theta energy: -33.702 Dist. restrs. and SS energy: 7.996 (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: 5 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -445.963433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.963433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.645583 (E_RNA) where: Base-Base interactions energy: -349.297 where: short stacking energy: -119.470 Base-Backbone interact. energy: 1.567 local terms energy: -100.304043 where: bonds (distance) C4'-P energy: -16.634 bonds (distance) P-C4' energy: -14.145 flat angles C4'-P-C4' energy: -27.750 flat angles P-C4'-P energy: -15.111 tors. eta vs tors. theta energy: -26.664 Dist. restrs. and SS energy: 1.682 (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: 8 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -596.021849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.021849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.471826 (E_RNA) where: Base-Base interactions energy: -434.127 where: short stacking energy: -160.961 Base-Backbone interact. energy: -0.002 local terms energy: -162.342678 where: bonds (distance) C4'-P energy: -30.411 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -26.209 tors. eta vs tors. theta energy: -50.134 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: 2 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -590.572011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.572011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.239147 (E_RNA) where: Base-Base interactions energy: -428.020 where: short stacking energy: -164.507 Base-Backbone interact. energy: -0.000 local terms energy: -163.218404 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -27.076 tors. eta vs tors. theta energy: -52.076 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -566.975301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.975301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.317963 (E_RNA) where: Base-Base interactions energy: -422.623 where: short stacking energy: -152.255 Base-Backbone interact. energy: 1.982 local terms energy: -146.927036 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -28.337 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -42.509 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -567.507695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.507695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.448397 (E_RNA) where: Base-Base interactions energy: -416.978 where: short stacking energy: -149.373 Base-Backbone interact. energy: -2.973 local terms energy: -148.497685 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -34.212 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -40.161 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -539.995472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.995472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.847229 (E_RNA) where: Base-Base interactions energy: -402.617 where: short stacking energy: -144.903 Base-Backbone interact. energy: -1.016 local terms energy: -137.233952 where: bonds (distance) C4'-P energy: -25.902 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -39.845 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -528.802063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.802063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.559460 (E_RNA) where: Base-Base interactions energy: -399.161 where: short stacking energy: -138.149 Base-Backbone interact. energy: -0.631 local terms energy: -129.767291 where: bonds (distance) C4'-P energy: -22.903 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -24.448 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -38.226 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -519.236102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.236102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.568910 (E_RNA) where: Base-Base interactions energy: -386.248 where: short stacking energy: -132.380 Base-Backbone interact. energy: 4.396 local terms energy: -140.956387 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -32.676 flat angles C4'-P-C4' energy: -28.070 flat angles P-C4'-P energy: -18.194 tors. eta vs tors. theta energy: -37.805 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.239 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -554.204237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.204237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.990390 (E_RNA) where: Base-Base interactions energy: -398.570 where: short stacking energy: -150.665 Base-Backbone interact. energy: -0.004 local terms energy: -156.516031 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -31.285 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: -47.876 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -481.169422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.169422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.297402 (E_RNA) where: Base-Base interactions energy: -362.599 where: short stacking energy: -134.893 Base-Backbone interact. energy: 3.026 local terms energy: -124.724316 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -31.262 flat angles C4'-P-C4' energy: -26.660 flat angles P-C4'-P energy: -13.074 tors. eta vs tors. theta energy: -34.234 Dist. restrs. and SS energy: 3.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -444.389805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.389805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.129939 (E_RNA) where: Base-Base interactions energy: -337.505 where: short stacking energy: -119.542 Base-Backbone interact. energy: 1.015 local terms energy: -110.639132 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -18.008 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -26.358 Dist. restrs. and SS energy: 2.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -598.424658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.424658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.814081 (E_RNA) where: Base-Base interactions energy: -438.180 where: short stacking energy: -168.250 Base-Backbone interact. energy: -0.013 local terms energy: -160.621534 where: bonds (distance) C4'-P energy: -33.069 bonds (distance) P-C4' energy: -20.994 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -50.331 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -588.546470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.546470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.866177 (E_RNA) where: Base-Base interactions energy: -425.374 where: short stacking energy: -161.087 Base-Backbone interact. energy: -0.001 local terms energy: -163.490994 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -31.692 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -52.660 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -569.826041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.826041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.101163 (E_RNA) where: Base-Base interactions energy: -423.767 where: short stacking energy: -154.094 Base-Backbone interact. energy: 0.194 local terms energy: -146.528310 where: bonds (distance) C4'-P energy: -28.116 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -39.620 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: 1 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -551.289103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.289103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.298215 (E_RNA) where: Base-Base interactions energy: -397.882 where: short stacking energy: -142.645 Base-Backbone interact. energy: -0.287 local terms energy: -154.149974 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -32.278 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -40.772 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -535.459906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.459906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.741209 (E_RNA) where: Base-Base interactions energy: -390.284 where: short stacking energy: -132.949 Base-Backbone interact. energy: 0.844 local terms energy: -147.300923 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -28.939 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -42.109 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -516.647426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.647426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.020694 (E_RNA) where: Base-Base interactions energy: -386.883 where: short stacking energy: -136.716 Base-Backbone interact. energy: 4.362 local terms energy: -135.499773 where: bonds (distance) C4'-P energy: -21.885 bonds (distance) P-C4' energy: -17.646 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -41.572 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: 7, replica: 10 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -560.465226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.465226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.020505 (E_RNA) where: Base-Base interactions energy: -416.461 where: short stacking energy: -155.541 Base-Backbone interact. energy: -0.001 local terms energy: -144.558498 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -24.111 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -49.369 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: 7 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -511.369417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.369417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.987212 (E_RNA) where: Base-Base interactions energy: -372.851 where: short stacking energy: -133.106 Base-Backbone interact. energy: -1.047 local terms energy: -139.243752 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -38.840 Dist. restrs. and SS energy: 1.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -464.194618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.194618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.721561 (E_RNA) where: Base-Base interactions energy: -344.266 where: short stacking energy: -118.593 Base-Backbone interact. energy: -1.754 local terms energy: -120.701032 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -27.185 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -29.651 Dist. restrs. and SS energy: 2.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -476.843115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.843115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.989382 (E_RNA) where: Base-Base interactions energy: -352.561 where: short stacking energy: -128.017 Base-Backbone interact. energy: 3.177 local terms energy: -130.604888 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -32.916 Dist. restrs. and SS energy: 3.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -598.825682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.825682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.044083 (E_RNA) where: Base-Base interactions energy: -430.212 where: short stacking energy: -163.183 Base-Backbone interact. energy: -0.575 local terms energy: -168.257532 where: bonds (distance) C4'-P energy: -29.561 bonds (distance) P-C4' energy: -30.491 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -27.348 tors. eta vs tors. theta energy: -48.718 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -593.936659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.936659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.213924 (E_RNA) where: Base-Base interactions energy: -430.431 where: short stacking energy: -164.493 Base-Backbone interact. energy: 0.375 local terms energy: -164.158197 where: bonds (distance) C4'-P energy: -31.306 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -47.765 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: 3 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -568.552083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.552083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.786261 (E_RNA) where: Base-Base interactions energy: -426.204 where: short stacking energy: -153.881 Base-Backbone interact. energy: 1.070 local terms energy: -143.652106 where: bonds (distance) C4'-P energy: -22.990 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -40.624 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: 6 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -538.578461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.578461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.116243 (E_RNA) where: Base-Base interactions energy: -392.183 where: short stacking energy: -136.445 Base-Backbone interact. energy: -0.310 local terms energy: -146.622751 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -41.267 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -542.511146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.511146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.116187 (E_RNA) where: Base-Base interactions energy: -395.954 where: short stacking energy: -148.136 Base-Backbone interact. energy: 3.038 local terms energy: -152.567878 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -25.044 tors. eta vs tors. theta energy: -43.353 Dist. restrs. and SS energy: 1.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.369 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -539.788142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.788142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.764965 (E_RNA) where: Base-Base interactions energy: -393.595 where: short stacking energy: -145.125 Base-Backbone interact. energy: -0.001 local terms energy: -147.168896 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -22.142 flat angles C4'-P-C4' energy: -27.540 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -47.427 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -528.505676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.505676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.811748 (E_RNA) where: Base-Base interactions energy: -386.910 where: short stacking energy: -133.186 Base-Backbone interact. energy: -0.274 local terms energy: -141.627500 where: bonds (distance) C4'-P energy: -26.416 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -27.319 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -40.581 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: 5 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -480.278625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.278625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.608256 (E_RNA) where: Base-Base interactions energy: -360.412 where: short stacking energy: -127.142 Base-Backbone interact. energy: -0.595 local terms energy: -121.601020 where: bonds (distance) C4'-P energy: -12.772 bonds (distance) P-C4' energy: -29.538 flat angles C4'-P-C4' energy: -26.144 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -29.279 Dist. restrs. and SS energy: 2.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -504.419656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.419656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.188888 (E_RNA) where: Base-Base interactions energy: -384.102 where: short stacking energy: -140.471 Base-Backbone interact. energy: 0.247 local terms energy: -121.402511 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -12.594 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -16.994 tors. eta vs tors. theta energy: -39.498 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -479.485053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.485053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.872790 (E_RNA) where: Base-Base interactions energy: -363.694 where: short stacking energy: -133.640 Base-Backbone interact. energy: 0.971 local terms energy: -118.414024 where: bonds (distance) C4'-P energy: -17.169 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -25.799 flat angles P-C4'-P energy: -17.964 tors. eta vs tors. theta energy: -34.911 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -605.875185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.875185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.951857 (E_RNA) where: Base-Base interactions energy: -436.327 where: short stacking energy: -163.840 Base-Backbone interact. energy: -0.002 local terms energy: -169.622387 where: bonds (distance) C4'-P energy: -31.128 bonds (distance) P-C4' energy: -31.090 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -51.592 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: 8 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -588.964188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.964188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.123702 (E_RNA) where: Base-Base interactions energy: -421.637 where: short stacking energy: -154.874 Base-Backbone interact. energy: -0.040 local terms energy: -167.447073 where: bonds (distance) C4'-P energy: -30.653 bonds (distance) P-C4' energy: -35.206 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -47.524 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: 3 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -570.327285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.327285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.774881 (E_RNA) where: Base-Base interactions energy: -415.158 where: short stacking energy: -150.572 Base-Backbone interact. energy: -0.372 local terms energy: -155.632288 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -31.877 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -40.430 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -542.866395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.866395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.446431 (E_RNA) where: Base-Base interactions energy: -409.126 where: short stacking energy: -145.344 Base-Backbone interact. energy: -0.457 local terms energy: -133.863373 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -17.557 flat angles C4'-P-C4' energy: -27.650 flat angles P-C4'-P energy: -19.567 tors. eta vs tors. theta energy: -42.425 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: 5, replica: 10 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -564.312020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.312020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.474343 (E_RNA) where: Base-Base interactions energy: -413.975 where: short stacking energy: -153.944 Base-Backbone interact. energy: -0.002 local terms energy: -150.497596 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -47.806 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -542.552587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.552587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.499308 (E_RNA) where: Base-Base interactions energy: -412.165 where: short stacking energy: -148.108 Base-Backbone interact. energy: 3.030 local terms energy: -135.034297 where: bonds (distance) C4'-P energy: -18.107 bonds (distance) P-C4' energy: -29.299 flat angles C4'-P-C4' energy: -26.470 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -40.748 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -519.819048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.819048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.552745 (E_RNA) where: Base-Base interactions energy: -391.419 where: short stacking energy: -144.782 Base-Backbone interact. energy: -0.846 local terms energy: -128.286889 where: bonds (distance) C4'-P energy: -19.595 bonds (distance) P-C4' energy: -21.447 flat angles C4'-P-C4' energy: -33.036 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -36.075 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -464.668429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.668429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.324274 (E_RNA) where: Base-Base interactions energy: -349.662 where: short stacking energy: -121.982 Base-Backbone interact. energy: -1.730 local terms energy: -115.932484 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -27.188 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -22.645 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: 7 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -512.880504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.880504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.898556 (E_RNA) where: Base-Base interactions energy: -382.706 where: short stacking energy: -131.203 Base-Backbone interact. energy: 1.516 local terms energy: -132.708148 where: bonds (distance) C4'-P energy: -18.703 bonds (distance) P-C4' energy: -22.062 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -40.469 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: 10, replica: 9 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -466.181838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.181838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.972424 (E_RNA) where: Base-Base interactions energy: -363.225 where: short stacking energy: -123.293 Base-Backbone interact. energy: 3.052 local terms energy: -111.798971 where: bonds (distance) C4'-P energy: -20.793 bonds (distance) P-C4' energy: -22.625 flat angles C4'-P-C4' energy: -27.886 flat angles P-C4'-P energy: -6.311 tors. eta vs tors. theta energy: -34.184 Dist. restrs. and SS energy: 5.791 (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: 2 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -599.205399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.205399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.457105 (E_RNA) where: Base-Base interactions energy: -431.243 where: short stacking energy: -166.545 Base-Backbone interact. energy: -0.041 local terms energy: -168.173574 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -35.706 flat angles P-C4'-P energy: -27.603 tors. eta vs tors. theta energy: -51.920 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -571.409358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.409358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.386229 (E_RNA) where: Base-Base interactions energy: -416.614 where: short stacking energy: -150.524 Base-Backbone interact. energy: 2.142 local terms energy: -159.057998 where: bonds (distance) C4'-P energy: -25.032 bonds (distance) P-C4' energy: -35.054 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -25.537 tors. eta vs tors. theta energy: -41.805 Dist. restrs. and SS energy: 1.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -581.620969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.620969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.711668 (E_RNA) where: Base-Base interactions energy: -417.933 where: short stacking energy: -161.472 Base-Backbone interact. energy: -0.123 local terms energy: -164.249936 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -29.247 flat angles C4'-P-C4' energy: -33.891 flat angles P-C4'-P energy: -26.908 tors. eta vs tors. theta energy: -49.198 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -572.608483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.608483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.976827 (E_RNA) where: Base-Base interactions energy: -425.097 where: short stacking energy: -165.004 Base-Backbone interact. energy: -0.042 local terms energy: -147.837492 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -49.058 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -536.627166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.627166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.781435 (E_RNA) where: Base-Base interactions energy: -402.415 where: short stacking energy: -145.207 Base-Backbone interact. energy: -0.655 local terms energy: -135.711155 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -21.223 flat angles C4'-P-C4' energy: -25.734 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -41.856 Dist. restrs. and SS energy: 2.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -537.739203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.739203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.228628 (E_RNA) where: Base-Base interactions energy: -402.941 where: short stacking energy: -148.336 Base-Backbone interact. energy: -0.272 local terms energy: -135.654383 where: bonds (distance) C4'-P energy: -17.951 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -42.332 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -514.869139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.869139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.094342 (E_RNA) where: Base-Base interactions energy: -386.630 where: short stacking energy: -133.784 Base-Backbone interact. energy: 3.079 local terms energy: -131.806863 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -21.985 flat angles C4'-P-C4' energy: -27.994 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -37.241 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -535.026912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.026912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.248849 (E_RNA) where: Base-Base interactions energy: -402.105 where: short stacking energy: -141.839 Base-Backbone interact. energy: 0.349 local terms energy: -133.492858 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -40.163 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: 9, replica: 5 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -452.318975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.318975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.923197 (E_RNA) where: Base-Base interactions energy: -331.456 where: short stacking energy: -109.240 Base-Backbone interact. energy: 0.149 local terms energy: -126.616045 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -32.516 Dist. restrs. and SS energy: 5.604 (S_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: 243 Temperature: 1.350000 Total energy: -472.775151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.775151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.238746 (E_RNA) where: Base-Base interactions energy: -368.657 where: short stacking energy: -131.264 Base-Backbone interact. energy: -0.420 local terms energy: -105.162377 where: bonds (distance) C4'-P energy: -15.220 bonds (distance) P-C4' energy: -16.121 flat angles C4'-P-C4' energy: -20.557 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -35.289 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: 1, replica: 3 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -565.937689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.937689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.905249 (E_RNA) where: Base-Base interactions energy: -409.627 where: short stacking energy: -150.120 Base-Backbone interact. energy: -1.696 local terms energy: -155.581809 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -33.006 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -26.804 tors. eta vs tors. theta energy: -41.414 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -591.472841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.472841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.624090 (E_RNA) where: Base-Base interactions energy: -427.657 where: short stacking energy: -161.845 Base-Backbone interact. energy: -0.002 local terms energy: -163.964973 where: bonds (distance) C4'-P energy: -30.658 bonds (distance) P-C4' energy: -28.485 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -47.729 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -569.381283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.381283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.702014 (E_RNA) where: Base-Base interactions energy: -424.467 where: short stacking energy: -161.134 Base-Backbone interact. energy: -0.005 local terms energy: -145.229795 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -28.042 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -48.176 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -574.734881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.734881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.928177 (E_RNA) where: Base-Base interactions energy: -424.033 where: short stacking energy: -161.226 Base-Backbone interact. energy: -0.001 local terms energy: -150.985606 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -48.936 Dist. restrs. and SS energy: 0.193 (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: 1 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -543.619697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.619697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.798041 (E_RNA) where: Base-Base interactions energy: -415.770 where: short stacking energy: -147.220 Base-Backbone interact. energy: -0.202 local terms energy: -129.013813 where: bonds (distance) C4'-P energy: -7.025 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -41.321 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.188 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -523.994719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.994719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.256295 (E_RNA) where: Base-Base interactions energy: -379.276 where: short stacking energy: -136.350 Base-Backbone interact. energy: 0.433 local terms energy: -147.412861 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -39.298 Dist. restrs. and SS energy: 2.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -522.902310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.902310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.678197 (E_RNA) where: Base-Base interactions energy: -393.248 where: short stacking energy: -145.011 Base-Backbone interact. energy: -0.366 local terms energy: -132.944074 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -39.978 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.879 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -508.798745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.798745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.599620 (E_RNA) where: Base-Base interactions energy: -388.247 where: short stacking energy: -144.285 Base-Backbone interact. energy: -0.985 local terms energy: -122.995652 where: bonds (distance) C4'-P energy: -25.811 bonds (distance) P-C4' energy: -18.416 flat angles C4'-P-C4' energy: -24.478 flat angles P-C4'-P energy: -15.601 tors. eta vs tors. theta energy: -38.689 Dist. restrs. and SS energy: 2.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.628 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -493.647769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.647769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.415746 (E_RNA) where: Base-Base interactions energy: -368.351 where: short stacking energy: -135.364 Base-Backbone interact. energy: 3.494 local terms energy: -133.558340 where: bonds (distance) C4'-P energy: -22.138 bonds (distance) P-C4' energy: -21.608 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -40.716 Dist. restrs. and SS energy: 4.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -472.172605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.172605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.638413 (E_RNA) where: Base-Base interactions energy: -367.554 where: short stacking energy: -121.280 Base-Backbone interact. energy: 1.727 local terms energy: -106.810620 where: bonds (distance) C4'-P energy: -18.811 bonds (distance) P-C4' energy: -20.463 flat angles C4'-P-C4' energy: -23.266 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -25.299 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: 1, replica: 3 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -575.710235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.710235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.141702 (E_RNA) where: Base-Base interactions energy: -420.673 where: short stacking energy: -153.067 Base-Backbone interact. energy: -1.314 local terms energy: -158.403232 where: bonds (distance) C4'-P energy: -28.595 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -34.715 flat angles P-C4'-P energy: -26.826 tors. eta vs tors. theta energy: -41.821 Dist. restrs. and SS energy: 2.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.249 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -581.142756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.142756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.493791 (E_RNA) where: Base-Base interactions energy: -418.752 where: short stacking energy: -156.378 Base-Backbone interact. energy: -0.009 local terms energy: -162.733002 where: bonds (distance) C4'-P energy: -30.089 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -27.673 tors. eta vs tors. theta energy: -49.434 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: 2 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -582.346775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.346775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.647490 (E_RNA) where: Base-Base interactions energy: -417.059 where: short stacking energy: -159.989 Base-Backbone interact. energy: -0.209 local terms energy: -165.379315 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -30.273 flat angles C4'-P-C4' energy: -33.413 flat angles P-C4'-P energy: -25.409 tors. eta vs tors. theta energy: -48.892 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: 1 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -556.580585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.580585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.161908 (E_RNA) where: Base-Base interactions energy: -415.984 where: short stacking energy: -140.893 Base-Backbone interact. energy: -1.950 local terms energy: -140.142101 where: bonds (distance) C4'-P energy: -23.069 bonds (distance) P-C4' energy: -22.065 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -41.250 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.914 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -567.795760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.795760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.135723 (E_RNA) where: Base-Base interactions energy: -428.767 where: short stacking energy: -164.154 Base-Backbone interact. energy: -0.001 local terms energy: -139.367926 where: bonds (distance) C4'-P energy: -23.575 bonds (distance) P-C4' energy: -19.928 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -49.107 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -535.789308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.789308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.095953 (E_RNA) where: Base-Base interactions energy: -400.877 where: short stacking energy: -140.840 Base-Backbone interact. energy: 0.066 local terms energy: -135.376158 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -22.251 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -38.420 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -521.025438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.025438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.958934 (E_RNA) where: Base-Base interactions energy: -397.633 where: short stacking energy: -142.895 Base-Backbone interact. energy: 0.076 local terms energy: -124.401380 where: bonds (distance) C4'-P energy: -13.221 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -38.904 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -516.103926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.103926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.876111 (E_RNA) where: Base-Base interactions energy: -384.796 where: short stacking energy: -135.304 Base-Backbone interact. energy: -0.903 local terms energy: -131.176726 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -21.223 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -36.140 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -484.912278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.912278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.766970 (E_RNA) where: Base-Base interactions energy: -365.704 where: short stacking energy: -128.842 Base-Backbone interact. energy: 0.265 local terms energy: -121.327524 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -21.399 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -33.673 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: 5 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -458.245191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.245191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.091980 (E_RNA) where: Base-Base interactions energy: -346.518 where: short stacking energy: -116.825 Base-Backbone interact. energy: 2.567 local terms energy: -117.555192 where: bonds (distance) C4'-P energy: -16.241 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -24.998 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -27.600 Dist. restrs. and SS energy: 2.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -584.704817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.704817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.121782 (E_RNA) where: Base-Base interactions energy: -431.121 where: short stacking energy: -162.122 Base-Backbone interact. energy: -0.004 local terms energy: -153.996298 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -51.427 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -562.367102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.367102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.857498 (E_RNA) where: Base-Base interactions energy: -407.978 where: short stacking energy: -148.845 Base-Backbone interact. energy: -0.241 local terms energy: -154.638958 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -32.483 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -42.359 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -586.328258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.328258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.484620 (E_RNA) where: Base-Base interactions energy: -429.520 where: short stacking energy: -162.563 Base-Backbone interact. energy: -0.001 local terms energy: -157.041299 where: bonds (distance) C4'-P energy: -21.906 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -49.425 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -551.208797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.208797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.999752 (E_RNA) where: Base-Base interactions energy: -407.875 where: short stacking energy: -143.482 Base-Backbone interact. energy: -1.012 local terms energy: -143.112790 where: bonds (distance) C4'-P energy: -30.632 bonds (distance) P-C4' energy: -18.653 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -36.343 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: 5, replica: 8 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -570.483830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.483830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.236922 (E_RNA) where: Base-Base interactions energy: -423.981 where: short stacking energy: -162.287 Base-Backbone interact. energy: -0.001 local terms energy: -147.379291 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -24.527 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -48.365 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -521.094219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.094219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.178938 (E_RNA) where: Base-Base interactions energy: -390.519 where: short stacking energy: -136.552 Base-Backbone interact. energy: 0.195 local terms energy: -131.855483 where: bonds (distance) C4'-P energy: -29.078 bonds (distance) P-C4' energy: -21.118 flat angles C4'-P-C4' energy: -25.287 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -36.829 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: 7, replica: 4 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -519.494041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.494041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.068230 (E_RNA) where: Base-Base interactions energy: -393.084 where: short stacking energy: -138.469 Base-Backbone interact. energy: 0.628 local terms energy: -127.654551 where: bonds (distance) C4'-P energy: -15.842 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -25.851 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -39.091 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -521.373847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.373847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.133110 (E_RNA) where: Base-Base interactions energy: -387.544 where: short stacking energy: -140.823 Base-Backbone interact. energy: 0.156 local terms energy: -134.744862 where: bonds (distance) C4'-P energy: -12.284 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -26.045 tors. eta vs tors. theta energy: -41.468 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -473.457024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.457024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.135689 (E_RNA) where: Base-Base interactions energy: -360.056 where: short stacking energy: -131.820 Base-Backbone interact. energy: -0.465 local terms energy: -116.615543 where: bonds (distance) C4'-P energy: -18.990 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -26.875 flat angles P-C4'-P energy: -14.422 tors. eta vs tors. theta energy: -31.792 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: 5 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -423.859405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.859405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.593111 (E_RNA) where: Base-Base interactions energy: -331.182 where: short stacking energy: -112.175 Base-Backbone interact. energy: 0.340 local terms energy: -96.751677 where: bonds (distance) C4'-P energy: -10.516 bonds (distance) P-C4' energy: -9.230 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -28.097 Dist. restrs. and SS energy: 3.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -595.772684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.772684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.912958 (E_RNA) where: Base-Base interactions energy: -440.550 where: short stacking energy: -166.997 Base-Backbone interact. energy: -0.002 local terms energy: -156.337674 where: bonds (distance) C4'-P energy: -29.014 bonds (distance) P-C4' energy: -31.012 flat angles C4'-P-C4' energy: -25.859 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -49.753 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.976 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -593.905498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.905498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.164092 (E_RNA) where: Base-Base interactions energy: -436.503 where: short stacking energy: -162.083 Base-Backbone interact. energy: -0.001 local terms energy: -157.738671 where: bonds (distance) C4'-P energy: -27.202 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -27.369 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -50.216 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -557.917830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.917830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.917174 (E_RNA) where: Base-Base interactions energy: -407.697 where: short stacking energy: -147.830 Base-Backbone interact. energy: 0.390 local terms energy: -151.610151 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -34.156 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -40.043 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -581.459979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.459979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.713574 (E_RNA) where: Base-Base interactions energy: -422.876 where: short stacking energy: -161.469 Base-Backbone interact. energy: -0.000 local terms energy: -159.202699 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -33.385 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -49.796 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -550.422842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.422842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.247588 (E_RNA) where: Base-Base interactions energy: -402.963 where: short stacking energy: -146.317 Base-Backbone interact. energy: 0.195 local terms energy: -148.561551 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -25.587 tors. eta vs tors. theta energy: -41.339 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -531.796748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.796748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.041549 (E_RNA) where: Base-Base interactions energy: -391.563 where: short stacking energy: -142.890 Base-Backbone interact. energy: -0.951 local terms energy: -141.081072 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -34.323 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -520.304619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.304619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.998816 (E_RNA) where: Base-Base interactions energy: -399.050 where: short stacking energy: -136.221 Base-Backbone interact. energy: 3.683 local terms energy: -126.735430 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -15.786 flat angles C4'-P-C4' energy: -27.722 flat angles P-C4'-P energy: -15.630 tors. eta vs tors. theta energy: -39.987 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.103 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -486.997113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.997113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.934191 (E_RNA) where: Base-Base interactions energy: -360.661 where: short stacking energy: -125.002 Base-Backbone interact. energy: 3.482 local terms energy: -132.759816 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -19.264 flat angles C4'-P-C4' energy: -26.763 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -38.681 Dist. restrs. and SS energy: 1.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.004 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -514.264919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.264919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.074591 (E_RNA) where: Base-Base interactions energy: -374.878 where: short stacking energy: -134.548 Base-Backbone interact. energy: 0.337 local terms energy: -143.533590 where: bonds (distance) C4'-P energy: -20.763 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -42.058 Dist. restrs. and SS energy: 3.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -436.341600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.341600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.566227 (E_RNA) where: Base-Base interactions energy: -316.988 where: short stacking energy: -106.076 Base-Backbone interact. energy: -1.290 local terms energy: -121.287652 where: bonds (distance) C4'-P energy: -22.602 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -25.160 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -29.501 Dist. restrs. and SS energy: 3.225 (S_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: 248 Temperature: 0.900000 Total energy: -593.403561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.403561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.696600 (E_RNA) where: Base-Base interactions energy: -425.211 where: short stacking energy: -165.048 Base-Backbone interact. energy: -0.001 local terms energy: -168.497702 where: bonds (distance) C4'-P energy: -30.709 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -52.047 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -592.815783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.815783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.983485 (E_RNA) where: Base-Base interactions energy: -429.971 where: short stacking energy: -161.542 Base-Backbone interact. energy: -0.000 local terms energy: -163.011874 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -33.113 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -50.630 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: 3 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -559.002257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.002257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.206153 (E_RNA) where: Base-Base interactions energy: -416.505 where: short stacking energy: -148.782 Base-Backbone interact. energy: -0.872 local terms energy: -141.828615 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -37.483 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -576.224638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.224638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.806289 (E_RNA) where: Base-Base interactions energy: -420.258 where: short stacking energy: -160.265 Base-Backbone interact. energy: -0.002 local terms energy: -156.546195 where: bonds (distance) C4'-P energy: -25.463 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -25.848 tors. eta vs tors. theta energy: -46.456 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: 5, replica: 4 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -544.718529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.718529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.079665 (E_RNA) where: Base-Base interactions energy: -406.273 where: short stacking energy: -148.058 Base-Backbone interact. energy: 0.449 local terms energy: -139.256197 where: bonds (distance) C4'-P energy: -20.559 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -40.296 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: 1 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -533.865704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.865704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.945132 (E_RNA) where: Base-Base interactions energy: -397.579 where: short stacking energy: -145.539 Base-Backbone interact. energy: -0.317 local terms energy: -139.207470 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -18.056 tors. eta vs tors. theta energy: -42.934 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.158 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -493.334490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.334490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.435180 (E_RNA) where: Base-Base interactions energy: -366.553 where: short stacking energy: -134.704 Base-Backbone interact. energy: 0.262 local terms energy: -130.143669 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -19.020 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -34.374 Dist. restrs. and SS energy: 3.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -512.769337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.769337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.283211 (E_RNA) where: Base-Base interactions energy: -400.434 where: short stacking energy: -143.417 Base-Backbone interact. energy: 1.680 local terms energy: -115.395721 where: bonds (distance) C4'-P energy: -16.460 bonds (distance) P-C4' energy: -12.492 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -40.645 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.866 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -515.957058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.957058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.187398 (E_RNA) where: Base-Base interactions energy: -376.518 where: short stacking energy: -131.709 Base-Backbone interact. energy: -0.849 local terms energy: -139.819721 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -22.829 flat angles C4'-P-C4' energy: -28.879 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -40.585 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -453.449861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.449861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.542247 (E_RNA) where: Base-Base interactions energy: -355.153 where: short stacking energy: -121.759 Base-Backbone interact. energy: 4.839 local terms energy: -106.228271 where: bonds (distance) C4'-P energy: -11.722 bonds (distance) P-C4' energy: -18.711 flat angles C4'-P-C4' energy: -27.132 flat angles P-C4'-P energy: -16.937 tors. eta vs tors. theta energy: -31.725 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: 2 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -603.409204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.409204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.506471 (E_RNA) where: Base-Base interactions energy: -432.912 where: short stacking energy: -160.558 Base-Backbone interact. energy: -0.000 local terms energy: -172.733870 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -31.175 flat angles C4'-P-C4' energy: -36.459 flat angles P-C4'-P energy: -26.800 tors. eta vs tors. theta energy: -51.884 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.140 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -593.109090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.109090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.214365 (E_RNA) where: Base-Base interactions energy: -422.864 where: short stacking energy: -157.432 Base-Backbone interact. energy: -0.219 local terms energy: -171.060981 where: bonds (distance) C4'-P energy: -31.083 bonds (distance) P-C4' energy: -30.838 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -25.997 tors. eta vs tors. theta energy: -51.130 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.929 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -572.708263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.708263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.681059 (E_RNA) where: Base-Base interactions energy: -419.590 where: short stacking energy: -150.727 Base-Backbone interact. energy: -0.675 local terms energy: -153.416350 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -34.490 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -42.366 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: 4, replica: 4 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -547.641861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.641861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.838207 (E_RNA) where: Base-Base interactions energy: -402.143 where: short stacking energy: -145.255 Base-Backbone interact. energy: -1.331 local terms energy: -145.376824 where: bonds (distance) C4'-P energy: -21.410 bonds (distance) P-C4' energy: -29.659 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -39.490 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -564.620530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.620530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.813523 (E_RNA) where: Base-Base interactions energy: -417.388 where: short stacking energy: -161.899 Base-Backbone interact. energy: -0.653 local terms energy: -146.772233 where: bonds (distance) C4'-P energy: -28.191 bonds (distance) P-C4' energy: -18.337 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -46.479 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -513.562380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.562380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.304696 (E_RNA) where: Base-Base interactions energy: -390.503 where: short stacking energy: -139.241 Base-Backbone interact. energy: 1.335 local terms energy: -126.179624 where: bonds (distance) C4'-P energy: -17.837 bonds (distance) P-C4' energy: -22.206 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -39.000 Dist. restrs. and SS energy: 1.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -508.445893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.445893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.313471 (E_RNA) where: Base-Base interactions energy: -376.916 where: short stacking energy: -136.515 Base-Backbone interact. energy: -0.069 local terms energy: -133.328170 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -25.987 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -32.338 Dist. restrs. and SS energy: 1.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -507.287811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.287811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.521021 (E_RNA) where: Base-Base interactions energy: -376.843 where: short stacking energy: -143.613 Base-Backbone interact. energy: -0.510 local terms energy: -133.168193 where: bonds (distance) C4'-P energy: -29.884 bonds (distance) P-C4' energy: -24.469 flat angles C4'-P-C4' energy: -26.838 flat angles P-C4'-P energy: -13.730 tors. eta vs tors. theta energy: -38.248 Dist. restrs. and SS energy: 3.233 (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: 7 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -503.704490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.704490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.480464 (E_RNA) where: Base-Base interactions energy: -373.019 where: short stacking energy: -138.421 Base-Backbone interact. energy: -0.133 local terms energy: -133.145387 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: -36.124 Dist. restrs. and SS energy: 1.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.816 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -462.604098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.604098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.549966 (E_RNA) where: Base-Base interactions energy: -348.833 where: short stacking energy: -125.623 Base-Backbone interact. energy: 2.801 local terms energy: -119.517547 where: bonds (distance) C4'-P energy: -20.466 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -28.257 Dist. restrs. and SS energy: 2.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -597.837597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.837597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.926295 (E_RNA) where: Base-Base interactions energy: -447.629 where: short stacking energy: -169.438 Base-Backbone interact. energy: -0.004 local terms energy: -150.770853 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -27.570 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -51.212 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -592.478503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.478503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.575483 (E_RNA) where: Base-Base interactions energy: -435.884 where: short stacking energy: -162.219 Base-Backbone interact. energy: -0.122 local terms energy: -156.569196 where: bonds (distance) C4'-P energy: -28.717 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -50.999 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -559.595719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.595719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.009646 (E_RNA) where: Base-Base interactions energy: -417.263 where: short stacking energy: -149.377 Base-Backbone interact. energy: -0.318 local terms energy: -143.786437 where: bonds (distance) C4'-P energy: -16.409 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -35.861 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -41.682 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.358 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -564.428472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.428472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.545287 (E_RNA) where: Base-Base interactions energy: -421.299 where: short stacking energy: -152.252 Base-Backbone interact. energy: -0.333 local terms energy: -142.913693 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -41.695 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: 8 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -566.014405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.014405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.224310 (E_RNA) where: Base-Base interactions energy: -408.753 where: short stacking energy: -155.053 Base-Backbone interact. energy: -0.000 local terms energy: -157.470878 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -51.748 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -519.456384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.456384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.116608 (E_RNA) where: Base-Base interactions energy: -389.892 where: short stacking energy: -140.384 Base-Backbone interact. energy: 0.020 local terms energy: -131.560851 where: bonds (distance) C4'-P energy: -29.794 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -26.476 flat angles P-C4'-P energy: -16.280 tors. eta vs tors. theta energy: -35.532 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.316 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -528.487468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.487468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.265154 (E_RNA) where: Base-Base interactions energy: -389.465 where: short stacking energy: -140.864 Base-Backbone interact. energy: -0.339 local terms energy: -141.460483 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -39.248 Dist. restrs. and SS energy: 2.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -482.404070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.404070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.766658 (E_RNA) where: Base-Base interactions energy: -355.620 where: short stacking energy: -131.137 Base-Backbone interact. energy: 0.205 local terms energy: -131.372676 where: bonds (distance) C4'-P energy: -19.775 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -36.914 Dist. restrs. and SS energy: 4.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -501.375806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.375806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.583035 (E_RNA) where: Base-Base interactions energy: -370.369 where: short stacking energy: -136.472 Base-Backbone interact. energy: -0.943 local terms energy: -131.371614 where: bonds (distance) C4'-P energy: -16.116 bonds (distance) P-C4' energy: -31.600 flat angles C4'-P-C4' energy: -25.522 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -38.091 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -464.892603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.892603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.295947 (E_RNA) where: Base-Base interactions energy: -345.848 where: short stacking energy: -118.174 Base-Backbone interact. energy: 2.077 local terms energy: -123.524960 where: bonds (distance) C4'-P energy: -28.813 bonds (distance) P-C4' energy: -22.983 flat angles C4'-P-C4' energy: -20.209 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -31.437 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: 1, replica: 2 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -596.304555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.304555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.413318 (E_RNA) where: Base-Base interactions energy: -436.017 where: short stacking energy: -168.501 Base-Backbone interact. energy: -0.012 local terms energy: -160.455601 where: bonds (distance) C4'-P energy: -26.747 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -25.739 tors. eta vs tors. theta energy: -49.502 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -591.747485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.747485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.985620 (E_RNA) where: Base-Base interactions energy: -428.930 where: short stacking energy: -161.962 Base-Backbone interact. energy: -0.004 local terms energy: -164.679967 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -31.843 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -48.997 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.628 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -561.105158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.105158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.733650 (E_RNA) where: Base-Base interactions energy: -414.402 where: short stacking energy: -149.606 Base-Backbone interact. energy: 0.564 local terms energy: -147.895662 where: bonds (distance) C4'-P energy: -20.527 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -42.445 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -580.003805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.003805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.753828 (E_RNA) where: Base-Base interactions energy: -425.396 where: short stacking energy: -161.212 Base-Backbone interact. energy: -0.002 local terms energy: -155.355756 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -30.574 flat angles C4'-P-C4' energy: -28.138 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -50.633 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: 5, replica: 3 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -541.507573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.507573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.833844 (E_RNA) where: Base-Base interactions energy: -396.544 where: short stacking energy: -144.084 Base-Backbone interact. energy: -0.508 local terms energy: -145.782475 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -27.612 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -38.558 Dist. restrs. and SS energy: 1.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -550.177787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.177787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.541753 (E_RNA) where: Base-Base interactions energy: -412.597 where: short stacking energy: -145.790 Base-Backbone interact. energy: 0.265 local terms energy: -138.210443 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -34.037 flat angles P-C4'-P energy: -13.134 tors. eta vs tors. theta energy: -39.790 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: 6 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -527.137003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.137003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.900316 (E_RNA) where: Base-Base interactions energy: -390.281 where: short stacking energy: -139.418 Base-Backbone interact. energy: -0.132 local terms energy: -137.487545 where: bonds (distance) C4'-P energy: -14.818 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -41.054 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -516.597856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.597856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.350914 (E_RNA) where: Base-Base interactions energy: -399.970 where: short stacking energy: -145.616 Base-Backbone interact. energy: 2.534 local terms energy: -120.267893 where: bonds (distance) C4'-P energy: -16.252 bonds (distance) P-C4' energy: -16.915 flat angles C4'-P-C4' energy: -27.547 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -40.171 Dist. restrs. and SS energy: 0.753 (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: 9 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -475.304155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.304155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.009950 (E_RNA) where: Base-Base interactions energy: -351.621 where: short stacking energy: -128.497 Base-Backbone interact. energy: -0.092 local terms energy: -127.296508 where: bonds (distance) C4'-P energy: -26.755 bonds (distance) P-C4' energy: -21.877 flat angles C4'-P-C4' energy: -21.554 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -39.039 Dist. restrs. and SS energy: 3.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -443.994328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.994328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.864471 (E_RNA) where: Base-Base interactions energy: -332.672 where: short stacking energy: -116.567 Base-Backbone interact. energy: -1.221 local terms energy: -112.971117 where: bonds (distance) C4'-P energy: -29.633 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -17.678 flat angles P-C4'-P energy: -9.871 tors. eta vs tors. theta energy: -29.411 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: 1, replica: 2 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -595.327375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.327375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.853155 (E_RNA) where: Base-Base interactions energy: -429.268 where: short stacking energy: -163.267 Base-Backbone interact. energy: -0.001 local terms energy: -166.757386 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -30.437 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -26.933 tors. eta vs tors. theta energy: -48.947 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -589.835704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.835704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.050054 (E_RNA) where: Base-Base interactions energy: -419.494 where: short stacking energy: -156.928 Base-Backbone interact. energy: -0.004 local terms energy: -170.551337 where: bonds (distance) C4'-P energy: -27.235 bonds (distance) P-C4' energy: -34.463 flat angles C4'-P-C4' energy: -35.740 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -48.611 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: 8 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -580.713712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.713712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.873619 (E_RNA) where: Base-Base interactions energy: -425.856 where: short stacking energy: -157.245 Base-Backbone interact. energy: -0.001 local terms energy: -155.016825 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -33.633 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -49.633 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -557.618047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.618047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.834885 (E_RNA) where: Base-Base interactions energy: -415.587 where: short stacking energy: -149.690 Base-Backbone interact. energy: 0.650 local terms energy: -142.898081 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -22.825 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -40.516 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -547.536044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.536044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.785040 (E_RNA) where: Base-Base interactions energy: -411.017 where: short stacking energy: -148.624 Base-Backbone interact. energy: -0.229 local terms energy: -136.538796 where: bonds (distance) C4'-P energy: -16.888 bonds (distance) P-C4' energy: -30.154 flat angles C4'-P-C4' energy: -28.465 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -37.625 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -535.184623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.184623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.053741 (E_RNA) where: Base-Base interactions energy: -397.195 where: short stacking energy: -142.115 Base-Backbone interact. energy: -0.689 local terms energy: -138.169804 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -13.055 tors. eta vs tors. theta energy: -40.949 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -516.090400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.090400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.061135 (E_RNA) where: Base-Base interactions energy: -387.932 where: short stacking energy: -140.800 Base-Backbone interact. energy: 2.897 local terms energy: -136.026118 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -27.044 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -40.562 Dist. restrs. and SS energy: 4.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -503.122819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.122819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.930504 (E_RNA) where: Base-Base interactions energy: -376.426 where: short stacking energy: -144.943 Base-Backbone interact. energy: 0.293 local terms energy: -130.796917 where: bonds (distance) C4'-P energy: -16.933 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -37.980 Dist. restrs. and SS energy: 3.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -486.525213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.525213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.798187 (E_RNA) where: Base-Base interactions energy: -381.361 where: short stacking energy: -134.318 Base-Backbone interact. energy: 1.067 local terms energy: -110.504478 where: bonds (distance) C4'-P energy: -7.908 bonds (distance) P-C4' energy: -25.199 flat angles C4'-P-C4' energy: -25.704 flat angles P-C4'-P energy: -12.286 tors. eta vs tors. theta energy: -39.407 Dist. restrs. and SS energy: 4.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -444.718426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.718426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.660265 (E_RNA) where: Base-Base interactions energy: -341.146 where: short stacking energy: -117.251 Base-Backbone interact. energy: 0.084 local terms energy: -109.597789 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -18.594 flat angles C4'-P-C4' energy: -25.892 flat angles P-C4'-P energy: -14.124 tors. eta vs tors. theta energy: -27.788 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: 2 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -598.916402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.916402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.455160 (E_RNA) where: Base-Base interactions energy: -433.121 where: short stacking energy: -166.939 Base-Backbone interact. energy: -0.044 local terms energy: -166.809259 where: bonds (distance) C4'-P energy: -33.287 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -49.168 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -595.320875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.320875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.464256 (E_RNA) where: Base-Base interactions energy: -434.744 where: short stacking energy: -163.026 Base-Backbone interact. energy: -0.003 local terms energy: -160.716787 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -34.037 flat angles P-C4'-P energy: -18.016 tors. eta vs tors. theta energy: -50.750 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: 10 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -590.952405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.952405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.259114 (E_RNA) where: Base-Base interactions energy: -432.080 where: short stacking energy: -160.562 Base-Backbone interact. energy: -0.001 local terms energy: -159.178455 where: bonds (distance) C4'-P energy: -26.215 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -50.085 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: 1 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -550.584869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.584869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.433426 (E_RNA) where: Base-Base interactions energy: -409.994 where: short stacking energy: -142.797 Base-Backbone interact. energy: -1.053 local terms energy: -140.386260 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -37.617 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -538.829401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.829401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.034426 (E_RNA) where: Base-Base interactions energy: -405.107 where: short stacking energy: -146.216 Base-Backbone interact. energy: -0.078 local terms energy: -135.441491 where: bonds (distance) C4'-P energy: -19.252 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -38.251 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -530.077399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.077399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.355145 (E_RNA) where: Base-Base interactions energy: -393.059 where: short stacking energy: -144.880 Base-Backbone interact. energy: 1.866 local terms energy: -139.162358 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -33.086 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -37.899 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: 3 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -533.883628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.883628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.004122 (E_RNA) where: Base-Base interactions energy: -396.468 where: short stacking energy: -139.361 Base-Backbone interact. energy: -0.919 local terms energy: -137.617011 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -28.200 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -38.192 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: 7 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -513.054954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.054954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.704665 (E_RNA) where: Base-Base interactions energy: -380.641 where: short stacking energy: -135.010 Base-Backbone interact. energy: 0.007 local terms energy: -133.070450 where: bonds (distance) C4'-P energy: -17.438 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -27.930 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -41.377 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -499.059144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.059144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.705667 (E_RNA) where: Base-Base interactions energy: -367.339 where: short stacking energy: -127.186 Base-Backbone interact. energy: 5.140 local terms energy: -137.506862 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -37.950 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -450.913815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.913815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.488652 (E_RNA) where: Base-Base interactions energy: -350.651 where: short stacking energy: -121.591 Base-Backbone interact. energy: -0.439 local terms energy: -103.399275 where: bonds (distance) C4'-P energy: -11.254 bonds (distance) P-C4' energy: -19.809 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -16.970 tors. eta vs tors. theta energy: -26.893 Dist. restrs. and SS energy: 3.575 (S_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: 254 Temperature: 0.900000 Total energy: -601.255707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.255707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.664299 (E_RNA) where: Base-Base interactions energy: -439.814 where: short stacking energy: -165.366 Base-Backbone interact. energy: -0.002 local terms energy: -161.847696 where: bonds (distance) C4'-P energy: -29.422 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -26.430 tors. eta vs tors. theta energy: -50.263 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: 2, replica: 8 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -595.394350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.394350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.574675 (E_RNA) where: Base-Base interactions energy: -432.439 where: short stacking energy: -165.254 Base-Backbone interact. energy: -0.001 local terms energy: -163.134855 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -29.073 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -50.028 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -587.841301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.841301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.277441 (E_RNA) where: Base-Base interactions energy: -420.412 where: short stacking energy: -157.362 Base-Backbone interact. energy: 0.310 local terms energy: -168.187286 where: bonds (distance) C4'-P energy: -30.827 bonds (distance) P-C4' energy: -31.450 flat angles C4'-P-C4' energy: -34.944 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -50.429 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -562.508442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.508442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.780032 (E_RNA) where: Base-Base interactions energy: -410.321 where: short stacking energy: -144.266 Base-Backbone interact. energy: -0.552 local terms energy: -152.906818 where: bonds (distance) C4'-P energy: -23.487 bonds (distance) P-C4' energy: -31.538 flat angles C4'-P-C4' energy: -33.626 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -41.740 Dist. restrs. and SS energy: 1.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -534.450603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.450603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.221360 (E_RNA) where: Base-Base interactions energy: -393.737 where: short stacking energy: -134.145 Base-Backbone interact. energy: 0.055 local terms energy: -142.539766 where: bonds (distance) C4'-P energy: -26.890 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -38.917 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: 6, replica: 4 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -535.292258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.292258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.290828 (E_RNA) where: Base-Base interactions energy: -408.044 where: short stacking energy: -147.583 Base-Backbone interact. energy: -2.209 local terms energy: -126.037011 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -17.703 flat angles C4'-P-C4' energy: -27.687 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -39.035 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -532.600702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.600702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.191320 (E_RNA) where: Base-Base interactions energy: -407.217 where: short stacking energy: -140.505 Base-Backbone interact. energy: 2.755 local terms energy: -128.730003 where: bonds (distance) C4'-P energy: -19.851 bonds (distance) P-C4' energy: -16.169 flat angles C4'-P-C4' energy: -26.246 flat angles P-C4'-P energy: -27.273 tors. eta vs tors. theta energy: -39.190 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -511.453184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.453184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.153520 (E_RNA) where: Base-Base interactions energy: -380.995 where: short stacking energy: -139.072 Base-Backbone interact. energy: -0.626 local terms energy: -133.532929 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -22.811 flat angles C4'-P-C4' energy: -22.732 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -37.198 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: 9, replica: 5 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -452.725739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.725739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.869453 (E_RNA) where: Base-Base interactions energy: -342.344 where: short stacking energy: -124.188 Base-Backbone interact. energy: 0.726 local terms energy: -114.251336 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -17.353 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -13.625 tors. eta vs tors. theta energy: -30.250 Dist. restrs. and SS energy: 3.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -464.974630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.974630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.032674 (E_RNA) where: Base-Base interactions energy: -348.449 where: short stacking energy: -121.191 Base-Backbone interact. energy: -0.674 local terms energy: -121.909682 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -17.890 flat angles C4'-P-C4' energy: -27.623 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -37.175 Dist. restrs. and SS energy: 6.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -600.407421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.407421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.534762 (E_RNA) where: Base-Base interactions energy: -432.650 where: short stacking energy: -161.392 Base-Backbone interact. energy: -0.046 local terms energy: -168.239097 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -29.182 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -27.435 tors. eta vs tors. theta energy: -51.058 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -585.364491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.364491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.575354 (E_RNA) where: Base-Base interactions energy: -418.821 where: short stacking energy: -161.795 Base-Backbone interact. energy: -0.003 local terms energy: -167.536807 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -34.218 flat angles P-C4'-P energy: -29.203 tors. eta vs tors. theta energy: -50.800 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.785 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -583.565004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.565004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.302536 (E_RNA) where: Base-Base interactions energy: -426.713 where: short stacking energy: -163.874 Base-Backbone interact. energy: -0.414 local terms energy: -157.175629 where: bonds (distance) C4'-P energy: -29.306 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -48.558 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -550.065424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.065424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.236389 (E_RNA) where: Base-Base interactions energy: -399.713 where: short stacking energy: -144.423 Base-Backbone interact. energy: -0.752 local terms energy: -150.771457 where: bonds (distance) C4'-P energy: -25.814 bonds (distance) P-C4' energy: -33.044 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -40.953 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -541.317700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.317700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.560662 (E_RNA) where: Base-Base interactions energy: -394.935 where: short stacking energy: -134.930 Base-Backbone interact. energy: -0.678 local terms energy: -145.946734 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -38.504 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: 6, replica: 7 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -519.286120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.286120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.610548 (E_RNA) where: Base-Base interactions energy: -382.730 where: short stacking energy: -136.431 Base-Backbone interact. energy: -2.575 local terms energy: -136.305461 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -19.733 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -40.681 Dist. restrs. and SS energy: 2.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -531.897639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.897639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.895391 (E_RNA) where: Base-Base interactions energy: -393.381 where: short stacking energy: -139.891 Base-Backbone interact. energy: 0.356 local terms energy: -140.213808 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -32.051 flat angles C4'-P-C4' energy: -27.454 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -38.891 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -508.993661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.993661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.577160 (E_RNA) where: Base-Base interactions energy: -374.500 where: short stacking energy: -138.249 Base-Backbone interact. energy: 0.199 local terms energy: -136.275679 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -26.114 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -37.598 Dist. restrs. and SS energy: 1.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -443.475222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.475222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.531235 (E_RNA) where: Base-Base interactions energy: -340.325 where: short stacking energy: -113.961 Base-Backbone interact. energy: -0.628 local terms energy: -104.578503 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -18.737 flat angles C4'-P-C4' energy: -16.791 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -28.516 Dist. restrs. and SS energy: 2.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -471.487479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.487479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.945048 (E_RNA) where: Base-Base interactions energy: -350.955 where: short stacking energy: -127.269 Base-Backbone interact. energy: -0.332 local terms energy: -125.657760 where: bonds (distance) C4'-P energy: -17.958 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -34.548 Dist. restrs. and SS energy: 5.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -590.916552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.916552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.382962 (E_RNA) where: Base-Base interactions energy: -432.816 where: short stacking energy: -161.167 Base-Backbone interact. energy: -0.002 local terms energy: -160.839892 where: bonds (distance) C4'-P energy: -28.257 bonds (distance) P-C4' energy: -30.256 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -46.698 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.274 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -589.481707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.481707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.845078 (E_RNA) where: Base-Base interactions energy: -413.957 where: short stacking energy: -157.625 Base-Backbone interact. energy: -0.157 local terms energy: -175.752652 where: bonds (distance) C4'-P energy: -30.950 bonds (distance) P-C4' energy: -31.765 flat angles C4'-P-C4' energy: -35.129 flat angles P-C4'-P energy: -30.197 tors. eta vs tors. theta energy: -47.711 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -571.356473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.356473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.924054 (E_RNA) where: Base-Base interactions energy: -421.806 where: short stacking energy: -158.064 Base-Backbone interact. energy: -0.016 local terms energy: -150.102655 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -34.141 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -47.023 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -553.409255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.409255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.704533 (E_RNA) where: Base-Base interactions energy: -415.640 where: short stacking energy: -141.091 Base-Backbone interact. energy: -1.216 local terms energy: -136.848826 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -26.933 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -38.991 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -546.458448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.458448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.258210 (E_RNA) where: Base-Base interactions energy: -404.575 where: short stacking energy: -148.636 Base-Backbone interact. energy: 3.033 local terms energy: -146.715845 where: bonds (distance) C4'-P energy: -28.471 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -26.417 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -42.524 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: 6, replica: 1 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -544.569688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.569688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.052647 (E_RNA) where: Base-Base interactions energy: -411.579 where: short stacking energy: -149.191 Base-Backbone interact. energy: 1.140 local terms energy: -134.614154 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -18.416 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -39.913 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: 7, replica: 3 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -499.829092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.829092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.850784 (E_RNA) where: Base-Base interactions energy: -379.741 where: short stacking energy: -141.395 Base-Backbone interact. energy: -0.496 local terms energy: -123.565989 where: bonds (distance) C4'-P energy: -26.444 bonds (distance) P-C4' energy: -19.002 flat angles C4'-P-C4' energy: -25.469 flat angles P-C4'-P energy: -14.838 tors. eta vs tors. theta energy: -37.814 Dist. restrs. and SS energy: 2.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.952 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -512.262196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.262196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.894797 (E_RNA) where: Base-Base interactions energy: -384.032 where: short stacking energy: -141.550 Base-Backbone interact. energy: -0.079 local terms energy: -130.784487 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -20.128 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -38.151 Dist. restrs. and SS energy: 2.633 (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: 9 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -475.625170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.625170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.929294 (E_RNA) where: Base-Base interactions energy: -357.415 where: short stacking energy: -129.365 Base-Backbone interact. energy: 2.968 local terms energy: -124.019458 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -19.487 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -16.260 tors. eta vs tors. theta energy: -36.287 Dist. restrs. and SS energy: 2.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -449.785648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.785648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.932714 (E_RNA) where: Base-Base interactions energy: -340.833 where: short stacking energy: -116.207 Base-Backbone interact. energy: 0.418 local terms energy: -112.517939 where: bonds (distance) C4'-P energy: -20.697 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -26.005 flat angles P-C4'-P energy: -16.600 tors. eta vs tors. theta energy: -23.413 Dist. restrs. and SS energy: 3.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -594.187721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.187721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.251088 (E_RNA) where: Base-Base interactions energy: -436.426 where: short stacking energy: -167.548 Base-Backbone interact. energy: -0.131 local terms energy: -157.693156 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -49.296 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -595.925050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.925050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.072699 (E_RNA) where: Base-Base interactions energy: -435.354 where: short stacking energy: -164.157 Base-Backbone interact. energy: 0.790 local terms energy: -162.576464 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -26.217 tors. eta vs tors. theta energy: -49.733 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.068 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -582.084868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.084868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.697356 (E_RNA) where: Base-Base interactions energy: -425.142 where: short stacking energy: -162.801 Base-Backbone interact. energy: -0.003 local terms energy: -157.552184 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -30.636 flat angles C4'-P-C4' energy: -33.867 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -48.244 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -541.997094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.997094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.259921 (E_RNA) where: Base-Base interactions energy: -401.784 where: short stacking energy: -143.235 Base-Backbone interact. energy: -0.742 local terms energy: -140.734614 where: bonds (distance) C4'-P energy: -29.037 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -42.894 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -541.897819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.897819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.364775 (E_RNA) where: Base-Base interactions energy: -399.861 where: short stacking energy: -144.488 Base-Backbone interact. energy: -0.318 local terms energy: -142.185699 where: bonds (distance) C4'-P energy: -30.057 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -25.380 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -40.283 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: 3 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -544.599777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.599777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.062662 (E_RNA) where: Base-Base interactions energy: -401.147 where: short stacking energy: -141.001 Base-Backbone interact. energy: -0.662 local terms energy: -143.253995 where: bonds (distance) C4'-P energy: -26.515 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -38.240 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -514.374015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.374015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.891514 (E_RNA) where: Base-Base interactions energy: -366.423 where: short stacking energy: -131.785 Base-Backbone interact. energy: 0.290 local terms energy: -151.759062 where: bonds (distance) C4'-P energy: -29.086 bonds (distance) P-C4' energy: -30.907 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -41.012 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: 8, replica: 4 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -532.722979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.722979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.148633 (E_RNA) where: Base-Base interactions energy: -401.733 where: short stacking energy: -148.332 Base-Backbone interact. energy: 3.828 local terms energy: -136.246721 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -28.462 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -41.285 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.003 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -485.876903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.876903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.839786 (E_RNA) where: Base-Base interactions energy: -364.500 where: short stacking energy: -130.951 Base-Backbone interact. energy: 0.582 local terms energy: -122.922375 where: bonds (distance) C4'-P energy: -19.791 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -33.345 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: 5 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -456.591457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.591457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.315387 (E_RNA) where: Base-Base interactions energy: -345.661 where: short stacking energy: -111.463 Base-Backbone interact. energy: -0.418 local terms energy: -112.236968 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -22.671 flat angles C4'-P-C4' energy: -22.914 flat angles P-C4'-P energy: -10.619 tors. eta vs tors. theta energy: -28.345 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: 1, replica: 2 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -596.963434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.963434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.338957 (E_RNA) where: Base-Base interactions energy: -438.068 where: short stacking energy: -162.963 Base-Backbone interact. energy: -0.169 local terms energy: -159.102210 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -48.062 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -573.036270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.036270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.439939 (E_RNA) where: Base-Base interactions energy: -425.923 where: short stacking energy: -157.378 Base-Backbone interact. energy: 0.476 local terms energy: -149.953238 where: bonds (distance) C4'-P energy: -27.308 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -48.199 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.960 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -583.584811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.584811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.822006 (E_RNA) where: Base-Base interactions energy: -433.259 where: short stacking energy: -163.823 Base-Backbone interact. energy: -0.001 local terms energy: -150.562006 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -47.988 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -545.200000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.200000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.215771 (E_RNA) where: Base-Base interactions energy: -400.418 where: short stacking energy: -142.561 Base-Backbone interact. energy: 0.438 local terms energy: -147.235602 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -30.952 flat angles C4'-P-C4' energy: -27.500 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -38.868 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: 5, replica: 6 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -544.439342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.439342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.614414 (E_RNA) where: Base-Base interactions energy: -418.158 where: short stacking energy: -150.757 Base-Backbone interact. energy: 1.226 local terms energy: -127.682953 where: bonds (distance) C4'-P energy: -13.681 bonds (distance) P-C4' energy: -24.534 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -38.857 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -532.708421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.708421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.274796 (E_RNA) where: Base-Base interactions energy: -389.621 where: short stacking energy: -143.862 Base-Backbone interact. energy: 0.790 local terms energy: -144.443175 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -30.102 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -35.680 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: 7, replica: 4 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -528.577287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.577287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.033267 (E_RNA) where: Base-Base interactions energy: -392.650 where: short stacking energy: -137.481 Base-Backbone interact. energy: 0.022 local terms energy: -138.405945 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -22.226 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -41.143 Dist. restrs. and SS energy: 2.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -500.104756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.104756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.849173 (E_RNA) where: Base-Base interactions energy: -360.689 where: short stacking energy: -130.244 Base-Backbone interact. energy: -0.828 local terms energy: -140.331825 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -25.653 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -38.197 Dist. restrs. and SS energy: 1.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -496.152259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.152259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.075871 (E_RNA) where: Base-Base interactions energy: -369.982 where: short stacking energy: -133.521 Base-Backbone interact. energy: 1.036 local terms energy: -128.358110 where: bonds (distance) C4'-P energy: -16.235 bonds (distance) P-C4' energy: -24.851 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -36.349 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -445.434627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.434627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.625785 (E_RNA) where: Base-Base interactions energy: -342.375 where: short stacking energy: -117.988 Base-Backbone interact. energy: 2.015 local terms energy: -110.265065 where: bonds (distance) C4'-P energy: -18.005 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -21.548 flat angles P-C4'-P energy: -12.995 tors. eta vs tors. theta energy: -30.035 Dist. restrs. and SS energy: 5.191 (S_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: 259 Temperature: 0.900000 Total energy: -603.559426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.559426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.702781 (E_RNA) where: Base-Base interactions energy: -433.067 where: short stacking energy: -163.159 Base-Backbone interact. energy: -0.001 local terms energy: -170.935325 where: bonds (distance) C4'-P energy: -24.672 bonds (distance) P-C4' energy: -31.278 flat angles C4'-P-C4' energy: -34.720 flat angles P-C4'-P energy: -27.523 tors. eta vs tors. theta energy: -52.743 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -590.169009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.169009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.370247 (E_RNA) where: Base-Base interactions energy: -425.818 where: short stacking energy: -155.491 Base-Backbone interact. energy: -0.001 local terms energy: -164.550846 where: bonds (distance) C4'-P energy: -28.898 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -34.779 flat angles P-C4'-P energy: -26.100 tors. eta vs tors. theta energy: -49.784 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: 259 Temperature: 1.000000 Total energy: -583.211089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.211089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.447462 (E_RNA) where: Base-Base interactions energy: -430.474 where: short stacking energy: -158.103 Base-Backbone interact. energy: -0.214 local terms energy: -153.785299 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -23.886 flat angles C4'-P-C4' energy: -35.016 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -51.975 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.026 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -572.850427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.850427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.488171 (E_RNA) where: Base-Base interactions energy: -420.686 where: short stacking energy: -155.917 Base-Backbone interact. energy: -0.704 local terms energy: -152.097799 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -30.281 flat angles C4'-P-C4' energy: -32.534 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -40.401 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -540.932923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.932923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.960682 (E_RNA) where: Base-Base interactions energy: -400.535 where: short stacking energy: -137.623 Base-Backbone interact. energy: 2.789 local terms energy: -147.740904 where: bonds (distance) C4'-P energy: -29.991 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -27.866 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -39.874 Dist. restrs. and SS energy: 4.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -531.187505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.187505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.566448 (E_RNA) where: Base-Base interactions energy: -398.974 where: short stacking energy: -142.422 Base-Backbone interact. energy: 2.214 local terms energy: -134.806540 where: bonds (distance) C4'-P energy: -23.495 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -26.555 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -40.938 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -520.499113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.499113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.485232 (E_RNA) where: Base-Base interactions energy: -384.135 where: short stacking energy: -140.007 Base-Backbone interact. energy: -0.549 local terms energy: -136.801536 where: bonds (distance) C4'-P energy: -26.120 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -38.441 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: 8, replica: 1 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -492.408054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.408054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.422436 (E_RNA) where: Base-Base interactions energy: -375.599 where: short stacking energy: -130.989 Base-Backbone interact. energy: 3.021 local terms energy: -122.640183 where: bonds (distance) C4'-P energy: -20.309 bonds (distance) P-C4' energy: -17.282 flat angles C4'-P-C4' energy: -26.449 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -36.342 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.795 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -486.018728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.018728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.989693 (E_RNA) where: Base-Base interactions energy: -354.568 where: short stacking energy: -134.373 Base-Backbone interact. energy: 2.216 local terms energy: -137.637861 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -32.366 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -36.739 Dist. restrs. and SS energy: 3.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -459.847518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.847518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.641974 (E_RNA) where: Base-Base interactions energy: -367.750 where: short stacking energy: -127.837 Base-Backbone interact. energy: 3.511 local terms energy: -97.402527 where: bonds (distance) C4'-P energy: -9.074 bonds (distance) P-C4' energy: -18.538 flat angles C4'-P-C4' energy: -25.054 flat angles P-C4'-P energy: -15.232 tors. eta vs tors. theta energy: -29.504 Dist. restrs. and SS energy: 1.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -596.577432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.577432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.692415 (E_RNA) where: Base-Base interactions energy: -436.477 where: short stacking energy: -165.648 Base-Backbone interact. energy: -0.005 local terms energy: -160.209611 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -30.612 flat angles C4'-P-C4' energy: -33.862 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -49.257 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -594.584042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.584042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.695709 (E_RNA) where: Base-Base interactions energy: -426.691 where: short stacking energy: -161.251 Base-Backbone interact. energy: -0.042 local terms energy: -167.962449 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -33.393 flat angles P-C4'-P energy: -27.556 tors. eta vs tors. theta energy: -52.222 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: 10 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -580.889651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.889651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.141569 (E_RNA) where: Base-Base interactions energy: -414.807 where: short stacking energy: -153.413 Base-Backbone interact. energy: -0.012 local terms energy: -167.090090 where: bonds (distance) C4'-P energy: -28.829 bonds (distance) P-C4' energy: -31.552 flat angles C4'-P-C4' energy: -34.539 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -49.485 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.767 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -548.985486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.985486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.927059 (E_RNA) where: Base-Base interactions energy: -403.308 where: short stacking energy: -146.938 Base-Backbone interact. energy: -0.773 local terms energy: -145.845505 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -21.516 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -42.407 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: 5, replica: 4 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -536.084229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.084229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.630082 (E_RNA) where: Base-Base interactions energy: -399.762 where: short stacking energy: -141.831 Base-Backbone interact. energy: -1.942 local terms energy: -134.925221 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -23.175 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -39.700 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -532.143840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.143840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.016224 (E_RNA) where: Base-Base interactions energy: -389.045 where: short stacking energy: -141.160 Base-Backbone interact. energy: -2.102 local terms energy: -142.869714 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -25.260 tors. eta vs tors. theta energy: -38.884 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: 7, replica: 3 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -526.098459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.098459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.489769 (E_RNA) where: Base-Base interactions energy: -393.830 where: short stacking energy: -144.719 Base-Backbone interact. energy: -1.132 local terms energy: -131.527609 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: -39.170 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: 1 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -502.811201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.811201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.403921 (E_RNA) where: Base-Base interactions energy: -384.268 where: short stacking energy: -139.499 Base-Backbone interact. energy: 1.481 local terms energy: -120.617248 where: bonds (distance) C4'-P energy: -22.051 bonds (distance) P-C4' energy: -20.282 flat angles C4'-P-C4' energy: -24.523 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: -38.900 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -472.188657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.188657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.047544 (E_RNA) where: Base-Base interactions energy: -354.963 where: short stacking energy: -116.501 Base-Backbone interact. energy: -0.030 local terms energy: -118.054670 where: bonds (distance) C4'-P energy: -17.426 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -27.948 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -27.704 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -497.121059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.121059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.749372 (E_RNA) where: Base-Base interactions energy: -370.640 where: short stacking energy: -136.607 Base-Backbone interact. energy: 0.382 local terms energy: -131.491356 where: bonds (distance) C4'-P energy: -30.453 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -26.855 flat angles P-C4'-P energy: -10.540 tors. eta vs tors. theta energy: -38.632 Dist. restrs. and SS energy: 4.628 (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: 8 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -602.831793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.831793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.088365 (E_RNA) where: Base-Base interactions energy: -439.362 where: short stacking energy: -164.794 Base-Backbone interact. energy: -0.170 local terms energy: -163.557095 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -35.610 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -49.920 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: 2 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -602.009984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.009984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.606460 (E_RNA) where: Base-Base interactions energy: -434.514 where: short stacking energy: -165.096 Base-Backbone interact. energy: -0.001 local terms energy: -168.521680 where: bonds (distance) C4'-P energy: -27.641 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -34.738 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -52.273 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -577.978507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.978507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.064013 (E_RNA) where: Base-Base interactions energy: -427.763 where: short stacking energy: -157.742 Base-Backbone interact. energy: -0.001 local terms energy: -150.300029 where: bonds (distance) C4'-P energy: -19.474 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -28.350 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -49.728 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -537.205490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.205490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.736267 (E_RNA) where: Base-Base interactions energy: -398.754 where: short stacking energy: -142.926 Base-Backbone interact. energy: -1.236 local terms energy: -137.746439 where: bonds (distance) C4'-P energy: -31.234 bonds (distance) P-C4' energy: -21.193 flat angles C4'-P-C4' energy: -23.401 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -38.602 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -534.306576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.306576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.429958 (E_RNA) where: Base-Base interactions energy: -400.080 where: short stacking energy: -133.129 Base-Backbone interact. energy: -0.147 local terms energy: -134.203710 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -25.640 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -37.334 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -517.939258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.939258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.895554 (E_RNA) where: Base-Base interactions energy: -392.417 where: short stacking energy: -138.499 Base-Backbone interact. energy: 6.387 local terms energy: -133.954436 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -27.160 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -35.882 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.089 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -516.188097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.188097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.833437 (E_RNA) where: Base-Base interactions energy: -400.847 where: short stacking energy: -145.770 Base-Backbone interact. energy: -0.305 local terms energy: -117.748123 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -18.285 flat angles P-C4'-P energy: -15.799 tors. eta vs tors. theta energy: -41.288 Dist. restrs. and SS energy: 2.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -520.578084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.578084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.992250 (E_RNA) where: Base-Base interactions energy: -381.570 where: short stacking energy: -141.078 Base-Backbone interact. energy: 1.357 local terms energy: -141.779465 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -37.250 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: 9, replica: 5 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -463.343438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.343438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.231034 (E_RNA) where: Base-Base interactions energy: -347.791 where: short stacking energy: -121.658 Base-Backbone interact. energy: -0.267 local terms energy: -117.172710 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -31.426 flat angles C4'-P-C4' energy: -23.809 flat angles P-C4'-P energy: -7.796 tors. eta vs tors. theta energy: -28.695 Dist. restrs. and SS energy: 1.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -480.760240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.760240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.581187 (E_RNA) where: Base-Base interactions energy: -363.466 where: short stacking energy: -125.597 Base-Backbone interact. energy: -0.701 local terms energy: -121.335946 where: bonds (distance) C4'-P energy: -20.029 bonds (distance) P-C4' energy: -22.153 flat angles C4'-P-C4' energy: -24.852 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -36.877 Dist. restrs. and SS energy: 2.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.923 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -603.761189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.761189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.843361 (E_RNA) where: Base-Base interactions energy: -435.006 where: short stacking energy: -163.520 Base-Backbone interact. energy: -0.212 local terms energy: -168.625443 where: bonds (distance) C4'-P energy: -28.088 bonds (distance) P-C4' energy: -31.690 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -50.748 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: 8 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -587.651407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.651407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.845848 (E_RNA) where: Base-Base interactions energy: -428.389 where: short stacking energy: -162.067 Base-Backbone interact. energy: 0.930 local terms energy: -160.387003 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -27.336 tors. eta vs tors. theta energy: -50.796 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -585.181058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.181058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.363221 (E_RNA) where: Base-Base interactions energy: -425.680 where: short stacking energy: -158.695 Base-Backbone interact. energy: -0.241 local terms energy: -160.105024 where: bonds (distance) C4'-P energy: -28.103 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -27.388 tors. eta vs tors. theta energy: -49.369 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.662 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -557.942637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.942637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.192727 (E_RNA) where: Base-Base interactions energy: -408.773 where: short stacking energy: -146.342 Base-Backbone interact. energy: -1.860 local terms energy: -148.560247 where: bonds (distance) C4'-P energy: -29.091 bonds (distance) P-C4' energy: -28.887 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -38.821 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: 5, replica: 3 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -530.356464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.356464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.035566 (E_RNA) where: Base-Base interactions energy: -390.163 where: short stacking energy: -139.890 Base-Backbone interact. energy: -0.980 local terms energy: -141.519214 where: bonds (distance) C4'-P energy: -27.892 bonds (distance) P-C4' energy: -26.337 flat angles C4'-P-C4' energy: -33.888 flat angles P-C4'-P energy: -15.156 tors. eta vs tors. theta energy: -38.246 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.627 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -521.886523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.886523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.343764 (E_RNA) where: Base-Base interactions energy: -387.826 where: short stacking energy: -134.169 Base-Backbone interact. energy: -0.790 local terms energy: -133.727847 where: bonds (distance) C4'-P energy: -28.718 bonds (distance) P-C4' energy: -19.486 flat angles C4'-P-C4' energy: -26.459 flat angles P-C4'-P energy: -19.707 tors. eta vs tors. theta energy: -39.358 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -527.311645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.311645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.350937 (E_RNA) where: Base-Base interactions energy: -398.237 where: short stacking energy: -136.232 Base-Backbone interact. energy: -0.326 local terms energy: -129.787500 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -23.553 flat angles C4'-P-C4' energy: -26.606 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -35.569 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -523.387425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.387425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.187384 (E_RNA) where: Base-Base interactions energy: -394.353 where: short stacking energy: -143.006 Base-Backbone interact. energy: -0.521 local terms energy: -130.155284 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -15.791 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -42.852 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.842 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -490.570856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.570856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.230875 (E_RNA) where: Base-Base interactions energy: -369.069 where: short stacking energy: -120.165 Base-Backbone interact. energy: 1.471 local terms energy: -128.498830 where: bonds (distance) C4'-P energy: -19.453 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -11.197 tors. eta vs tors. theta energy: -38.675 Dist. restrs. and SS energy: 3.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.866 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -419.633464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.633464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.895537 (E_RNA) where: Base-Base interactions energy: -319.876 where: short stacking energy: -118.779 Base-Backbone interact. energy: 0.355 local terms energy: -106.374841 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -17.245 flat angles C4'-P-C4' energy: -21.096 flat angles P-C4'-P energy: -19.115 tors. eta vs tors. theta energy: -28.389 Dist. restrs. and SS energy: 6.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -597.824116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.824116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.304275 (E_RNA) where: Base-Base interactions energy: -438.163 where: short stacking energy: -160.932 Base-Backbone interact. energy: -0.001 local terms energy: -160.139576 where: bonds (distance) C4'-P energy: -28.900 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -50.260 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -593.660968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.660968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.800598 (E_RNA) where: Base-Base interactions energy: -431.155 where: short stacking energy: -162.088 Base-Backbone interact. energy: -0.183 local terms energy: -162.462274 where: bonds (distance) C4'-P energy: -31.625 bonds (distance) P-C4' energy: -18.922 flat angles C4'-P-C4' energy: -34.978 flat angles P-C4'-P energy: -26.857 tors. eta vs tors. theta energy: -50.081 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -581.544019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.544019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.652242 (E_RNA) where: Base-Base interactions energy: -427.301 where: short stacking energy: -155.090 Base-Backbone interact. energy: -0.791 local terms energy: -155.705518 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -22.991 flat angles C4'-P-C4' energy: -34.966 flat angles P-C4'-P energy: -28.355 tors. eta vs tors. theta energy: -45.808 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.146 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -557.810326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.810326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.630741 (E_RNA) where: Base-Base interactions energy: -408.006 where: short stacking energy: -146.418 Base-Backbone interact. energy: -1.604 local terms energy: -149.020932 where: bonds (distance) C4'-P energy: -27.259 bonds (distance) P-C4' energy: -28.583 flat angles C4'-P-C4' energy: -32.705 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -40.239 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -535.106162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.106162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.685079 (E_RNA) where: Base-Base interactions energy: -392.556 where: short stacking energy: -137.063 Base-Backbone interact. energy: -2.243 local terms energy: -141.577503 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -40.446 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.691 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -524.584585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.584585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.257763 (E_RNA) where: Base-Base interactions energy: -391.724 where: short stacking energy: -138.592 Base-Backbone interact. energy: 1.099 local terms energy: -135.632431 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -21.277 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: -38.514 Dist. restrs. and SS energy: 1.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -526.479251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.479251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.982086 (E_RNA) where: Base-Base interactions energy: -386.549 where: short stacking energy: -141.965 Base-Backbone interact. energy: -1.273 local terms energy: -141.159486 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -42.523 Dist. restrs. and SS energy: 2.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -523.874085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.874085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.365390 (E_RNA) where: Base-Base interactions energy: -383.396 where: short stacking energy: -137.546 Base-Backbone interact. energy: -0.764 local terms energy: -142.666492 where: bonds (distance) C4'-P energy: -24.642 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -37.678 Dist. restrs. and SS energy: 2.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -497.126717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.126717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.202128 (E_RNA) where: Base-Base interactions energy: -375.405 where: short stacking energy: -140.587 Base-Backbone interact. energy: 0.228 local terms energy: -125.479942 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -16.296 flat angles C4'-P-C4' energy: -26.189 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -36.693 Dist. restrs. and SS energy: 2.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.455 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -420.773591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.773591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.009733 (E_RNA) where: Base-Base interactions energy: -325.009 where: short stacking energy: -106.373 Base-Backbone interact. energy: 1.433 local terms energy: -102.434154 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -21.809 flat angles C4'-P-C4' energy: -22.198 flat angles P-C4'-P energy: -12.738 tors. eta vs tors. theta energy: -24.469 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: 1, replica: 2 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -593.050377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.050377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.432805 (E_RNA) where: Base-Base interactions energy: -427.757 where: short stacking energy: -163.410 Base-Backbone interact. energy: -0.008 local terms energy: -165.667728 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -35.933 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -50.858 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: 2, replica: 8 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -598.893192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.893192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.192241 (E_RNA) where: Base-Base interactions energy: -440.684 where: short stacking energy: -169.848 Base-Backbone interact. energy: -0.007 local terms energy: -158.501867 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -51.238 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -588.516951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.516951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.778193 (E_RNA) where: Base-Base interactions energy: -431.033 where: short stacking energy: -165.639 Base-Backbone interact. energy: -0.044 local terms energy: -160.990256 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -50.602 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.289 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -551.060593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.060593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.948128 (E_RNA) where: Base-Base interactions energy: -405.696 where: short stacking energy: -146.672 Base-Backbone interact. energy: -0.381 local terms energy: -145.870770 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -38.404 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: 5, replica: 1 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -533.371317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.371317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.669422 (E_RNA) where: Base-Base interactions energy: -396.319 where: short stacking energy: -149.073 Base-Backbone interact. energy: 2.622 local terms energy: -142.972585 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -43.379 Dist. restrs. and SS energy: 3.298 (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: 3 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -524.617249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.617249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.396953 (E_RNA) where: Base-Base interactions energy: -390.893 where: short stacking energy: -141.727 Base-Backbone interact. energy: -0.866 local terms energy: -134.637383 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -11.475 tors. eta vs tors. theta energy: -41.773 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: 7, replica: 4 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -545.114475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.114475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.455206 (E_RNA) where: Base-Base interactions energy: -400.996 where: short stacking energy: -147.699 Base-Backbone interact. energy: 0.094 local terms energy: -147.109392 where: bonds (distance) C4'-P energy: -26.071 bonds (distance) P-C4' energy: -24.218 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -41.780 Dist. restrs. and SS energy: 2.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -540.241849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.241849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.621737 (E_RNA) where: Base-Base interactions energy: -400.272 where: short stacking energy: -140.270 Base-Backbone interact. energy: 2.028 local terms energy: -143.332684 where: bonds (distance) C4'-P energy: -26.999 bonds (distance) P-C4' energy: -29.639 flat angles C4'-P-C4' energy: -24.013 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -40.144 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.955 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -483.222862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.222862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.094861 (E_RNA) where: Base-Base interactions energy: -357.116 where: short stacking energy: -123.432 Base-Backbone interact. energy: 1.468 local terms energy: -129.559179 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -36.790 Dist. restrs. and SS energy: 1.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -448.197351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.197351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.582452 (E_RNA) where: Base-Base interactions energy: -351.569 where: short stacking energy: -112.711 Base-Backbone interact. energy: 1.087 local terms energy: -102.100503 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -11.305 flat angles C4'-P-C4' energy: -22.503 flat angles P-C4'-P energy: -17.533 tors. eta vs tors. theta energy: -29.030 Dist. restrs. and SS energy: 4.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -590.933047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.933047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.223816 (E_RNA) where: Base-Base interactions energy: -428.761 where: short stacking energy: -162.996 Base-Backbone interact. energy: -0.011 local terms energy: -162.451959 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -23.628 flat angles C4'-P-C4' energy: -34.294 flat angles P-C4'-P energy: -26.065 tors. eta vs tors. theta energy: -50.016 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -582.707127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.707127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.944500 (E_RNA) where: Base-Base interactions energy: -435.312 where: short stacking energy: -162.303 Base-Backbone interact. energy: -0.041 local terms energy: -148.963625 where: bonds (distance) C4'-P energy: -31.106 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -47.655 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.373 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -588.019234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.019234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.374243 (E_RNA) where: Base-Base interactions energy: -422.698 where: short stacking energy: -158.027 Base-Backbone interact. energy: -0.007 local terms energy: -165.669097 where: bonds (distance) C4'-P energy: -30.396 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -25.150 tors. eta vs tors. theta energy: -52.241 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: 1 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -543.526874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.526874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.489368 (E_RNA) where: Base-Base interactions energy: -410.828 where: short stacking energy: -152.306 Base-Backbone interact. energy: 0.077 local terms energy: -133.739073 where: bonds (distance) C4'-P energy: -18.596 bonds (distance) P-C4' energy: -21.365 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -18.999 tors. eta vs tors. theta energy: -42.765 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: 5, replica: 6 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -546.254108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.254108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.969575 (E_RNA) where: Base-Base interactions energy: -403.608 where: short stacking energy: -146.980 Base-Backbone interact. energy: -1.692 local terms energy: -141.669419 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -40.676 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -528.377302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.377302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.848705 (E_RNA) where: Base-Base interactions energy: -387.776 where: short stacking energy: -136.992 Base-Backbone interact. energy: 3.405 local terms energy: -144.477710 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -31.303 flat angles C4'-P-C4' energy: -26.778 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -41.080 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -548.440981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.440981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.102060 (E_RNA) where: Base-Base interactions energy: -412.345 where: short stacking energy: -149.817 Base-Backbone interact. energy: -0.180 local terms energy: -136.577038 where: bonds (distance) C4'-P energy: -20.887 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -15.475 tors. eta vs tors. theta energy: -41.812 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -515.153294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.153294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.014721 (E_RNA) where: Base-Base interactions energy: -391.440 where: short stacking energy: -143.808 Base-Backbone interact. energy: -1.564 local terms energy: -124.534316 where: bonds (distance) C4'-P energy: -20.263 bonds (distance) P-C4' energy: -20.646 flat angles C4'-P-C4' energy: -25.194 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -38.858 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.524 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -486.314492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.314492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.722196 (E_RNA) where: Base-Base interactions energy: -364.881 where: short stacking energy: -137.605 Base-Backbone interact. energy: 0.295 local terms energy: -124.136551 where: bonds (distance) C4'-P energy: -21.367 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -25.159 flat angles P-C4'-P energy: -17.083 tors. eta vs tors. theta energy: -36.998 Dist. restrs. and SS energy: 2.408 (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: 5 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -441.380112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.380112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.242836 (E_RNA) where: Base-Base interactions energy: -332.994 where: short stacking energy: -119.480 Base-Backbone interact. energy: 0.471 local terms energy: -119.658565 where: bonds (distance) C4'-P energy: -19.924 bonds (distance) P-C4' energy: -29.454 flat angles C4'-P-C4' energy: -23.178 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -28.764 Dist. restrs. and SS energy: 8.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.938 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -583.737059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.737059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.978441 (E_RNA) where: Base-Base interactions energy: -429.984 where: short stacking energy: -163.698 Base-Backbone interact. energy: -0.001 local terms energy: -153.993671 where: bonds (distance) C4'-P energy: -26.638 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -28.198 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -48.644 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: 2 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -588.205051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.205051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.610102 (E_RNA) where: Base-Base interactions energy: -428.674 where: short stacking energy: -163.706 Base-Backbone interact. energy: -0.041 local terms energy: -163.110630 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -52.812 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.216 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -588.893351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.893351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.990748 (E_RNA) where: Base-Base interactions energy: -431.872 where: short stacking energy: -164.104 Base-Backbone interact. energy: -0.111 local terms energy: -157.008417 where: bonds (distance) C4'-P energy: -24.175 bonds (distance) P-C4' energy: -27.855 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -50.246 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: 1 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -551.159707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.159707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.187171 (E_RNA) where: Base-Base interactions energy: -402.642 where: short stacking energy: -137.841 Base-Backbone interact. energy: 0.631 local terms energy: -151.176377 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -41.476 Dist. restrs. and SS energy: 2.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -527.408408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.408408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.907467 (E_RNA) where: Base-Base interactions energy: -397.175 where: short stacking energy: -142.470 Base-Backbone interact. energy: -0.033 local terms energy: -130.700044 where: bonds (distance) C4'-P energy: -16.639 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -35.294 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -536.297779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.297779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.023478 (E_RNA) where: Base-Base interactions energy: -398.911 where: short stacking energy: -142.025 Base-Backbone interact. energy: 0.853 local terms energy: -138.965776 where: bonds (distance) C4'-P energy: -23.421 bonds (distance) P-C4' energy: -20.164 flat angles C4'-P-C4' energy: -34.573 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -38.054 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: 7, replica: 4 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -534.553067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.553067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.009002 (E_RNA) where: Base-Base interactions energy: -401.107 where: short stacking energy: -144.186 Base-Backbone interact. energy: 1.059 local terms energy: -136.419085 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -22.995 flat angles C4'-P-C4' energy: -27.912 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -39.250 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.458 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -507.476218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.476218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.415036 (E_RNA) where: Base-Base interactions energy: -371.382 where: short stacking energy: -138.841 Base-Backbone interact. energy: -0.238 local terms energy: -140.917156 where: bonds (distance) C4'-P energy: -26.995 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -16.016 tors. eta vs tors. theta energy: -41.561 Dist. restrs. and SS energy: 2.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.121 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -500.539726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.539726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.643580 (E_RNA) where: Base-Base interactions energy: -379.592 where: short stacking energy: -131.697 Base-Backbone interact. energy: -0.972 local terms energy: -124.080353 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -22.823 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -15.838 tors. eta vs tors. theta energy: -35.317 Dist. restrs. and SS energy: 4.104 (S_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: 266 Temperature: 1.350000 Total energy: -444.354108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.354108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.838893 (E_RNA) where: Base-Base interactions energy: -342.860 where: short stacking energy: -118.821 Base-Backbone interact. energy: 8.947 local terms energy: -113.752378 where: bonds (distance) C4'-P energy: -21.218 bonds (distance) P-C4' energy: -21.977 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -13.954 tors. eta vs tors. theta energy: -27.816 Dist. restrs. and SS energy: 2.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.827 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -595.790879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.790879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.875834 (E_RNA) where: Base-Base interactions energy: -437.505 where: short stacking energy: -163.702 Base-Backbone interact. energy: -0.014 local terms energy: -159.488243 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -32.790 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -50.488 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.131 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -596.908136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.908136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.100104 (E_RNA) where: Base-Base interactions energy: -433.082 where: short stacking energy: -163.862 Base-Backbone interact. energy: -0.001 local terms energy: -164.017186 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -31.200 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -26.195 tors. eta vs tors. theta energy: -50.701 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: 2 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -585.881325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.881325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.108054 (E_RNA) where: Base-Base interactions energy: -435.667 where: short stacking energy: -160.369 Base-Backbone interact. energy: -0.002 local terms energy: -150.439718 where: bonds (distance) C4'-P energy: -19.545 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -49.675 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -547.448695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.448695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.702635 (E_RNA) where: Base-Base interactions energy: -400.754 where: short stacking energy: -142.411 Base-Backbone interact. energy: 1.253 local terms energy: -148.201792 where: bonds (distance) C4'-P energy: -28.733 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -40.078 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: 3 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -539.801335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.801335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.824934 (E_RNA) where: Base-Base interactions energy: -400.716 where: short stacking energy: -140.390 Base-Backbone interact. energy: -0.672 local terms energy: -139.436887 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -13.842 tors. eta vs tors. theta energy: -40.308 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -532.344187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.344187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.915413 (E_RNA) where: Base-Base interactions energy: -392.778 where: short stacking energy: -133.943 Base-Backbone interact. energy: 0.279 local terms energy: -140.415664 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -39.996 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: 4 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -526.614058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.614058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.809796 (E_RNA) where: Base-Base interactions energy: -385.947 where: short stacking energy: -138.567 Base-Backbone interact. energy: 1.630 local terms energy: -144.843130 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -40.120 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.350 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -514.607842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.607842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.283184 (E_RNA) where: Base-Base interactions energy: -386.887 where: short stacking energy: -137.409 Base-Backbone interact. energy: 2.182 local terms energy: -132.577701 where: bonds (distance) C4'-P energy: -19.181 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -17.281 tors. eta vs tors. theta energy: -35.524 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: 9, replica: 7 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -500.556064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.556064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.032466 (E_RNA) where: Base-Base interactions energy: -375.989 where: short stacking energy: -134.840 Base-Backbone interact. energy: 0.369 local terms energy: -134.425647 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -26.770 flat angles C4'-P-C4' energy: -25.207 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -41.910 Dist. restrs. and SS energy: 3.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.013 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -484.134525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.134525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.792453 (E_RNA) where: Base-Base interactions energy: -360.122 where: short stacking energy: -131.729 Base-Backbone interact. energy: 1.896 local terms energy: -129.761663 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -37.778 Dist. restrs. and SS energy: 3.658 (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: 10 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -598.641080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.641080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.067320 (E_RNA) where: Base-Base interactions energy: -431.900 where: short stacking energy: -162.910 Base-Backbone interact. energy: -0.005 local terms energy: -167.161865 where: bonds (distance) C4'-P energy: -30.677 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -33.708 flat angles P-C4'-P energy: -25.441 tors. eta vs tors. theta energy: -49.377 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -589.178735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.178735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.470251 (E_RNA) where: Base-Base interactions energy: -429.226 where: short stacking energy: -159.907 Base-Backbone interact. energy: -0.006 local terms energy: -160.516403 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -25.115 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -52.923 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -590.201314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.201314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.624678 (E_RNA) where: Base-Base interactions energy: -428.200 where: short stacking energy: -162.592 Base-Backbone interact. energy: -0.001 local terms energy: -162.423317 where: bonds (distance) C4'-P energy: -29.982 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -25.660 tors. eta vs tors. theta energy: -50.065 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -543.792104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.792104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.426583 (E_RNA) where: Base-Base interactions energy: -398.799 where: short stacking energy: -143.943 Base-Backbone interact. energy: -0.186 local terms energy: -145.442247 where: bonds (distance) C4'-P energy: -26.204 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -37.331 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -542.805800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.805800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.582858 (E_RNA) where: Base-Base interactions energy: -396.406 where: short stacking energy: -141.778 Base-Backbone interact. energy: 0.816 local terms energy: -147.992629 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -42.306 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -542.898940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.898940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.731816 (E_RNA) where: Base-Base interactions energy: -409.406 where: short stacking energy: -144.583 Base-Backbone interact. energy: 2.637 local terms energy: -136.962570 where: bonds (distance) C4'-P energy: -23.487 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -35.775 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -513.478561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.478561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.333349 (E_RNA) where: Base-Base interactions energy: -393.675 where: short stacking energy: -135.731 Base-Backbone interact. energy: 3.141 local terms energy: -123.799138 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -22.684 flat angles C4'-P-C4' energy: -25.869 flat angles P-C4'-P energy: -14.408 tors. eta vs tors. theta energy: -37.203 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -517.477115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.477115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.054175 (E_RNA) where: Base-Base interactions energy: -394.884 where: short stacking energy: -142.757 Base-Backbone interact. energy: 1.113 local terms energy: -124.801948 where: bonds (distance) C4'-P energy: -12.986 bonds (distance) P-C4' energy: -23.051 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -38.068 Dist. restrs. and SS energy: 0.577 (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: 5 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -492.054107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.054107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.203463 (E_RNA) where: Base-Base interactions energy: -358.607 where: short stacking energy: -137.023 Base-Backbone interact. energy: 1.771 local terms energy: -138.368048 where: bonds (distance) C4'-P energy: -14.381 bonds (distance) P-C4' energy: -30.568 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -36.877 Dist. restrs. and SS energy: 3.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -497.866071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.866071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.236869 (E_RNA) where: Base-Base interactions energy: -376.362 where: short stacking energy: -127.815 Base-Backbone interact. energy: 0.691 local terms energy: -127.059192 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -17.211 flat angles C4'-P-C4' energy: -24.897 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -39.843 Dist. restrs. and SS energy: 1.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.493 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -597.202020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.202020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.508685 (E_RNA) where: Base-Base interactions energy: -434.048 where: short stacking energy: -167.124 Base-Backbone interact. energy: -0.001 local terms energy: -163.459736 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -50.192 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: 2 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -597.647390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.647390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.684734 (E_RNA) where: Base-Base interactions energy: -434.808 where: short stacking energy: -167.056 Base-Backbone interact. energy: -0.000 local terms energy: -162.875886 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -30.944 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -49.922 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -591.685574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.685574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.738473 (E_RNA) where: Base-Base interactions energy: -440.528 where: short stacking energy: -167.337 Base-Backbone interact. energy: -0.041 local terms energy: -151.270727 where: bonds (distance) C4'-P energy: -29.721 bonds (distance) P-C4' energy: -17.241 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -51.360 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -551.158862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.158862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.773472 (E_RNA) where: Base-Base interactions energy: -408.844 where: short stacking energy: -146.720 Base-Backbone interact. energy: 1.058 local terms energy: -143.986623 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -29.660 flat angles C4'-P-C4' energy: -29.303 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -39.776 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -542.070227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.070227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.300703 (E_RNA) where: Base-Base interactions energy: -406.624 where: short stacking energy: -142.098 Base-Backbone interact. energy: 3.432 local terms energy: -139.939125 where: bonds (distance) C4'-P energy: -21.090 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -38.564 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.830 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -547.354699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.354699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.981081 (E_RNA) where: Base-Base interactions energy: -404.302 where: short stacking energy: -144.922 Base-Backbone interact. energy: -0.850 local terms energy: -142.829932 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -39.118 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: 269 Temperature: 1.200000 Total energy: -501.460277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.460277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.416557 (E_RNA) where: Base-Base interactions energy: -372.570 where: short stacking energy: -133.741 Base-Backbone interact. energy: -1.260 local terms energy: -128.586863 where: bonds (distance) C4'-P energy: -19.462 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -37.863 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -503.829217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.829217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.863757 (E_RNA) where: Base-Base interactions energy: -372.583 where: short stacking energy: -133.186 Base-Backbone interact. energy: 0.750 local terms energy: -135.175563 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -16.906 flat angles C4'-P-C4' energy: -34.064 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -39.741 Dist. restrs. and SS energy: 2.035 (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: 4 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -504.197493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.197493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.727238 (E_RNA) where: Base-Base interactions energy: -381.741 where: short stacking energy: -138.058 Base-Backbone interact. energy: 3.587 local terms energy: -132.476267 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -22.635 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -42.025 Dist. restrs. and SS energy: 3.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.903 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -499.290252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.290252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.837785 (E_RNA) where: Base-Base interactions energy: -377.150 where: short stacking energy: -129.542 Base-Backbone interact. energy: -0.844 local terms energy: -126.109592 where: bonds (distance) C4'-P energy: -18.859 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -26.343 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -40.651 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.265 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -601.232547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.232547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.416179 (E_RNA) where: Base-Base interactions energy: -441.731 where: short stacking energy: -169.952 Base-Backbone interact. energy: -0.000 local terms energy: -159.684635 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -32.960 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -51.655 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -589.102799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.102799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.377025 (E_RNA) where: Base-Base interactions energy: -426.964 where: short stacking energy: -156.858 Base-Backbone interact. energy: -0.004 local terms energy: -162.408653 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -32.677 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -51.382 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: 6 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -560.051195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.051195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.507473 (E_RNA) where: Base-Base interactions energy: -415.222 where: short stacking energy: -152.707 Base-Backbone interact. energy: -1.213 local terms energy: -144.072399 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -31.659 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -39.129 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: 4, replica: 8 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -582.830472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.830472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.160233 (E_RNA) where: Base-Base interactions energy: -421.159 where: short stacking energy: -156.180 Base-Backbone interact. energy: -0.002 local terms energy: -161.999301 where: bonds (distance) C4'-P energy: -26.037 bonds (distance) P-C4' energy: -27.115 flat angles C4'-P-C4' energy: -33.576 flat angles P-C4'-P energy: -26.113 tors. eta vs tors. theta energy: -49.157 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: 3 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -547.744462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.744462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.073820 (E_RNA) where: Base-Base interactions energy: -398.550 where: short stacking energy: -142.619 Base-Backbone interact. energy: 1.510 local terms energy: -151.034386 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -30.912 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -42.338 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -534.778469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.778469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.528441 (E_RNA) where: Base-Base interactions energy: -400.675 where: short stacking energy: -143.702 Base-Backbone interact. energy: 0.083 local terms energy: -134.936595 where: bonds (distance) C4'-P energy: -18.393 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -26.557 flat angles P-C4'-P energy: -27.395 tors. eta vs tors. theta energy: -37.077 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -506.409022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.409022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.550829 (E_RNA) where: Base-Base interactions energy: -392.047 where: short stacking energy: -130.914 Base-Backbone interact. energy: 1.067 local terms energy: -116.570676 where: bonds (distance) C4'-P energy: -19.307 bonds (distance) P-C4' energy: -21.681 flat angles C4'-P-C4' energy: -23.792 flat angles P-C4'-P energy: -14.272 tors. eta vs tors. theta energy: -37.519 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -493.600051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.600051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.944903 (E_RNA) where: Base-Base interactions energy: -361.195 where: short stacking energy: -132.715 Base-Backbone interact. energy: -0.502 local terms energy: -134.247158 where: bonds (distance) C4'-P energy: -23.351 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -36.144 Dist. restrs. and SS energy: 2.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -497.566541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.566541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.063487 (E_RNA) where: Base-Base interactions energy: -373.229 where: short stacking energy: -126.406 Base-Backbone interact. energy: -0.680 local terms energy: -127.202946 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -17.508 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -37.481 Dist. restrs. and SS energy: 1.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.048 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -497.409152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.409152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.436656 (E_RNA) where: Base-Base interactions energy: -381.078 where: short stacking energy: -138.966 Base-Backbone interact. energy: -1.635 local terms energy: -126.176925 where: bonds (distance) C4'-P energy: -18.605 bonds (distance) P-C4' energy: -22.954 flat angles C4'-P-C4' energy: -26.653 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: -39.055 Dist. restrs. and SS energy: 2.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 9.453 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -603.027808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.027808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.902981 (E_RNA) where: Base-Base interactions energy: -441.618 where: short stacking energy: -172.468 Base-Backbone interact. energy: -0.001 local terms energy: -162.283957 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -26.679 tors. eta vs tors. theta energy: -51.633 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -604.095048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.095048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.277375 (E_RNA) where: Base-Base interactions energy: -436.720 where: short stacking energy: -165.923 Base-Backbone interact. energy: -0.001 local terms energy: -167.556654 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -33.595 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -51.439 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -561.533878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.533878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.300583 (E_RNA) where: Base-Base interactions energy: -412.961 where: short stacking energy: -155.754 Base-Backbone interact. energy: 2.244 local terms energy: -151.583647 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -25.794 tors. eta vs tors. theta energy: -44.293 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -561.560607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.560607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.798959 (E_RNA) where: Base-Base interactions energy: -422.816 where: short stacking energy: -155.407 Base-Backbone interact. energy: -0.169 local terms energy: -138.813389 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -38.814 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -581.236847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.236847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.920436 (E_RNA) where: Base-Base interactions energy: -425.404 where: short stacking energy: -165.192 Base-Backbone interact. energy: -0.003 local terms energy: -156.513545 where: bonds (distance) C4'-P energy: -30.354 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -47.168 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -516.374415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.374415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.536108 (E_RNA) where: Base-Base interactions energy: -375.621 where: short stacking energy: -136.423 Base-Backbone interact. energy: -1.024 local terms energy: -141.890682 where: bonds (distance) C4'-P energy: -22.440 bonds (distance) P-C4' energy: -29.767 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -37.823 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: 7, replica: 1 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -522.423653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.423653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.950329 (E_RNA) where: Base-Base interactions energy: -396.034 where: short stacking energy: -144.609 Base-Backbone interact. energy: 1.615 local terms energy: -128.531717 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -23.118 flat angles C4'-P-C4' energy: -24.412 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -37.390 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -481.795378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.795378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.190065 (E_RNA) where: Base-Base interactions energy: -377.464 where: short stacking energy: -135.273 Base-Backbone interact. energy: 0.926 local terms energy: -105.652692 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -21.193 flat angles C4'-P-C4' energy: -17.962 flat angles P-C4'-P energy: -14.713 tors. eta vs tors. theta energy: -31.818 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: 9, replica: 7 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -501.220498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.220498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.733629 (E_RNA) where: Base-Base interactions energy: -370.504 where: short stacking energy: -129.898 Base-Backbone interact. energy: -1.259 local terms energy: -133.970554 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -23.956 flat angles C4'-P-C4' energy: -27.568 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -37.832 Dist. restrs. and SS energy: 4.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -497.214118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.214118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.289602 (E_RNA) where: Base-Base interactions energy: -376.009 where: short stacking energy: -133.760 Base-Backbone interact. energy: 0.630 local terms energy: -123.910885 where: bonds (distance) C4'-P energy: -22.271 bonds (distance) P-C4' energy: -15.007 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -35.475 Dist. restrs. and SS energy: 2.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -596.421924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.421924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.020012 (E_RNA) where: Base-Base interactions energy: -433.050 where: short stacking energy: -161.090 Base-Backbone interact. energy: -0.571 local terms energy: -163.783116 where: bonds (distance) C4'-P energy: -30.404 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -25.155 tors. eta vs tors. theta energy: -51.240 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -589.170229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.170229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.759475 (E_RNA) where: Base-Base interactions energy: -427.899 where: short stacking energy: -165.035 Base-Backbone interact. energy: -0.004 local terms energy: -161.857132 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -30.227 flat angles C4'-P-C4' energy: -33.463 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -47.854 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: 6 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -556.112117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.112117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.701929 (E_RNA) where: Base-Base interactions energy: -413.308 where: short stacking energy: -150.096 Base-Backbone interact. energy: 0.198 local terms energy: -143.591667 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -28.169 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -39.256 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: 4, replica: 3 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -544.121969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.121969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.646104 (E_RNA) where: Base-Base interactions energy: -396.555 where: short stacking energy: -142.804 Base-Backbone interact. energy: 0.574 local terms energy: -148.664473 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -33.904 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -39.241 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: 272 Temperature: 1.100000 Total energy: -576.678472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.678472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.871116 (E_RNA) where: Base-Base interactions energy: -414.317 where: short stacking energy: -151.416 Base-Backbone interact. energy: -0.008 local terms energy: -162.546491 where: bonds (distance) C4'-P energy: -21.550 bonds (distance) P-C4' energy: -29.757 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -27.055 tors. eta vs tors. theta energy: -50.560 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: 6, replica: 5 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -523.765050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.765050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.537874 (E_RNA) where: Base-Base interactions energy: -394.770 where: short stacking energy: -140.454 Base-Backbone interact. energy: 1.248 local terms energy: -131.016263 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -21.955 flat angles C4'-P-C4' energy: -27.041 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -37.637 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -517.020341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.020341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.795351 (E_RNA) where: Base-Base interactions energy: -373.898 where: short stacking energy: -133.109 Base-Backbone interact. energy: -0.356 local terms energy: -143.541316 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -36.292 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -482.437449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.437449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.632381 (E_RNA) where: Base-Base interactions energy: -360.480 where: short stacking energy: -128.370 Base-Backbone interact. energy: -0.743 local terms energy: -124.410213 where: bonds (distance) C4'-P energy: -17.329 bonds (distance) P-C4' energy: -20.729 flat angles C4'-P-C4' energy: -28.396 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -33.365 Dist. restrs. and SS energy: 3.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -506.351909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.351909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.443683 (E_RNA) where: Base-Base interactions energy: -372.393 where: short stacking energy: -134.990 Base-Backbone interact. energy: 0.443 local terms energy: -139.493408 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -39.342 Dist. restrs. and SS energy: 5.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -508.655210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.655210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.005310 (E_RNA) where: Base-Base interactions energy: -382.572 where: short stacking energy: -138.512 Base-Backbone interact. energy: -1.249 local terms energy: -128.797800 where: bonds (distance) C4'-P energy: -18.200 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -25.534 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -38.537 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.614 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -596.499972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.499972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.835921 (E_RNA) where: Base-Base interactions energy: -432.686 where: short stacking energy: -159.834 Base-Backbone interact. energy: -0.001 local terms energy: -164.149822 where: bonds (distance) C4'-P energy: -28.707 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -26.136 tors. eta vs tors. theta energy: -49.727 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -594.368990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.368990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.604409 (E_RNA) where: Base-Base interactions energy: -426.791 where: short stacking energy: -162.989 Base-Backbone interact. energy: -0.000 local terms energy: -167.813171 where: bonds (distance) C4'-P energy: -33.717 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -34.890 flat angles P-C4'-P energy: -25.782 tors. eta vs tors. theta energy: -50.081 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: 6 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -554.379846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.379846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.833922 (E_RNA) where: Base-Base interactions energy: -409.127 where: short stacking energy: -142.704 Base-Backbone interact. energy: 0.092 local terms energy: -145.799203 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -38.893 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -571.799679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.799679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.204921 (E_RNA) where: Base-Base interactions energy: -414.551 where: short stacking energy: -155.356 Base-Backbone interact. energy: -0.584 local terms energy: -157.070061 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -49.058 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -523.378318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.378318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.468831 (E_RNA) where: Base-Base interactions energy: -401.610 where: short stacking energy: -138.050 Base-Backbone interact. energy: -0.510 local terms energy: -122.348676 where: bonds (distance) C4'-P energy: -13.835 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -23.269 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -37.825 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -520.582937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.582937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.141530 (E_RNA) where: Base-Base interactions energy: -379.425 where: short stacking energy: -138.799 Base-Backbone interact. energy: -0.733 local terms energy: -142.983851 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -38.931 Dist. restrs. and SS energy: 2.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -506.254025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.254025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.217343 (E_RNA) where: Base-Base interactions energy: -381.197 where: short stacking energy: -139.993 Base-Backbone interact. energy: 0.232 local terms energy: -126.252578 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -27.547 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -35.491 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: 4 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -512.314811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.314811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.333405 (E_RNA) where: Base-Base interactions energy: -383.405 where: short stacking energy: -141.238 Base-Backbone interact. energy: 0.746 local terms energy: -131.674672 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -24.712 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -35.012 Dist. restrs. and SS energy: 2.019 (S_DIST_RNA) chem. 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: -459.991823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.991823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.885897 (E_RNA) where: Base-Base interactions energy: -340.436 where: short stacking energy: -126.980 Base-Backbone interact. energy: -0.313 local terms energy: -123.137118 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -24.291 flat angles P-C4'-P energy: -17.802 tors. eta vs tors. theta energy: -34.958 Dist. restrs. and SS energy: 3.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -486.727017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.727017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.029730 (E_RNA) where: Base-Base interactions energy: -365.379 where: short stacking energy: -131.921 Base-Backbone interact. energy: -2.419 local terms energy: -133.745360 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -23.384 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: -42.107 Dist. restrs. and SS energy: 4.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 10.513 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -605.248131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.248131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.291213 (E_RNA) where: Base-Base interactions energy: -438.676 where: short stacking energy: -166.542 Base-Backbone interact. energy: -0.122 local terms energy: -166.492287 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -32.643 flat angles C4'-P-C4' energy: -34.180 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -50.237 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -585.297066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.297066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.544600 (E_RNA) where: Base-Base interactions energy: -431.197 where: short stacking energy: -160.289 Base-Backbone interact. energy: -0.002 local terms energy: -155.261810 where: bonds (distance) C4'-P energy: -22.175 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -50.929 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.916 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -591.351082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.351082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.445298 (E_RNA) where: Base-Base interactions energy: -425.693 where: short stacking energy: -160.790 Base-Backbone interact. energy: -0.002 local terms energy: -165.751155 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -31.894 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -51.744 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: 6 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -553.637758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.637758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.108427 (E_RNA) where: Base-Base interactions energy: -409.849 where: short stacking energy: -150.768 Base-Backbone interact. energy: 2.488 local terms energy: -146.747340 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -30.402 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -24.125 tors. eta vs tors. theta energy: -41.111 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: 3 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -520.298374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.298374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.697615 (E_RNA) where: Base-Base interactions energy: -383.040 where: short stacking energy: -133.923 Base-Backbone interact. energy: -0.283 local terms energy: -138.374281 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -29.801 flat angles C4'-P-C4' energy: -23.971 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -40.173 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: 6, replica: 5 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -519.901555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.901555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.625167 (E_RNA) where: Base-Base interactions energy: -378.914 where: short stacking energy: -144.699 Base-Backbone interact. energy: -0.590 local terms energy: -146.120864 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -34.510 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -38.344 Dist. restrs. and SS energy: 5.724 (S_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: 274 Temperature: 1.200000 Total energy: -520.791764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.791764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.712029 (E_RNA) where: Base-Base interactions energy: -389.308 where: short stacking energy: -137.401 Base-Backbone interact. energy: -0.579 local terms energy: -133.000533 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -25.389 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -34.485 Dist. restrs. and SS energy: 1.920 (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: 1 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -517.014059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.014059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.101233 (E_RNA) where: Base-Base interactions energy: -387.346 where: short stacking energy: -139.106 Base-Backbone interact. energy: -0.524 local terms energy: -130.231455 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -22.531 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -36.729 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: 9, replica: 7 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -499.067012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.067012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.744367 (E_RNA) where: Base-Base interactions energy: -379.922 where: short stacking energy: -140.215 Base-Backbone interact. energy: -1.070 local terms energy: -119.752374 where: bonds (distance) C4'-P energy: -15.763 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -22.012 flat angles P-C4'-P energy: -16.268 tors. eta vs tors. theta energy: -38.256 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: 10, replica: 9 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -454.782779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.782779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.748076 (E_RNA) where: Base-Base interactions energy: -337.855 where: short stacking energy: -120.898 Base-Backbone interact. energy: 1.587 local terms energy: -122.301122 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -21.352 flat angles C4'-P-C4' energy: -27.440 flat angles P-C4'-P energy: -14.994 tors. eta vs tors. theta energy: -36.301 Dist. restrs. and SS energy: 2.965 (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: 10 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -600.866660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.866660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.532346 (E_RNA) where: Base-Base interactions energy: -437.231 where: short stacking energy: -166.538 Base-Backbone interact. energy: -0.241 local terms energy: -164.060706 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -50.786 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -590.175637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.175637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.653366 (E_RNA) where: Base-Base interactions energy: -425.476 where: short stacking energy: -162.595 Base-Backbone interact. energy: -0.281 local terms energy: -166.156897 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -32.722 flat angles C4'-P-C4' energy: -35.271 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -50.157 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.260 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -582.509796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.509796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.902209 (E_RNA) where: Base-Base interactions energy: -416.824 where: short stacking energy: -156.700 Base-Backbone interact. energy: -0.174 local terms energy: -165.904586 where: bonds (distance) C4'-P energy: -31.782 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -33.404 flat angles P-C4'-P energy: -26.724 tors. eta vs tors. theta energy: -49.388 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -542.749790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.749790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.574111 (E_RNA) where: Base-Base interactions energy: -411.972 where: short stacking energy: -151.811 Base-Backbone interact. energy: 3.224 local terms energy: -134.825519 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -28.230 flat angles P-C4'-P energy: -15.715 tors. eta vs tors. theta energy: -36.132 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -539.985715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.985715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.687076 (E_RNA) where: Base-Base interactions energy: -406.230 where: short stacking energy: -149.855 Base-Backbone interact. energy: -0.609 local terms energy: -133.848605 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -23.678 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -42.009 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -515.136780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.136780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.435304 (E_RNA) where: Base-Base interactions energy: -385.716 where: short stacking energy: -132.363 Base-Backbone interact. energy: 2.091 local terms energy: -133.809892 where: bonds (distance) C4'-P energy: -31.132 bonds (distance) P-C4' energy: -29.888 flat angles C4'-P-C4' energy: -22.076 flat angles P-C4'-P energy: -16.349 tors. eta vs tors. theta energy: -34.366 Dist. restrs. and SS energy: 2.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -519.780836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.780836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.814132 (E_RNA) where: Base-Base interactions energy: -389.616 where: short stacking energy: -140.774 Base-Backbone interact. energy: -0.199 local terms energy: -130.999061 where: bonds (distance) C4'-P energy: -16.779 bonds (distance) P-C4' energy: -29.662 flat angles C4'-P-C4' energy: -24.129 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -40.039 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -513.153067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.153067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.752429 (E_RNA) where: Base-Base interactions energy: -382.090 where: short stacking energy: -141.617 Base-Backbone interact. energy: 4.372 local terms energy: -136.034152 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -40.143 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -489.260646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.260646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.505799 (E_RNA) where: Base-Base interactions energy: -366.504 where: short stacking energy: -127.436 Base-Backbone interact. energy: 0.433 local terms energy: -125.859275 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -17.224 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -34.702 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.424 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -455.456080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.456080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.627564 (E_RNA) where: Base-Base interactions energy: -344.412 where: short stacking energy: -129.195 Base-Backbone interact. energy: 0.821 local terms energy: -116.037058 where: bonds (distance) C4'-P energy: -22.266 bonds (distance) P-C4' energy: -20.575 flat angles C4'-P-C4' energy: -24.736 flat angles P-C4'-P energy: -14.561 tors. eta vs tors. theta energy: -33.899 Dist. restrs. and SS energy: 4.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -593.930666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.930666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.139064 (E_RNA) where: Base-Base interactions energy: -431.861 where: short stacking energy: -163.093 Base-Backbone interact. energy: -0.007 local terms energy: -163.566840 where: bonds (distance) C4'-P energy: -30.222 bonds (distance) P-C4' energy: -27.798 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -50.136 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.296 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -590.559675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.559675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.691735 (E_RNA) where: Base-Base interactions energy: -442.178 where: short stacking energy: -167.931 Base-Backbone interact. energy: -0.041 local terms energy: -148.472228 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -50.132 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -589.564887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.564887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.887227 (E_RNA) where: Base-Base interactions energy: -425.328 where: short stacking energy: -161.531 Base-Backbone interact. energy: -0.002 local terms energy: -164.557103 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -31.749 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -50.560 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -560.189143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.189143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.936128 (E_RNA) where: Base-Base interactions energy: -415.513 where: short stacking energy: -155.517 Base-Backbone interact. energy: -0.245 local terms energy: -145.177625 where: bonds (distance) C4'-P energy: -25.935 bonds (distance) P-C4' energy: -23.897 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -39.400 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -528.365581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.365581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.625982 (E_RNA) where: Base-Base interactions energy: -388.104 where: short stacking energy: -143.886 Base-Backbone interact. energy: -0.924 local terms energy: -141.598379 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -28.047 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -37.478 Dist. restrs. and SS energy: 2.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -521.219924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.219924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.598849 (E_RNA) where: Base-Base interactions energy: -399.823 where: short stacking energy: -147.823 Base-Backbone interact. energy: 0.741 local terms energy: -123.516864 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -23.327 flat angles C4'-P-C4' energy: -22.982 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -35.357 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -525.863744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.863744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.651292 (E_RNA) where: Base-Base interactions energy: -391.354 where: short stacking energy: -137.944 Base-Backbone interact. energy: -0.806 local terms energy: -135.179867 where: bonds (distance) C4'-P energy: -16.933 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -41.089 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -515.463334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.463334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.137395 (E_RNA) where: Base-Base interactions energy: -381.741 where: short stacking energy: -129.636 Base-Backbone interact. energy: -0.267 local terms energy: -138.128575 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -41.153 Dist. restrs. and SS energy: 4.674 (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: 9 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -456.740742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.740742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.636472 (E_RNA) where: Base-Base interactions energy: -331.638 where: short stacking energy: -120.831 Base-Backbone interact. energy: -0.842 local terms energy: -133.157208 where: bonds (distance) C4'-P energy: -21.694 bonds (distance) P-C4' energy: -31.020 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -15.492 tors. eta vs tors. theta energy: -32.764 Dist. restrs. and SS energy: 8.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -471.922916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.922916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.331835 (E_RNA) where: Base-Base interactions energy: -355.902 where: short stacking energy: -131.624 Base-Backbone interact. energy: 0.515 local terms energy: -119.944521 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -26.844 flat angles P-C4'-P energy: -5.167 tors. eta vs tors. theta energy: -36.663 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: 1, replica: 2 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -598.378507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.378507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.620621 (E_RNA) where: Base-Base interactions energy: -433.227 where: short stacking energy: -162.070 Base-Backbone interact. energy: -0.001 local terms energy: -165.392027 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -31.785 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -26.986 tors. eta vs tors. theta energy: -48.681 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: 8 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -593.374284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.374284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.464254 (E_RNA) where: Base-Base interactions energy: -433.596 where: short stacking energy: -162.776 Base-Backbone interact. energy: -0.005 local terms energy: -159.863413 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -28.490 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -25.528 tors. eta vs tors. theta energy: -48.519 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: 10 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -579.265802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.265802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.474691 (E_RNA) where: Base-Base interactions energy: -423.196 where: short stacking energy: -159.381 Base-Backbone interact. energy: -0.016 local terms energy: -156.263060 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -50.440 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -557.623190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.623190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.370771 (E_RNA) where: Base-Base interactions energy: -416.866 where: short stacking energy: -153.074 Base-Backbone interact. energy: 1.811 local terms energy: -143.315600 where: bonds (distance) C4'-P energy: -18.896 bonds (distance) P-C4' energy: -30.084 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -40.687 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -526.899657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.899657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.468776 (E_RNA) where: Base-Base interactions energy: -399.782 where: short stacking energy: -146.632 Base-Backbone interact. energy: 1.043 local terms energy: -128.729763 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -28.586 flat angles P-C4'-P energy: -16.075 tors. eta vs tors. theta energy: -38.557 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -532.948166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.948166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.549834 (E_RNA) where: Base-Base interactions energy: -397.376 where: short stacking energy: -142.116 Base-Backbone interact. energy: 1.101 local terms energy: -137.275525 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -31.431 flat angles C4'-P-C4' energy: -24.971 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -35.345 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: 7 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -538.288021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.288021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.751867 (E_RNA) where: Base-Base interactions energy: -399.975 where: short stacking energy: -142.533 Base-Backbone interact. energy: 0.172 local terms energy: -142.524091 where: bonds (distance) C4'-P energy: -19.305 bonds (distance) P-C4' energy: -29.708 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -41.252 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.575 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -513.663279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.663279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.369949 (E_RNA) where: Base-Base interactions energy: -383.686 where: short stacking energy: -144.510 Base-Backbone interact. energy: 4.442 local terms energy: -138.126419 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -24.343 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -37.976 Dist. restrs. and SS energy: 3.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -477.187269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.187269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.805502 (E_RNA) where: Base-Base interactions energy: -351.871 where: short stacking energy: -122.478 Base-Backbone interact. energy: -0.786 local terms energy: -128.148141 where: bonds (distance) C4'-P energy: -23.864 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -33.217 Dist. restrs. and SS energy: 3.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -467.309163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.309163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.532727 (E_RNA) where: Base-Base interactions energy: -356.093 where: short stacking energy: -129.302 Base-Backbone interact. energy: 0.716 local terms energy: -115.155943 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -13.254 flat angles C4'-P-C4' energy: -24.731 flat angles P-C4'-P energy: -16.225 tors. eta vs tors. theta energy: -34.169 Dist. restrs. and SS energy: 3.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -594.662828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.662828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.886565 (E_RNA) where: Base-Base interactions energy: -429.282 where: short stacking energy: -162.602 Base-Backbone interact. energy: -0.274 local terms energy: -165.845999 where: bonds (distance) C4'-P energy: -31.483 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -25.828 tors. eta vs tors. theta energy: -47.156 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -590.504712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.504712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.978608 (E_RNA) where: Base-Base interactions energy: -426.847 where: short stacking energy: -164.513 Base-Backbone interact. energy: 0.138 local terms energy: -164.269760 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -51.758 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -570.128089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.128089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.559614 (E_RNA) where: Base-Base interactions energy: -420.497 where: short stacking energy: -145.123 Base-Backbone interact. energy: -0.076 local terms energy: -149.986592 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -40.623 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -573.282906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.282906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.722421 (E_RNA) where: Base-Base interactions energy: -426.430 where: short stacking energy: -167.754 Base-Backbone interact. energy: -0.001 local terms energy: -147.291782 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -49.596 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -545.852482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.852482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.250629 (E_RNA) where: Base-Base interactions energy: -403.221 where: short stacking energy: -134.943 Base-Backbone interact. energy: -0.239 local terms energy: -142.833072 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -37.390 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -540.437703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.437703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.685533 (E_RNA) where: Base-Base interactions energy: -406.236 where: short stacking energy: -145.691 Base-Backbone interact. energy: 1.554 local terms energy: -136.002931 where: bonds (distance) C4'-P energy: -19.714 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -40.908 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: 4 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -515.720063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.720063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.290763 (E_RNA) where: Base-Base interactions energy: -378.309 where: short stacking energy: -129.698 Base-Backbone interact. energy: 2.010 local terms energy: -140.317902 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -27.389 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -40.799 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -509.708083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.708083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.966170 (E_RNA) where: Base-Base interactions energy: -387.328 where: short stacking energy: -143.904 Base-Backbone interact. energy: 2.264 local terms energy: -131.763182 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -27.827 flat angles P-C4'-P energy: -15.434 tors. eta vs tors. theta energy: -41.572 Dist. restrs. and SS energy: 2.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.861 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -465.391173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.391173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.579001 (E_RNA) where: Base-Base interactions energy: -345.705 where: short stacking energy: -112.410 Base-Backbone interact. energy: -1.189 local terms energy: -122.684178 where: bonds (distance) C4'-P energy: -19.392 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -19.073 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -37.370 Dist. restrs. and SS energy: 4.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -473.979172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.979172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.715702 (E_RNA) where: Base-Base interactions energy: -358.667 where: short stacking energy: -132.483 Base-Backbone interact. energy: -0.311 local terms energy: -118.737881 where: bonds (distance) C4'-P energy: -16.489 bonds (distance) P-C4' energy: -16.003 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -37.252 Dist. restrs. and SS energy: 3.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -606.327675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.327675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.472821 (E_RNA) where: Base-Base interactions energy: -440.963 where: short stacking energy: -166.459 Base-Backbone interact. energy: -0.002 local terms energy: -165.962783 where: bonds (distance) C4'-P energy: -30.434 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -49.700 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -562.127482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.127482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.454008 (E_RNA) where: Base-Base interactions energy: -413.335 where: short stacking energy: -151.656 Base-Backbone interact. energy: 0.084 local terms energy: -150.202119 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -34.014 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -42.212 Dist. restrs. and SS energy: 1.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -591.862792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.862792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.152052 (E_RNA) where: Base-Base interactions energy: -433.494 where: short stacking energy: -159.193 Base-Backbone interact. energy: -0.001 local terms energy: -158.656979 where: bonds (distance) C4'-P energy: -21.347 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -52.021 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: 10 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -573.966440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.966440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.459978 (E_RNA) where: Base-Base interactions energy: -417.709 where: short stacking energy: -156.217 Base-Backbone interact. energy: -0.002 local terms energy: -156.748921 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -51.250 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -528.300995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.300995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.073659 (E_RNA) where: Base-Base interactions energy: -391.228 where: short stacking energy: -145.271 Base-Backbone interact. energy: -1.398 local terms energy: -139.447227 where: bonds (distance) C4'-P energy: -20.050 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -41.423 Dist. restrs. and SS energy: 3.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -536.698003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.698003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.524699 (E_RNA) where: Base-Base interactions energy: -394.250 where: short stacking energy: -141.282 Base-Backbone interact. energy: 0.777 local terms energy: -144.052013 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -25.400 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -39.510 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: 7, replica: 4 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -524.354171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.354171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.261743 (E_RNA) where: Base-Base interactions energy: -392.153 where: short stacking energy: -142.638 Base-Backbone interact. energy: 4.349 local terms energy: -138.457049 where: bonds (distance) C4'-P energy: -32.080 bonds (distance) P-C4' energy: -19.922 flat angles C4'-P-C4' energy: -27.722 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -37.862 Dist. restrs. and SS energy: 1.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -469.610218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.610218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.958054 (E_RNA) where: Base-Base interactions energy: -353.751 where: short stacking energy: -122.311 Base-Backbone interact. energy: -0.791 local terms energy: -119.416428 where: bonds (distance) C4'-P energy: -21.281 bonds (distance) P-C4' energy: -15.748 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -15.339 tors. eta vs tors. theta energy: -36.493 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: 9, replica: 7 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -507.640577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.640577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.328986 (E_RNA) where: Base-Base interactions energy: -383.073 where: short stacking energy: -140.146 Base-Backbone interact. energy: 4.794 local terms energy: -132.038596 where: bonds (distance) C4'-P energy: -15.404 bonds (distance) P-C4' energy: -31.572 flat angles C4'-P-C4' energy: -24.729 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -39.353 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.988 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -464.242636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.242636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.761124 (E_RNA) where: Base-Base interactions energy: -351.987 where: short stacking energy: -128.585 Base-Backbone interact. energy: 0.481 local terms energy: -114.254892 where: bonds (distance) C4'-P energy: -15.159 bonds (distance) P-C4' energy: -17.310 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -32.644 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: 1, replica: 3 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -579.140885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.140885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.515215 (E_RNA) where: Base-Base interactions energy: -427.407 where: short stacking energy: -150.556 Base-Backbone interact. energy: 0.871 local terms energy: -152.979692 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -33.561 flat angles P-C4'-P energy: -25.658 tors. eta vs tors. theta energy: -41.210 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -589.313049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.313049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.779005 (E_RNA) where: Base-Base interactions energy: -429.604 where: short stacking energy: -163.678 Base-Backbone interact. energy: -0.006 local terms energy: -160.473906 where: bonds (distance) C4'-P energy: -29.587 bonds (distance) P-C4' energy: -22.457 flat angles C4'-P-C4' energy: -33.822 flat angles P-C4'-P energy: -26.235 tors. eta vs tors. theta energy: -48.374 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -578.370571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.370571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.663485 (E_RNA) where: Base-Base interactions energy: -418.673 where: short stacking energy: -156.456 Base-Backbone interact. energy: -0.198 local terms energy: -159.791803 where: bonds (distance) C4'-P energy: -28.365 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -51.528 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: 10 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -566.134969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.134969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.976198 (E_RNA) where: Base-Base interactions energy: -408.013 where: short stacking energy: -148.800 Base-Backbone interact. energy: -0.001 local terms energy: -158.962315 where: bonds (distance) C4'-P energy: -29.840 bonds (distance) P-C4' energy: -29.486 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -48.918 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -545.365876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.365876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.167798 (E_RNA) where: Base-Base interactions energy: -399.593 where: short stacking energy: -147.684 Base-Backbone interact. energy: 3.483 local terms energy: -150.057783 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -34.085 flat angles C4'-P-C4' energy: -27.233 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -38.136 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -535.467971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.467971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.542405 (E_RNA) where: Base-Base interactions energy: -402.758 where: short stacking energy: -139.766 Base-Backbone interact. energy: 0.417 local terms energy: -133.200580 where: bonds (distance) C4'-P energy: -19.281 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -23.676 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -39.345 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: 7, replica: 4 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -526.998818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.998818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.802564 (E_RNA) where: Base-Base interactions energy: -392.851 where: short stacking energy: -139.261 Base-Backbone interact. energy: -0.247 local terms energy: -137.306805 where: bonds (distance) C4'-P energy: -18.962 bonds (distance) P-C4' energy: -30.897 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -18.465 tors. eta vs tors. theta energy: -39.490 Dist. restrs. and SS energy: 1.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.602 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -485.958572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.958572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.425283 (E_RNA) where: Base-Base interactions energy: -368.585 where: short stacking energy: -128.864 Base-Backbone interact. energy: -0.580 local terms energy: -118.260358 where: bonds (distance) C4'-P energy: -17.351 bonds (distance) P-C4' energy: -25.316 flat angles C4'-P-C4' energy: -24.048 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -34.059 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: 1 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -471.683814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.683814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.414361 (E_RNA) where: Base-Base interactions energy: -364.224 where: short stacking energy: -128.582 Base-Backbone interact. energy: 0.069 local terms energy: -112.259896 where: bonds (distance) C4'-P energy: -17.375 bonds (distance) P-C4' energy: -17.855 flat angles C4'-P-C4' energy: -25.559 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -33.798 Dist. restrs. and SS energy: 4.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -483.998242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.998242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.491524 (E_RNA) where: Base-Base interactions energy: -353.267 where: short stacking energy: -116.420 Base-Backbone interact. energy: 2.623 local terms energy: -133.952364 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -27.900 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -36.908 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -574.581663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.581663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.010654 (E_RNA) where: Base-Base interactions energy: -418.883 where: short stacking energy: -149.598 Base-Backbone interact. energy: -0.628 local terms energy: -155.499617 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -31.340 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -39.961 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -592.342868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.342868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.510140 (E_RNA) where: Base-Base interactions energy: -426.402 where: short stacking energy: -159.913 Base-Backbone interact. energy: -0.065 local terms energy: -166.042705 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -32.190 flat angles C4'-P-C4' energy: -36.333 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -49.826 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -580.220416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.220416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.444943 (E_RNA) where: Base-Base interactions energy: -426.275 where: short stacking energy: -161.620 Base-Backbone interact. energy: -0.001 local terms energy: -154.796465 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -49.784 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.627 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -546.931898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.931898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.450930 (E_RNA) where: Base-Base interactions energy: -405.939 where: short stacking energy: -152.138 Base-Backbone interact. energy: -1.585 local terms energy: -139.927166 where: bonds (distance) C4'-P energy: -21.603 bonds (distance) P-C4' energy: -32.438 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -16.109 tors. eta vs tors. theta energy: -40.054 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: 10 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -554.340460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.340460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.628620 (E_RNA) where: Base-Base interactions energy: -408.873 where: short stacking energy: -147.714 Base-Backbone interact. energy: -0.001 local terms energy: -145.753879 where: bonds (distance) C4'-P energy: -18.856 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -47.359 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -539.659763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.659763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.190752 (E_RNA) where: Base-Base interactions energy: -410.034 where: short stacking energy: -146.901 Base-Backbone interact. energy: 5.424 local terms energy: -135.580819 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -18.376 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -40.557 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -530.642895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.642895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.269915 (E_RNA) where: Base-Base interactions energy: -407.079 where: short stacking energy: -148.184 Base-Backbone interact. energy: -1.534 local terms energy: -122.657180 where: bonds (distance) C4'-P energy: -14.318 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -13.973 tors. eta vs tors. theta energy: -39.812 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: 8, replica: 1 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -505.192068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.192068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.641342 (E_RNA) where: Base-Base interactions energy: -368.392 where: short stacking energy: -132.225 Base-Backbone interact. energy: 1.736 local terms energy: -139.985883 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -38.430 Dist. restrs. and SS energy: 1.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -475.775630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.775630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.878791 (E_RNA) where: Base-Base interactions energy: -349.295 where: short stacking energy: -127.454 Base-Backbone interact. energy: 4.404 local terms energy: -135.988266 where: bonds (distance) C4'-P energy: -28.026 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -16.452 tors. eta vs tors. theta energy: -35.843 Dist. restrs. and SS energy: 5.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -493.563881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.563881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.851043 (E_RNA) where: Base-Base interactions energy: -357.207 where: short stacking energy: -127.059 Base-Backbone interact. energy: -0.954 local terms energy: -136.940294 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -34.712 flat angles C4'-P-C4' energy: -25.919 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -37.860 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -592.327612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.327612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.508692 (E_RNA) where: Base-Base interactions energy: -429.472 where: short stacking energy: -160.837 Base-Backbone interact. energy: -0.004 local terms energy: -163.033259 where: bonds (distance) C4'-P energy: -27.437 bonds (distance) P-C4' energy: -30.191 flat angles C4'-P-C4' energy: -32.790 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -48.229 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -569.231432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.231432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.068332 (E_RNA) where: Base-Base interactions energy: -423.870 where: short stacking energy: -151.640 Base-Backbone interact. energy: -0.493 local terms energy: -145.763639 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -41.750 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -574.598894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.598894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.114241 (E_RNA) where: Base-Base interactions energy: -416.442 where: short stacking energy: -161.238 Base-Backbone interact. energy: -0.024 local terms energy: -158.648859 where: bonds (distance) C4'-P energy: -30.820 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -48.668 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: 5 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -548.143056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.143056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.030722 (E_RNA) where: Base-Base interactions energy: -406.633 where: short stacking energy: -146.968 Base-Backbone interact. energy: 0.116 local terms energy: -142.514588 where: bonds (distance) C4'-P energy: -31.638 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -25.478 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -38.061 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: 5, replica: 4 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -557.813608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.813608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.155721 (E_RNA) where: Base-Base interactions energy: -417.917 where: short stacking energy: -154.297 Base-Backbone interact. energy: 0.207 local terms energy: -141.445934 where: bonds (distance) C4'-P energy: -28.084 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -28.485 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -40.834 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -559.344476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.344476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.607491 (E_RNA) where: Base-Base interactions energy: -414.638 where: short stacking energy: -152.356 Base-Backbone interact. energy: -0.280 local terms energy: -144.689482 where: bonds (distance) C4'-P energy: -30.206 bonds (distance) P-C4' energy: -18.733 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -45.070 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: 6 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -519.215392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.215392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.960850 (E_RNA) where: Base-Base interactions energy: -398.358 where: short stacking energy: -139.729 Base-Backbone interact. energy: -0.564 local terms energy: -121.039312 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -15.479 flat angles C4'-P-C4' energy: -26.782 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -37.906 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -517.064092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.064092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.045312 (E_RNA) where: Base-Base interactions energy: -385.625 where: short stacking energy: -138.389 Base-Backbone interact. energy: 2.317 local terms energy: -135.737432 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -18.808 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -37.742 Dist. restrs. and SS energy: 1.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -502.040558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.040558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.268228 (E_RNA) where: Base-Base interactions energy: -374.976 where: short stacking energy: -130.866 Base-Backbone interact. energy: -1.133 local terms energy: -127.372188 where: bonds (distance) C4'-P energy: -16.804 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: -36.578 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -464.956960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.956960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.827036 (E_RNA) where: Base-Base interactions energy: -335.819 where: short stacking energy: -122.926 Base-Backbone interact. energy: -0.377 local terms energy: -132.630902 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -23.705 flat angles P-C4'-P energy: -16.557 tors. eta vs tors. theta energy: -37.571 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: 1, replica: 8 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -604.127722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.127722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.223597 (E_RNA) where: Base-Base interactions energy: -436.073 where: short stacking energy: -166.991 Base-Backbone interact. energy: -0.002 local terms energy: -168.149112 where: bonds (distance) C4'-P energy: -29.874 bonds (distance) P-C4' energy: -30.495 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -50.449 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -592.868475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.868475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.957775 (E_RNA) where: Base-Base interactions energy: -430.590 where: short stacking energy: -159.409 Base-Backbone interact. energy: -0.000 local terms energy: -162.367904 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -35.294 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -50.643 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -565.432868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.432868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.747666 (E_RNA) where: Base-Base interactions energy: -420.618 where: short stacking energy: -148.957 Base-Backbone interact. energy: 0.764 local terms energy: -145.893635 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -29.049 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -40.578 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: 4 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -566.586380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.586380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.916238 (E_RNA) where: Base-Base interactions energy: -419.751 where: short stacking energy: -154.789 Base-Backbone interact. energy: 0.681 local terms energy: -147.846072 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -43.167 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -553.768183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.768183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.369372 (E_RNA) where: Base-Base interactions energy: -405.329 where: short stacking energy: -153.657 Base-Backbone interact. energy: 0.122 local terms energy: -151.159941 where: bonds (distance) C4'-P energy: -31.960 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -25.055 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -43.095 Dist. restrs. and SS energy: 1.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.997 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -534.678417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.678417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.372163 (E_RNA) where: Base-Base interactions energy: -398.019 where: short stacking energy: -143.729 Base-Backbone interact. energy: -2.399 local terms energy: -136.954000 where: bonds (distance) C4'-P energy: -17.116 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -40.999 Dist. restrs. and SS energy: 2.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -552.848014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.848014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.154095 (E_RNA) where: Base-Base interactions energy: -407.485 where: short stacking energy: -152.827 Base-Backbone interact. energy: -0.004 local terms energy: -145.665079 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -28.737 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -47.742 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: 7 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -509.673814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.673814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.364510 (E_RNA) where: Base-Base interactions energy: -385.748 where: short stacking energy: -139.376 Base-Backbone interact. energy: 0.658 local terms energy: -125.274529 where: bonds (distance) C4'-P energy: -18.413 bonds (distance) P-C4' energy: -17.087 flat angles C4'-P-C4' energy: -33.443 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -38.139 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: 1 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -499.131003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.131003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.300195 (E_RNA) where: Base-Base interactions energy: -386.136 where: short stacking energy: -144.030 Base-Backbone interact. energy: 2.020 local terms energy: -116.183980 where: bonds (distance) C4'-P energy: -18.362 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -21.979 flat angles P-C4'-P energy: -14.954 tors. eta vs tors. theta energy: -38.433 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: 10, replica: 9 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -469.494709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.494709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.961078 (E_RNA) where: Base-Base interactions energy: -345.321 where: short stacking energy: -127.215 Base-Backbone interact. energy: -0.046 local terms energy: -127.594386 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -22.006 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -34.442 Dist. restrs. and SS energy: 3.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -597.232232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.232232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.886398 (E_RNA) where: Base-Base interactions energy: -434.656 where: short stacking energy: -166.662 Base-Backbone interact. energy: -0.009 local terms energy: -163.527624 where: bonds (distance) C4'-P energy: -27.549 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -24.530 tors. eta vs tors. theta energy: -50.017 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -591.571191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.571191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.850264 (E_RNA) where: Base-Base interactions energy: -432.837 where: short stacking energy: -166.340 Base-Backbone interact. energy: -0.001 local terms energy: -159.012383 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -48.155 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: 284 Temperature: 1.000000 Total energy: -553.422021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.422021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.376452 (E_RNA) where: Base-Base interactions energy: -414.371 where: short stacking energy: -138.774 Base-Backbone interact. energy: 0.937 local terms energy: -140.942551 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -43.525 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -553.713041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.713041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.171773 (E_RNA) where: Base-Base interactions energy: -421.393 where: short stacking energy: -157.493 Base-Backbone interact. energy: -0.509 local terms energy: -132.270273 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -13.790 tors. eta vs tors. theta energy: -39.679 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: 284 Temperature: 1.100000 Total energy: -546.673002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.673002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.151982 (E_RNA) where: Base-Base interactions energy: -408.470 where: short stacking energy: -140.451 Base-Backbone interact. energy: 0.327 local terms energy: -139.008793 where: bonds (distance) C4'-P energy: -27.997 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -38.297 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -538.782612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.782612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.332748 (E_RNA) where: Base-Base interactions energy: -410.768 where: short stacking energy: -147.089 Base-Backbone interact. energy: 8.045 local terms energy: -136.609269 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: -38.553 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -523.630161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.630161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.848151 (E_RNA) where: Base-Base interactions energy: -392.912 where: short stacking energy: -142.942 Base-Backbone interact. energy: 5.698 local terms energy: -136.634189 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -24.792 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -40.016 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: 10 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -536.736725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.736725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.940560 (E_RNA) where: Base-Base interactions energy: -406.399 where: short stacking energy: -153.493 Base-Backbone interact. energy: -0.125 local terms energy: -131.415979 where: bonds (distance) C4'-P energy: -15.972 bonds (distance) P-C4' energy: -20.447 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -48.483 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -494.345785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.345785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.603030 (E_RNA) where: Base-Base interactions energy: -366.212 where: short stacking energy: -134.038 Base-Backbone interact. energy: 0.453 local terms energy: -137.843934 where: bonds (distance) C4'-P energy: -32.091 bonds (distance) P-C4' energy: -22.205 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -17.533 tors. eta vs tors. theta energy: -38.379 Dist. restrs. and SS energy: 9.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -470.640872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.640872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.459733 (E_RNA) where: Base-Base interactions energy: -341.566 where: short stacking energy: -132.827 Base-Backbone interact. energy: -0.097 local terms energy: -132.796791 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -29.166 flat angles P-C4'-P energy: -17.464 tors. eta vs tors. theta energy: -34.801 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: 1, replica: 2 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -598.475801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.475801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.551512 (E_RNA) where: Base-Base interactions energy: -427.755 where: short stacking energy: -161.418 Base-Backbone interact. energy: -0.897 local terms energy: -169.898840 where: bonds (distance) C4'-P energy: -28.614 bonds (distance) P-C4' energy: -31.574 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -26.226 tors. eta vs tors. theta energy: -51.413 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: 285 Temperature: 0.950000 Total energy: -588.704831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.704831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.779649 (E_RNA) where: Base-Base interactions energy: -430.600 where: short stacking energy: -163.123 Base-Backbone interact. energy: -0.007 local terms energy: -158.237157 where: bonds (distance) C4'-P energy: -32.420 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -27.528 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -47.007 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -558.586876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.586876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.073402 (E_RNA) where: Base-Base interactions energy: -408.193 where: short stacking energy: -143.104 Base-Backbone interact. energy: 1.218 local terms energy: -152.097574 where: bonds (distance) C4'-P energy: -23.182 bonds (distance) P-C4' energy: -30.014 flat angles C4'-P-C4' energy: -34.626 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -43.551 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -556.171967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.171967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.987427 (E_RNA) where: Base-Base interactions energy: -413.375 where: short stacking energy: -149.890 Base-Backbone interact. energy: -1.149 local terms energy: -142.463211 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -20.130 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -26.396 tors. eta vs tors. theta energy: -39.187 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -553.615665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.615665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.232665 (E_RNA) where: Base-Base interactions energy: -414.015 where: short stacking energy: -145.107 Base-Backbone interact. energy: -2.202 local terms energy: -138.016043 where: bonds (distance) C4'-P energy: -22.166 bonds (distance) P-C4' energy: -23.519 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -37.759 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -529.719068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.719068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.216016 (E_RNA) where: Base-Base interactions energy: -401.929 where: short stacking energy: -140.348 Base-Backbone interact. energy: 0.878 local terms energy: -130.083010 where: bonds (distance) C4'-P energy: -21.497 bonds (distance) P-C4' energy: -18.795 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -39.124 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.918 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -540.224918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.224918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.827068 (E_RNA) where: Base-Base interactions energy: -400.704 where: short stacking energy: -138.912 Base-Backbone interact. energy: -0.377 local terms energy: -139.838029 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -27.688 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -41.138 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -546.516302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.516302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.114152 (E_RNA) where: Base-Base interactions energy: -413.941 where: short stacking energy: -152.606 Base-Backbone interact. energy: -0.001 local terms energy: -133.172583 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -12.853 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -14.072 tors. eta vs tors. theta energy: -46.900 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -489.001712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.001712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.004153 (E_RNA) where: Base-Base interactions energy: -371.682 where: short stacking energy: -120.273 Base-Backbone interact. energy: 5.444 local terms energy: -124.766212 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -20.784 flat angles C4'-P-C4' energy: -28.339 flat angles P-C4'-P energy: -16.757 tors. eta vs tors. theta energy: -37.722 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: 10, replica: 9 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -470.150788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.150788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.334541 (E_RNA) where: Base-Base interactions energy: -345.076 where: short stacking energy: -124.047 Base-Backbone interact. energy: -0.278 local terms energy: -127.980601 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -13.171 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -17.887 tors. eta vs tors. theta energy: -36.978 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: 8 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -593.596896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.596896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.681642 (E_RNA) where: Base-Base interactions energy: -439.359 where: short stacking energy: -163.516 Base-Backbone interact. energy: -0.007 local terms energy: -154.315436 where: bonds (distance) C4'-P energy: -15.069 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -34.292 flat angles P-C4'-P energy: -27.011 tors. eta vs tors. theta energy: -49.852 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -595.274104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.274104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.477706 (E_RNA) where: Base-Base interactions energy: -429.052 where: short stacking energy: -162.908 Base-Backbone interact. energy: -0.001 local terms energy: -166.424426 where: bonds (distance) C4'-P energy: -31.331 bonds (distance) P-C4' energy: -30.983 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -48.626 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -563.279694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.279694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.789095 (E_RNA) where: Base-Base interactions energy: -425.336 where: short stacking energy: -151.388 Base-Backbone interact. energy: -0.700 local terms energy: -137.753208 where: bonds (distance) C4'-P energy: -28.062 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -15.598 tors. eta vs tors. theta energy: -38.488 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: 286 Temperature: 1.050000 Total energy: -562.026231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.026231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.674155 (E_RNA) where: Base-Base interactions energy: -409.882 where: short stacking energy: -147.596 Base-Backbone interact. energy: -2.067 local terms energy: -150.724849 where: bonds (distance) C4'-P energy: -24.506 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -33.293 flat angles P-C4'-P energy: -25.342 tors. eta vs tors. theta energy: -40.663 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: 5, replica: 7 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -537.746709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.746709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.703756 (E_RNA) where: Base-Base interactions energy: -410.574 where: short stacking energy: -147.676 Base-Backbone interact. energy: 3.841 local terms energy: -132.570288 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -24.891 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -40.189 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -545.984853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.984853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.441865 (E_RNA) where: Base-Base interactions energy: -412.308 where: short stacking energy: -152.620 Base-Backbone interact. energy: -0.448 local terms energy: -133.686327 where: bonds (distance) C4'-P energy: -17.733 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -39.368 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -554.282502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.282502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.742022 (E_RNA) where: Base-Base interactions energy: -408.634 where: short stacking energy: -155.243 Base-Backbone interact. energy: -0.003 local terms energy: -146.104720 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -23.289 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -49.317 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: 5 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -522.908162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.908162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.658189 (E_RNA) where: Base-Base interactions energy: -390.016 where: short stacking energy: -141.574 Base-Backbone interact. energy: 2.735 local terms energy: -136.377917 where: bonds (distance) C4'-P energy: -22.713 bonds (distance) P-C4' energy: -32.148 flat angles C4'-P-C4' energy: -24.038 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: -40.946 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -499.595853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.595853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.232853 (E_RNA) where: Base-Base interactions energy: -375.194 where: short stacking energy: -131.696 Base-Backbone interact. energy: -0.102 local terms energy: -124.937169 where: bonds (distance) C4'-P energy: -17.390 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -31.087 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -473.564080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.564080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.981496 (E_RNA) where: Base-Base interactions energy: -345.420 where: short stacking energy: -125.273 Base-Backbone interact. energy: -0.351 local terms energy: -133.210853 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -36.352 Dist. restrs. and SS energy: 5.417 (S_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: 287 Temperature: 0.900000 Total energy: -600.618631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.618631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.769910 (E_RNA) where: Base-Base interactions energy: -436.487 where: short stacking energy: -166.917 Base-Backbone interact. energy: -0.478 local terms energy: -164.238258 where: bonds (distance) C4'-P energy: -26.030 bonds (distance) P-C4' energy: -33.522 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -50.065 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -597.170242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.170242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.302319 (E_RNA) where: Base-Base interactions energy: -433.195 where: short stacking energy: -166.517 Base-Backbone interact. energy: -0.001 local terms energy: -164.106660 where: bonds (distance) C4'-P energy: -30.978 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -50.583 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: 6 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -561.584997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.584997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.310102 (E_RNA) where: Base-Base interactions energy: -411.840 where: short stacking energy: -145.733 Base-Backbone interact. energy: -1.644 local terms energy: -148.826334 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -41.072 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: 4, replica: 4 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -553.142739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.142739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.608315 (E_RNA) where: Base-Base interactions energy: -410.787 where: short stacking energy: -143.441 Base-Backbone interact. energy: -0.908 local terms energy: -141.912759 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -26.780 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -40.823 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -525.938032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.938032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.995422 (E_RNA) where: Base-Base interactions energy: -395.088 where: short stacking energy: -142.919 Base-Backbone interact. energy: -0.240 local terms energy: -131.667472 where: bonds (distance) C4'-P energy: -28.373 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -22.556 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -34.543 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -565.394635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.394635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.971770 (E_RNA) where: Base-Base interactions energy: -417.221 where: short stacking energy: -155.962 Base-Backbone interact. energy: -0.000 local terms energy: -148.749993 where: bonds (distance) C4'-P energy: -12.313 bonds (distance) P-C4' energy: -31.631 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -51.213 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -524.855876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.855876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.382837 (E_RNA) where: Base-Base interactions energy: -389.676 where: short stacking energy: -143.795 Base-Backbone interact. energy: -0.257 local terms energy: -135.450064 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -22.286 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -39.870 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -529.208971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.208971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.887596 (E_RNA) where: Base-Base interactions energy: -386.017 where: short stacking energy: -133.067 Base-Backbone interact. energy: -0.423 local terms energy: -143.447887 where: bonds (distance) C4'-P energy: -28.726 bonds (distance) P-C4' energy: -29.727 flat angles C4'-P-C4' energy: -28.205 flat angles P-C4'-P energy: -18.875 tors. eta vs tors. theta energy: -37.915 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -491.086771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.086771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.234621 (E_RNA) where: Base-Base interactions energy: -383.954 where: short stacking energy: -142.099 Base-Backbone interact. energy: 1.804 local terms energy: -111.084999 where: bonds (distance) C4'-P energy: -29.140 bonds (distance) P-C4' energy: -18.088 flat angles C4'-P-C4' energy: -18.195 flat angles P-C4'-P energy: -10.425 tors. eta vs tors. theta energy: -35.236 Dist. restrs. and SS energy: 2.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -463.716808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.716808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.408741 (E_RNA) where: Base-Base interactions energy: -354.371 where: short stacking energy: -128.439 Base-Backbone interact. energy: 1.672 local terms energy: -113.709574 where: bonds (distance) C4'-P energy: -17.364 bonds (distance) P-C4' energy: -17.372 flat angles C4'-P-C4' energy: -22.582 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -35.817 Dist. restrs. and SS energy: 2.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -600.097439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.097439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.232937 (E_RNA) where: Base-Base interactions energy: -441.972 where: short stacking energy: -166.111 Base-Backbone interact. energy: -0.003 local terms energy: -158.257818 where: bonds (distance) C4'-P energy: -29.596 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -33.014 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -50.435 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -591.065523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.065523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.271867 (E_RNA) where: Base-Base interactions energy: -432.877 where: short stacking energy: -165.899 Base-Backbone interact. energy: 1.588 local terms energy: -160.255683 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -29.679 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -48.656 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -565.330374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.330374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.619903 (E_RNA) where: Base-Base interactions energy: -418.316 where: short stacking energy: -149.569 Base-Backbone interact. energy: 2.750 local terms energy: -150.054234 where: bonds (distance) C4'-P energy: -20.275 bonds (distance) P-C4' energy: -31.402 flat angles C4'-P-C4' energy: -33.985 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -40.286 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -566.487561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.487561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.606361 (E_RNA) where: Base-Base interactions energy: -417.313 where: short stacking energy: -146.191 Base-Backbone interact. energy: 0.098 local terms energy: -149.391272 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -33.830 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -40.791 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -566.654187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.654187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.784241 (E_RNA) where: Base-Base interactions energy: -426.991 where: short stacking energy: -158.114 Base-Backbone interact. energy: -0.323 local terms energy: -139.470763 where: bonds (distance) C4'-P energy: -22.763 bonds (distance) P-C4' energy: -12.729 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -49.512 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: 6, replica: 7 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -520.557113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.557113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.204377 (E_RNA) where: Base-Base interactions energy: -386.323 where: short stacking energy: -137.359 Base-Backbone interact. energy: 3.222 local terms energy: -138.218221 where: bonds (distance) C4'-P energy: -19.646 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -40.687 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -533.531329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.531329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.747212 (E_RNA) where: Base-Base interactions energy: -394.548 where: short stacking energy: -145.032 Base-Backbone interact. energy: 3.162 local terms energy: -143.360797 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -30.113 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -39.323 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: 8, replica: 3 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -509.427178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.427178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.343034 (E_RNA) where: Base-Base interactions energy: -376.545 where: short stacking energy: -135.114 Base-Backbone interact. energy: 1.302 local terms energy: -135.100046 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -14.661 tors. eta vs tors. theta energy: -36.604 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -484.406133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.406133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.255117 (E_RNA) where: Base-Base interactions energy: -373.547 where: short stacking energy: -132.263 Base-Backbone interact. energy: -0.092 local terms energy: -113.616649 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -14.808 flat angles C4'-P-C4' energy: -25.427 flat angles P-C4'-P energy: -15.349 tors. eta vs tors. theta energy: -36.865 Dist. restrs. and SS energy: 2.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -455.118711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.118711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.297696 (E_RNA) where: Base-Base interactions energy: -351.165 where: short stacking energy: -124.800 Base-Backbone interact. energy: 0.575 local terms energy: -111.707829 where: bonds (distance) C4'-P energy: -18.803 bonds (distance) P-C4' energy: -17.555 flat angles C4'-P-C4' energy: -27.362 flat angles P-C4'-P energy: -16.109 tors. eta vs tors. theta energy: -31.880 Dist. restrs. and SS energy: 7.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -597.309291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.309291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.533178 (E_RNA) where: Base-Base interactions energy: -438.017 where: short stacking energy: -163.274 Base-Backbone interact. energy: -0.002 local terms energy: -159.514233 where: bonds (distance) C4'-P energy: -30.748 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -28.636 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -49.649 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: 8 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -593.317385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.317385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.517058 (E_RNA) where: Base-Base interactions energy: -430.700 where: short stacking energy: -163.296 Base-Backbone interact. energy: -0.001 local terms energy: -163.705133 where: bonds (distance) C4'-P energy: -27.925 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -34.477 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -51.709 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.889 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -558.048684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.048684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.598631 (E_RNA) where: Base-Base interactions energy: -415.488 where: short stacking energy: -150.992 Base-Backbone interact. energy: 1.890 local terms energy: -145.000439 where: bonds (distance) C4'-P energy: -18.902 bonds (distance) P-C4' energy: -32.950 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -42.399 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -582.023798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.023798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.484675 (E_RNA) where: Base-Base interactions energy: -435.526 where: short stacking energy: -164.655 Base-Backbone interact. energy: -0.000 local terms energy: -146.958156 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -22.077 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -47.049 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -548.871614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.871614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.469459 (E_RNA) where: Base-Base interactions energy: -404.941 where: short stacking energy: -146.379 Base-Backbone interact. energy: -0.173 local terms energy: -144.356007 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -24.840 flat angles C4'-P-C4' energy: -33.689 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -41.027 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -533.474374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.474374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.127207 (E_RNA) where: Base-Base interactions energy: -390.188 where: short stacking energy: -138.840 Base-Backbone interact. energy: -0.637 local terms energy: -143.510871 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -28.682 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -42.580 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -530.467591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.467591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.479262 (E_RNA) where: Base-Base interactions energy: -399.934 where: short stacking energy: -142.011 Base-Backbone interact. energy: -0.519 local terms energy: -131.025313 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -38.454 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: 3 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -507.393259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.393259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.428968 (E_RNA) where: Base-Base interactions energy: -367.024 where: short stacking energy: -124.324 Base-Backbone interact. energy: 1.212 local terms energy: -142.616891 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -27.168 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -38.822 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -490.019200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.019200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.077840 (E_RNA) where: Base-Base interactions energy: -360.760 where: short stacking energy: -126.499 Base-Backbone interact. energy: -0.302 local terms energy: -130.015790 where: bonds (distance) C4'-P energy: -18.567 bonds (distance) P-C4' energy: -26.770 flat angles C4'-P-C4' energy: -23.755 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -37.796 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: 10, replica: 9 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -475.692277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.692277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.926174 (E_RNA) where: Base-Base interactions energy: -336.344 where: short stacking energy: -117.959 Base-Backbone interact. energy: -1.321 local terms energy: -140.306580 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -30.051 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -15.763 tors. eta vs tors. theta energy: -35.775 Dist. restrs. and SS energy: 2.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -596.171923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.171923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.476943 (E_RNA) where: Base-Base interactions energy: -433.563 where: short stacking energy: -166.169 Base-Backbone interact. energy: -0.110 local terms energy: -162.803337 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -51.585 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -589.795281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.795281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.924634 (E_RNA) where: Base-Base interactions energy: -431.045 where: short stacking energy: -159.692 Base-Backbone interact. energy: -0.000 local terms energy: -158.878896 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -50.340 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: 10 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -587.071173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.071173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.222982 (E_RNA) where: Base-Base interactions energy: -428.551 where: short stacking energy: -165.998 Base-Backbone interact. energy: -0.000 local terms energy: -158.671128 where: bonds (distance) C4'-P energy: -20.673 bonds (distance) P-C4' energy: -30.654 flat angles C4'-P-C4' energy: -34.687 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -48.599 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: 4 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -547.033946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.033946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.543703 (E_RNA) where: Base-Base interactions energy: -407.209 where: short stacking energy: -148.642 Base-Backbone interact. energy: 1.702 local terms energy: -142.035814 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -33.237 flat angles C4'-P-C4' energy: -26.594 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -38.777 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: 1 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -547.854518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.854518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.580497 (E_RNA) where: Base-Base interactions energy: -402.688 where: short stacking energy: -143.002 Base-Backbone interact. energy: -1.319 local terms energy: -144.573011 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -37.675 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -527.498702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.498702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.057396 (E_RNA) where: Base-Base interactions energy: -387.917 where: short stacking energy: -132.449 Base-Backbone interact. energy: 2.306 local terms energy: -142.446594 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -33.568 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -38.514 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -528.157889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.157889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.700422 (E_RNA) where: Base-Base interactions energy: -397.047 where: short stacking energy: -144.171 Base-Backbone interact. energy: 2.162 local terms energy: -133.815909 where: bonds (distance) C4'-P energy: -23.289 bonds (distance) P-C4' energy: -18.324 flat angles C4'-P-C4' energy: -26.628 flat angles P-C4'-P energy: -26.111 tors. eta vs tors. theta energy: -39.464 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: 7 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -499.789967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.789967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.501651 (E_RNA) where: Base-Base interactions energy: -375.427 where: short stacking energy: -139.570 Base-Backbone interact. energy: 0.425 local terms energy: -129.942817 where: bonds (distance) C4'-P energy: -16.334 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -17.190 tors. eta vs tors. theta energy: -39.087 Dist. restrs. and SS energy: 4.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -500.402126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.402126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.957107 (E_RNA) where: Base-Base interactions energy: -384.621 where: short stacking energy: -129.176 Base-Backbone interact. energy: -1.582 local terms energy: -114.753640 where: bonds (distance) C4'-P energy: -18.073 bonds (distance) P-C4' energy: -14.198 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -33.617 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: 5 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -481.580107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.580107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.491408 (E_RNA) where: Base-Base interactions energy: -360.934 where: short stacking energy: -131.871 Base-Backbone interact. energy: -0.943 local terms energy: -123.614696 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -25.165 flat angles P-C4'-P energy: -14.614 tors. eta vs tors. theta energy: -38.054 Dist. restrs. and SS energy: 3.911 (S_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: 291 Temperature: 0.900000 Total energy: -597.512912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.512912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.844865 (E_RNA) where: Base-Base interactions energy: -434.588 where: short stacking energy: -164.453 Base-Backbone interact. energy: 0.365 local terms energy: -163.622536 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -25.463 tors. eta vs tors. theta energy: -51.842 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -595.501023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.501023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.721944 (E_RNA) where: Base-Base interactions energy: -428.534 where: short stacking energy: -163.398 Base-Backbone interact. energy: -0.000 local terms energy: -167.187889 where: bonds (distance) C4'-P energy: -26.207 bonds (distance) P-C4' energy: -30.671 flat angles C4'-P-C4' energy: -34.524 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -51.570 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -582.995097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.995097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.107084 (E_RNA) where: Base-Base interactions energy: -433.411 where: short stacking energy: -166.908 Base-Backbone interact. energy: -0.001 local terms energy: -149.695519 where: bonds (distance) C4'-P energy: -21.604 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -28.595 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -50.001 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: 4 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -555.531008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.531008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.982685 (E_RNA) where: Base-Base interactions energy: -408.567 where: short stacking energy: -143.699 Base-Backbone interact. energy: -1.418 local terms energy: -145.997159 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -24.948 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -40.248 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: 1 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -545.072687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.072687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.487111 (E_RNA) where: Base-Base interactions energy: -399.738 where: short stacking energy: -140.693 Base-Backbone interact. energy: 2.708 local terms energy: -148.456785 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -31.999 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -38.141 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: 3 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -532.662931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.662931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.627903 (E_RNA) where: Base-Base interactions energy: -392.248 where: short stacking energy: -140.202 Base-Backbone interact. energy: -0.380 local terms energy: -140.999535 where: bonds (distance) C4'-P energy: -27.276 bonds (distance) P-C4' energy: -17.528 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -41.155 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: 7, replica: 6 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -534.443575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.443575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.747357 (E_RNA) where: Base-Base interactions energy: -392.881 where: short stacking energy: -133.577 Base-Backbone interact. energy: 0.115 local terms energy: -142.981519 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -32.229 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -38.954 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -502.504881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.504881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.262965 (E_RNA) where: Base-Base interactions energy: -376.755 where: short stacking energy: -139.490 Base-Backbone interact. energy: -1.160 local terms energy: -129.348113 where: bonds (distance) C4'-P energy: -20.224 bonds (distance) P-C4' energy: -22.220 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -39.023 Dist. restrs. and SS energy: 4.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -483.586007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.586007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.828323 (E_RNA) where: Base-Base interactions energy: -368.493 where: short stacking energy: -132.630 Base-Backbone interact. energy: -0.663 local terms energy: -116.672304 where: bonds (distance) C4'-P energy: -19.189 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -22.673 flat angles P-C4'-P energy: -12.786 tors. eta vs tors. theta energy: -38.701 Dist. restrs. and SS energy: 2.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -469.697696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.697696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.544149 (E_RNA) where: Base-Base interactions energy: -362.155 where: short stacking energy: -128.818 Base-Backbone interact. energy: 0.057 local terms energy: -111.446567 where: bonds (distance) C4'-P energy: -19.053 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -7.724 tors. eta vs tors. theta energy: -32.211 Dist. restrs. and SS energy: 3.846 (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: 2 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -601.002264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.002264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.372297 (E_RNA) where: Base-Base interactions energy: -435.535 where: short stacking energy: -164.435 Base-Backbone interact. energy: -0.000 local terms energy: -165.837204 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -29.067 flat angles C4'-P-C4' energy: -33.644 flat angles P-C4'-P energy: -28.266 tors. eta vs tors. theta energy: -47.806 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -587.810260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.810260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.937512 (E_RNA) where: Base-Base interactions energy: -428.976 where: short stacking energy: -157.196 Base-Backbone interact. energy: 0.753 local terms energy: -159.714040 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -49.794 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: 10 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -580.545408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.545408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.806606 (E_RNA) where: Base-Base interactions energy: -430.085 where: short stacking energy: -165.085 Base-Backbone interact. energy: -0.017 local terms energy: -150.704806 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -48.809 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: 4, replica: 4 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -555.517113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.517113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.941057 (E_RNA) where: Base-Base interactions energy: -416.417 where: short stacking energy: -152.445 Base-Backbone interact. energy: 0.213 local terms energy: -139.737382 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -40.141 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -545.724375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.724375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.618929 (E_RNA) where: Base-Base interactions energy: -411.288 where: short stacking energy: -149.285 Base-Backbone interact. energy: -1.164 local terms energy: -134.167856 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -21.419 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -42.239 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: 3 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -548.648805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.648805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.853421 (E_RNA) where: Base-Base interactions energy: -401.602 where: short stacking energy: -137.655 Base-Backbone interact. energy: -0.425 local terms energy: -146.826752 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -38.447 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: 7, replica: 9 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -501.665886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.665886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.428609 (E_RNA) where: Base-Base interactions energy: -385.738 where: short stacking energy: -132.095 Base-Backbone interact. energy: -0.326 local terms energy: -116.365063 where: bonds (distance) C4'-P energy: -15.132 bonds (distance) P-C4' energy: -19.693 flat angles C4'-P-C4' energy: -19.620 flat angles P-C4'-P energy: -26.272 tors. eta vs tors. theta energy: -35.648 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -519.858188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.858188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.449756 (E_RNA) where: Base-Base interactions energy: -383.175 where: short stacking energy: -140.409 Base-Backbone interact. energy: 0.433 local terms energy: -137.707652 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -29.771 flat angles C4'-P-C4' energy: -26.145 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -39.143 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: 9, replica: 7 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -490.286347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.286347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.652929 (E_RNA) where: Base-Base interactions energy: -374.359 where: short stacking energy: -136.649 Base-Backbone interact. energy: -1.049 local terms energy: -116.244955 where: bonds (distance) C4'-P energy: -16.409 bonds (distance) P-C4' energy: -17.826 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -14.051 tors. eta vs tors. theta energy: -38.170 Dist. restrs. and SS energy: 1.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -496.216829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.216829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.654224 (E_RNA) where: Base-Base interactions energy: -367.903 where: short stacking energy: -140.934 Base-Backbone interact. energy: -1.288 local terms energy: -131.462504 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -26.263 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: -37.276 Dist. restrs. and SS energy: 4.437 (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: 2 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -595.669809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.669809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.896782 (E_RNA) where: Base-Base interactions energy: -431.672 where: short stacking energy: -159.851 Base-Backbone interact. energy: -0.238 local terms energy: -164.482590 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -27.361 tors. eta vs tors. theta energy: -48.469 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -593.150602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.150602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.697560 (E_RNA) where: Base-Base interactions energy: -434.371 where: short stacking energy: -168.205 Base-Backbone interact. energy: -0.001 local terms energy: -159.325509 where: bonds (distance) C4'-P energy: -27.293 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -33.307 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -50.285 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -587.572690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.572690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.958887 (E_RNA) where: Base-Base interactions energy: -427.212 where: short stacking energy: -160.954 Base-Backbone interact. energy: -0.007 local terms energy: -160.739720 where: bonds (distance) C4'-P energy: -29.594 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -49.688 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -557.655925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.655925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.784623 (E_RNA) where: Base-Base interactions energy: -414.552 where: short stacking energy: -155.058 Base-Backbone interact. energy: -1.073 local terms energy: -143.159240 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -40.966 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -537.750309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.750309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.870612 (E_RNA) where: Base-Base interactions energy: -398.801 where: short stacking energy: -142.562 Base-Backbone interact. energy: 0.945 local terms energy: -141.014887 where: bonds (distance) C4'-P energy: -19.789 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -43.890 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: 6, replica: 3 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -535.728821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.728821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.513736 (E_RNA) where: Base-Base interactions energy: -392.663 where: short stacking energy: -130.485 Base-Backbone interact. energy: -0.307 local terms energy: -143.543582 where: bonds (distance) C4'-P energy: -26.270 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -38.111 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -501.724410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.724410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.494473 (E_RNA) where: Base-Base interactions energy: -371.605 where: short stacking energy: -125.967 Base-Backbone interact. energy: -0.090 local terms energy: -130.799710 where: bonds (distance) C4'-P energy: -26.042 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -23.642 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -34.445 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -508.094687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.094687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.720399 (E_RNA) where: Base-Base interactions energy: -368.214 where: short stacking energy: -134.482 Base-Backbone interact. energy: 0.769 local terms energy: -142.275432 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -34.723 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -37.606 Dist. restrs. and SS energy: 1.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -519.400405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.400405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.168161 (E_RNA) where: Base-Base interactions energy: -389.870 where: short stacking energy: -133.307 Base-Backbone interact. energy: 0.911 local terms energy: -131.209132 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -25.490 flat angles P-C4'-P energy: -14.242 tors. eta vs tors. theta energy: -37.595 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: 10, replica: 5 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -493.212182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.212182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.965614 (E_RNA) where: Base-Base interactions energy: -374.823 where: short stacking energy: -137.075 Base-Backbone interact. energy: 3.257 local terms energy: -122.399780 where: bonds (distance) C4'-P energy: -23.144 bonds (distance) P-C4' energy: -15.479 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: -38.521 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: 1, replica: 2 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -599.760462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.760462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.998472 (E_RNA) where: Base-Base interactions energy: -438.443 where: short stacking energy: -163.169 Base-Backbone interact. energy: -0.001 local terms energy: -161.555213 where: bonds (distance) C4'-P energy: -29.243 bonds (distance) P-C4' energy: -29.767 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -49.809 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -606.185086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.185086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.652725 (E_RNA) where: Base-Base interactions energy: -436.374 where: short stacking energy: -168.582 Base-Backbone interact. energy: -0.001 local terms energy: -170.277716 where: bonds (distance) C4'-P energy: -27.877 bonds (distance) P-C4' energy: -33.064 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -26.156 tors. eta vs tors. theta energy: -51.516 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: 8 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -590.075084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.075084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.264454 (E_RNA) where: Base-Base interactions energy: -423.123 where: short stacking energy: -158.312 Base-Backbone interact. energy: -0.610 local terms energy: -166.531271 where: bonds (distance) C4'-P energy: -31.911 bonds (distance) P-C4' energy: -31.201 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -50.168 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: 1 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -551.732734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.732734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.976890 (E_RNA) where: Base-Base interactions energy: -413.380 where: short stacking energy: -142.770 Base-Backbone interact. energy: -0.733 local terms energy: -137.863474 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -24.631 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -39.201 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: 294 Temperature: 1.100000 Total energy: -552.266264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.266264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.985098 (E_RNA) where: Base-Base interactions energy: -405.106 where: short stacking energy: -147.376 Base-Backbone interact. energy: -0.444 local terms energy: -147.503392 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -29.587 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -42.244 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -550.605379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.605379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.424326 (E_RNA) where: Base-Base interactions energy: -405.511 where: short stacking energy: -144.950 Base-Backbone interact. energy: -0.631 local terms energy: -145.282403 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -29.547 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -39.593 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -512.973600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.973600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.836421 (E_RNA) where: Base-Base interactions energy: -378.401 where: short stacking energy: -134.895 Base-Backbone interact. energy: -1.295 local terms energy: -134.139861 where: bonds (distance) C4'-P energy: -14.840 bonds (distance) P-C4' energy: -29.507 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -38.371 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: 8, replica: 9 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -507.568520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.568520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.997192 (E_RNA) where: Base-Base interactions energy: -379.723 where: short stacking energy: -137.906 Base-Backbone interact. energy: 1.967 local terms energy: -130.240842 where: bonds (distance) C4'-P energy: -25.889 bonds (distance) P-C4' energy: -15.374 flat angles C4'-P-C4' energy: -34.271 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: -37.225 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -503.085533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.085533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.784820 (E_RNA) where: Base-Base interactions energy: -378.888 where: short stacking energy: -141.033 Base-Backbone interact. energy: 1.103 local terms energy: -125.999627 where: bonds (distance) C4'-P energy: -20.427 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -12.981 tors. eta vs tors. theta energy: -40.833 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -481.285949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.285949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.925644 (E_RNA) where: Base-Base interactions energy: -355.550 where: short stacking energy: -129.724 Base-Backbone interact. energy: 1.780 local terms energy: -130.155657 where: bonds (distance) C4'-P energy: -21.840 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -34.413 Dist. restrs. and SS energy: 2.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -606.661791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.661791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.010828 (E_RNA) where: Base-Base interactions energy: -441.865 where: short stacking energy: -167.609 Base-Backbone interact. energy: -0.631 local terms energy: -164.515032 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -35.113 flat angles P-C4'-P energy: -25.761 tors. eta vs tors. theta energy: -48.765 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: 10 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -588.392012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.392012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.570295 (E_RNA) where: Base-Base interactions energy: -427.183 where: short stacking energy: -165.138 Base-Backbone interact. energy: -0.000 local terms energy: -161.386407 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -49.834 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: 8 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -578.506000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.506000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.982449 (E_RNA) where: Base-Base interactions energy: -420.742 where: short stacking energy: -163.074 Base-Backbone interact. energy: -0.158 local terms energy: -158.082514 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -49.981 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -544.323970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.323970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.048514 (E_RNA) where: Base-Base interactions energy: -402.651 where: short stacking energy: -141.712 Base-Backbone interact. energy: -0.505 local terms energy: -142.892553 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -26.749 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -40.421 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: 5, replica: 4 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -534.968132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.968132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.367519 (E_RNA) where: Base-Base interactions energy: -391.455 where: short stacking energy: -136.058 Base-Backbone interact. energy: -0.744 local terms energy: -144.167897 where: bonds (distance) C4'-P energy: -23.624 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -40.800 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: 6, replica: 7 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -541.150939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.150939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.066559 (E_RNA) where: Base-Base interactions energy: -401.337 where: short stacking energy: -142.697 Base-Backbone interact. energy: -0.344 local terms energy: -140.385549 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -39.281 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -530.995236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.995236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.767941 (E_RNA) where: Base-Base interactions energy: -395.934 where: short stacking energy: -146.859 Base-Backbone interact. energy: -0.621 local terms energy: -135.213164 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -22.525 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -40.101 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -520.763340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.763340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.536895 (E_RNA) where: Base-Base interactions energy: -407.775 where: short stacking energy: -145.536 Base-Backbone interact. energy: -0.399 local terms energy: -116.544493 where: bonds (distance) C4'-P energy: -13.185 bonds (distance) P-C4' energy: -20.613 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -15.115 tors. eta vs tors. theta energy: -39.341 Dist. restrs. and SS energy: 1.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.181 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -500.819812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.819812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.236393 (E_RNA) where: Base-Base interactions energy: -372.099 where: short stacking energy: -131.294 Base-Backbone interact. energy: 2.960 local terms energy: -133.097802 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -18.992 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -17.048 tors. eta vs tors. theta energy: -39.813 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: 10, replica: 5 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -466.780325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.780325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.159101 (E_RNA) where: Base-Base interactions energy: -351.739 where: short stacking energy: -120.119 Base-Backbone interact. energy: 0.524 local terms energy: -117.943495 where: bonds (distance) C4'-P energy: -8.535 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -22.974 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -36.365 Dist. restrs. and SS energy: 2.379 (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: 10 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -602.427112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.427112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.639038 (E_RNA) where: Base-Base interactions energy: -437.174 where: short stacking energy: -163.803 Base-Backbone interact. energy: -0.240 local terms energy: -165.225210 where: bonds (distance) C4'-P energy: -29.795 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -33.047 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -51.035 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -591.772619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.772619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.194559 (E_RNA) where: Base-Base interactions energy: -423.448 where: short stacking energy: -159.326 Base-Backbone interact. energy: -0.001 local terms energy: -168.746457 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -35.415 flat angles P-C4'-P energy: -27.483 tors. eta vs tors. theta energy: -51.385 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -598.287103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.287103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.382159 (E_RNA) where: Base-Base interactions energy: -435.540 where: short stacking energy: -165.300 Base-Backbone interact. energy: -0.005 local terms energy: -162.836771 where: bonds (distance) C4'-P energy: -26.958 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -34.048 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -52.272 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: 4, replica: 1 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -544.088225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.088225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.815371 (E_RNA) where: Base-Base interactions energy: -395.084 where: short stacking energy: -144.378 Base-Backbone interact. energy: -0.379 local terms energy: -149.351941 where: bonds (distance) C4'-P energy: -30.005 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -42.494 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: 5, replica: 7 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -543.478317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.478317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.672149 (E_RNA) where: Base-Base interactions energy: -402.176 where: short stacking energy: -153.001 Base-Backbone interact. energy: -0.058 local terms energy: -141.438703 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -40.893 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: 4 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -531.297509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.297509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.918295 (E_RNA) where: Base-Base interactions energy: -405.660 where: short stacking energy: -143.138 Base-Backbone interact. energy: 0.193 local terms energy: -126.451024 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -26.263 flat angles P-C4'-P energy: -12.028 tors. eta vs tors. theta energy: -35.996 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -529.513791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.513791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.137701 (E_RNA) where: Base-Base interactions energy: -387.042 where: short stacking energy: -138.709 Base-Backbone interact. energy: 1.248 local terms energy: -146.196294 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -29.807 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -37.963 Dist. restrs. and SS energy: 1.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.852 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -534.255027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.255027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.885053 (E_RNA) where: Base-Base interactions energy: -398.427 where: short stacking energy: -144.499 Base-Backbone interact. energy: 0.263 local terms energy: -137.721642 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -20.816 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -39.439 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -506.470574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.470574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.984562 (E_RNA) where: Base-Base interactions energy: -368.399 where: short stacking energy: -133.669 Base-Backbone interact. energy: -0.292 local terms energy: -140.293490 where: bonds (distance) C4'-P energy: -22.800 bonds (distance) P-C4' energy: -30.273 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -40.488 Dist. restrs. and SS energy: 2.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -467.248477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.248477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.113340 (E_RNA) where: Base-Base interactions energy: -357.361 where: short stacking energy: -130.280 Base-Backbone interact. energy: -0.060 local terms energy: -114.692061 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -15.065 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -33.644 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: 1, replica: 10 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -590.989341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.989341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.136146 (E_RNA) where: Base-Base interactions energy: -432.292 where: short stacking energy: -163.737 Base-Backbone interact. energy: -0.001 local terms energy: -158.843317 where: bonds (distance) C4'-P energy: -28.444 bonds (distance) P-C4' energy: -21.474 flat angles C4'-P-C4' energy: -32.551 flat angles P-C4'-P energy: -25.099 tors. eta vs tors. theta energy: -51.276 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -588.466235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.466235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.642992 (E_RNA) where: Base-Base interactions energy: -424.742 where: short stacking energy: -159.658 Base-Backbone interact. energy: -0.004 local terms energy: -163.897580 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -31.893 flat angles C4'-P-C4' energy: -34.676 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -48.635 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: 2 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -581.754349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.754349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.227120 (E_RNA) where: Base-Base interactions energy: -426.806 where: short stacking energy: -163.061 Base-Backbone interact. energy: -0.001 local terms energy: -155.420944 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -28.430 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -49.998 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -553.340990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.340990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.708495 (E_RNA) where: Base-Base interactions energy: -410.470 where: short stacking energy: -150.279 Base-Backbone interact. energy: 1.708 local terms energy: -144.965796 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -31.953 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -41.387 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -541.040884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.040884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.121214 (E_RNA) where: Base-Base interactions energy: -393.738 where: short stacking energy: -140.866 Base-Backbone interact. energy: -1.012 local terms energy: -147.370798 where: bonds (distance) C4'-P energy: -26.134 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -42.633 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -523.663748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.663748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.044494 (E_RNA) where: Base-Base interactions energy: -392.331 where: short stacking energy: -145.355 Base-Backbone interact. energy: -1.513 local terms energy: -131.201097 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -24.383 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -40.446 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -516.161761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.161761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.560140 (E_RNA) where: Base-Base interactions energy: -378.923 where: short stacking energy: -134.261 Base-Backbone interact. energy: -0.376 local terms energy: -139.260318 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -16.998 tors. eta vs tors. theta energy: -40.665 Dist. restrs. and SS energy: 2.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -504.851703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.851703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.226814 (E_RNA) where: Base-Base interactions energy: -377.326 where: short stacking energy: -131.269 Base-Backbone interact. energy: -0.844 local terms energy: -131.057365 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -25.293 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -38.770 Dist. restrs. and SS energy: 4.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -491.709006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.709006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.939077 (E_RNA) where: Base-Base interactions energy: -363.933 where: short stacking energy: -127.290 Base-Backbone interact. energy: 1.879 local terms energy: -130.884400 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -25.646 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -33.336 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -465.395537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.395537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.533838 (E_RNA) where: Base-Base interactions energy: -349.332 where: short stacking energy: -122.994 Base-Backbone interact. energy: 1.429 local terms energy: -119.631178 where: bonds (distance) C4'-P energy: -19.169 bonds (distance) P-C4' energy: -18.958 flat angles C4'-P-C4' energy: -27.249 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -35.169 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: 1, replica: 10 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -590.234701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.234701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.358186 (E_RNA) where: Base-Base interactions energy: -429.811 where: short stacking energy: -162.897 Base-Backbone interact. energy: -0.044 local terms energy: -160.503372 where: bonds (distance) C4'-P energy: -31.917 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -47.543 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -599.701106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.701106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.211133 (E_RNA) where: Base-Base interactions energy: -431.163 where: short stacking energy: -167.807 Base-Backbone interact. energy: -0.003 local terms energy: -169.045312 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -31.067 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -26.510 tors. eta vs tors. theta energy: -52.513 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: 2 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -588.673597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.673597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.934250 (E_RNA) where: Base-Base interactions energy: -432.366 where: short stacking energy: -160.203 Base-Backbone interact. energy: -0.001 local terms energy: -156.567280 where: bonds (distance) C4'-P energy: -29.364 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -50.524 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: 4, replica: 7 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -547.741674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.741674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.641246 (E_RNA) where: Base-Base interactions energy: -407.074 where: short stacking energy: -145.534 Base-Backbone interact. energy: 2.429 local terms energy: -144.418050 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -23.549 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -43.350 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -529.035670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.035670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.636516 (E_RNA) where: Base-Base interactions energy: -394.929 where: short stacking energy: -139.059 Base-Backbone interact. energy: -0.978 local terms energy: -136.729565 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -23.344 flat angles C4'-P-C4' energy: -25.715 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -40.517 Dist. restrs. and SS energy: 3.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -530.153504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.153504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.776871 (E_RNA) where: Base-Base interactions energy: -387.724 where: short stacking energy: -136.091 Base-Backbone interact. energy: -0.469 local terms energy: -143.870286 where: bonds (distance) C4'-P energy: -21.716 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -40.512 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.286 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -506.286512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.286512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.651658 (E_RNA) where: Base-Base interactions energy: -373.209 where: short stacking energy: -133.098 Base-Backbone interact. energy: 1.490 local terms energy: -136.932708 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -39.677 Dist. restrs. and SS energy: 2.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -526.751779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.751779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.775107 (E_RNA) where: Base-Base interactions energy: -389.153 where: short stacking energy: -142.068 Base-Backbone interact. energy: -0.102 local terms energy: -138.519886 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -33.851 flat angles P-C4'-P energy: -16.039 tors. eta vs tors. theta energy: -38.734 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -469.934400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.934400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.173834 (E_RNA) where: Base-Base interactions energy: -355.770 where: short stacking energy: -112.321 Base-Backbone interact. energy: -0.131 local terms energy: -116.272472 where: bonds (distance) C4'-P energy: -12.053 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -31.448 Dist. restrs. and SS energy: 2.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -491.005679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.005679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.034735 (E_RNA) where: Base-Base interactions energy: -373.685 where: short stacking energy: -131.457 Base-Backbone interact. energy: 2.609 local terms energy: -120.958746 where: bonds (distance) C4'-P energy: -20.088 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -23.044 flat angles P-C4'-P energy: -15.535 tors. eta vs tors. theta energy: -37.269 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -593.289054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.289054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.536606 (E_RNA) where: Base-Base interactions energy: -433.244 where: short stacking energy: -159.642 Base-Backbone interact. energy: -0.001 local terms energy: -160.292016 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -27.697 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -50.055 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: 8 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -599.906994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.906994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.091244 (E_RNA) where: Base-Base interactions energy: -432.201 where: short stacking energy: -163.248 Base-Backbone interact. energy: -0.002 local terms energy: -167.888713 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -29.951 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: -51.868 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: 2 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -596.631658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.631658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.847777 (E_RNA) where: Base-Base interactions energy: -426.301 where: short stacking energy: -160.021 Base-Backbone interact. energy: -0.156 local terms energy: -170.390795 where: bonds (distance) C4'-P energy: -28.830 bonds (distance) P-C4' energy: -31.520 flat angles C4'-P-C4' energy: -34.030 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -53.383 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: 1 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -558.300803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.300803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.475713 (E_RNA) where: Base-Base interactions energy: -414.742 where: short stacking energy: -150.257 Base-Backbone interact. energy: -2.256 local terms energy: -141.477842 where: bonds (distance) C4'-P energy: -16.719 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -25.910 tors. eta vs tors. theta energy: -41.967 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -537.230549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.230549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.935372 (E_RNA) where: Base-Base interactions energy: -409.063 where: short stacking energy: -147.632 Base-Backbone interact. energy: 0.387 local terms energy: -129.259091 where: bonds (distance) C4'-P energy: -20.195 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -14.425 tors. eta vs tors. theta energy: -40.632 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -533.385744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.385744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.427032 (E_RNA) where: Base-Base interactions energy: -389.862 where: short stacking energy: -133.847 Base-Backbone interact. energy: -1.106 local terms energy: -143.705549 where: bonds (distance) C4'-P energy: -25.343 bonds (distance) P-C4' energy: -28.873 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -36.680 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -529.193734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.193734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.789605 (E_RNA) where: Base-Base interactions energy: -380.690 where: short stacking energy: -133.607 Base-Backbone interact. energy: -0.214 local terms energy: -149.025029 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -27.943 tors. eta vs tors. theta energy: -40.050 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -519.560495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.560495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.749800 (E_RNA) where: Base-Base interactions energy: -393.398 where: short stacking energy: -137.451 Base-Backbone interact. energy: -1.427 local terms energy: -126.924248 where: bonds (distance) C4'-P energy: -18.625 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -24.304 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -40.556 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: 9, replica: 5 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -476.149784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.149784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.910626 (E_RNA) where: Base-Base interactions energy: -350.831 where: short stacking energy: -127.318 Base-Backbone interact. energy: 0.141 local terms energy: -128.661045 where: bonds (distance) C4'-P energy: -13.848 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -35.499 Dist. restrs. and SS energy: 1.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.440 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -477.882212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.882212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.520336 (E_RNA) where: Base-Base interactions energy: -362.034 where: short stacking energy: -124.703 Base-Backbone interact. energy: -2.719 local terms energy: -114.768085 where: bonds (distance) C4'-P energy: -24.597 bonds (distance) P-C4' energy: -17.186 flat angles C4'-P-C4' energy: -16.408 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -37.637 Dist. restrs. and SS energy: 1.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -601.584656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.584656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.973652 (E_RNA) where: Base-Base interactions energy: -430.543 where: short stacking energy: -165.582 Base-Backbone interact. energy: -0.000 local terms energy: -172.223818 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -30.492 flat angles C4'-P-C4' energy: -34.834 flat angles P-C4'-P energy: -25.959 tors. eta vs tors. theta energy: -52.113 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.794 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -592.070239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.070239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.216096 (E_RNA) where: Base-Base interactions energy: -433.501 where: short stacking energy: -163.598 Base-Backbone interact. energy: -0.001 local terms energy: -158.713621 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: -46.625 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: 300 Temperature: 1.000000 Total energy: -593.101339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.101339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.275845 (E_RNA) where: Base-Base interactions energy: -424.731 where: short stacking energy: -156.970 Base-Backbone interact. energy: -0.001 local terms energy: -169.833361 where: bonds (distance) C4'-P energy: -32.064 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -29.653 flat angles P-C4'-P energy: -28.485 tors. eta vs tors. theta energy: -50.412 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.289 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -551.520543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.520543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.377617 (E_RNA) where: Base-Base interactions energy: -401.731 where: short stacking energy: -145.104 Base-Backbone interact. energy: -0.746 local terms energy: -149.900594 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -24.968 tors. eta vs tors. theta energy: -42.541 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -527.045302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.045302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.530453 (E_RNA) where: Base-Base interactions energy: -384.380 where: short stacking energy: -144.530 Base-Backbone interact. energy: -0.991 local terms energy: -142.204638 where: bonds (distance) C4'-P energy: -29.354 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -38.986 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -534.310641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.310641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.536394 (E_RNA) where: Base-Base interactions energy: -399.518 where: short stacking energy: -144.576 Base-Backbone interact. energy: 3.052 local terms energy: -138.376159 where: bonds (distance) C4'-P energy: -29.423 bonds (distance) P-C4' energy: -22.319 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -15.640 tors. eta vs tors. theta energy: -38.727 Dist. restrs. and SS energy: 0.226 (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: 6 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -522.216476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.216476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.013036 (E_RNA) where: Base-Base interactions energy: -384.649 where: short stacking energy: -141.533 Base-Backbone interact. energy: -0.178 local terms energy: -139.186332 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -41.373 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: 8, replica: 4 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -523.644434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.644434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.821566 (E_RNA) where: Base-Base interactions energy: -392.337 where: short stacking energy: -142.401 Base-Backbone interact. energy: 0.316 local terms energy: -132.890589 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -16.908 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -43.852 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -504.956920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.956920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.009625 (E_RNA) where: Base-Base interactions energy: -372.681 where: short stacking energy: -129.563 Base-Backbone interact. energy: 0.894 local terms energy: -134.223091 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -18.256 tors. eta vs tors. theta energy: -38.074 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -506.089526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.089526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.736019 (E_RNA) where: Base-Base interactions energy: -361.348 where: short stacking energy: -132.069 Base-Backbone interact. energy: 1.275 local terms energy: -147.928364 where: bonds (distance) C4'-P energy: -32.066 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -38.892 Dist. restrs. and SS energy: 1.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -596.105941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.105941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.479398 (E_RNA) where: Base-Base interactions energy: -436.536 where: short stacking energy: -169.541 Base-Backbone interact. energy: -0.002 local terms energy: -159.941531 where: bonds (distance) C4'-P energy: -31.568 bonds (distance) P-C4' energy: -19.556 flat angles C4'-P-C4' energy: -34.798 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -50.075 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -589.900644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.900644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.061365 (E_RNA) where: Base-Base interactions energy: -439.054 where: short stacking energy: -167.291 Base-Backbone interact. energy: -0.000 local terms energy: -151.006447 where: bonds (distance) C4'-P energy: -29.583 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -48.405 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -575.224239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.224239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.605671 (E_RNA) where: Base-Base interactions energy: -417.001 where: short stacking energy: -155.791 Base-Backbone interact. energy: -0.042 local terms energy: -158.563361 where: bonds (distance) C4'-P energy: -25.392 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -25.722 tors. eta vs tors. theta energy: -47.989 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -547.987013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.987013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.988588 (E_RNA) where: Base-Base interactions energy: -400.728 where: short stacking energy: -149.694 Base-Backbone interact. energy: -1.029 local terms energy: -147.231308 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -43.635 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -531.528045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.528045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.828930 (E_RNA) where: Base-Base interactions energy: -401.779 where: short stacking energy: -138.360 Base-Backbone interact. energy: -0.191 local terms energy: -130.858659 where: bonds (distance) C4'-P energy: -25.985 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -23.169 flat angles P-C4'-P energy: -16.639 tors. eta vs tors. theta energy: -37.589 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -523.649722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.649722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.716519 (E_RNA) where: Base-Base interactions energy: -397.520 where: short stacking energy: -145.055 Base-Backbone interact. energy: 0.464 local terms energy: -128.417530 where: bonds (distance) C4'-P energy: -19.098 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -16.799 tors. eta vs tors. theta energy: -38.866 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.758 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -524.703255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.703255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.360931 (E_RNA) where: Base-Base interactions energy: -386.395 where: short stacking energy: -140.535 Base-Backbone interact. energy: -0.221 local terms energy: -138.744759 where: bonds (distance) C4'-P energy: -29.024 bonds (distance) P-C4' energy: -20.170 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -38.313 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -522.719804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.719804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.378896 (E_RNA) where: Base-Base interactions energy: -389.807 where: short stacking energy: -135.504 Base-Backbone interact. energy: -1.017 local terms energy: -133.554888 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -30.861 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -14.672 tors. eta vs tors. theta energy: -40.610 Dist. restrs. and SS energy: 1.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -508.974129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.974129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.760398 (E_RNA) where: Base-Base interactions energy: -384.477 where: short stacking energy: -136.183 Base-Backbone interact. energy: -0.028 local terms energy: -125.254752 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -23.763 flat angles P-C4'-P energy: -14.680 tors. eta vs tors. theta energy: -38.621 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -478.338780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.338780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.064425 (E_RNA) where: Base-Base interactions energy: -367.285 where: short stacking energy: -130.046 Base-Backbone interact. energy: 5.043 local terms energy: -117.822424 where: bonds (distance) C4'-P energy: -17.918 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -14.371 tors. eta vs tors. theta energy: -35.563 Dist. restrs. and SS energy: 1.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -600.708440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.708440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.853223 (E_RNA) where: Base-Base interactions energy: -445.476 where: short stacking energy: -168.352 Base-Backbone interact. energy: -0.002 local terms energy: -155.375489 where: bonds (distance) C4'-P energy: -20.886 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -27.422 tors. eta vs tors. theta energy: -49.773 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: 8 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -597.132935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.132935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.412826 (E_RNA) where: Base-Base interactions energy: -434.541 where: short stacking energy: -162.105 Base-Backbone interact. energy: -0.002 local terms energy: -162.870289 where: bonds (distance) C4'-P energy: -29.614 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -27.314 tors. eta vs tors. theta energy: -51.971 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: 302 Temperature: 1.000000 Total energy: -581.870957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.870957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.245449 (E_RNA) where: Base-Base interactions energy: -421.239 where: short stacking energy: -155.745 Base-Backbone interact. energy: -0.006 local terms energy: -161.001076 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -32.966 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -50.315 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -552.193284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.193284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.672393 (E_RNA) where: Base-Base interactions energy: -400.382 where: short stacking energy: -155.511 Base-Backbone interact. energy: 1.248 local terms energy: -153.538820 where: bonds (distance) C4'-P energy: -26.105 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -32.882 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -43.068 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: 6 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -547.028541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.028541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.664260 (E_RNA) where: Base-Base interactions energy: -401.244 where: short stacking energy: -146.060 Base-Backbone interact. energy: 1.712 local terms energy: -148.271896 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -30.977 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -39.361 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -523.885315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.885315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.850702 (E_RNA) where: Base-Base interactions energy: -401.193 where: short stacking energy: -143.700 Base-Backbone interact. energy: 0.317 local terms energy: -128.516948 where: bonds (distance) C4'-P energy: -25.731 bonds (distance) P-C4' energy: -21.261 flat angles C4'-P-C4' energy: -26.450 flat angles P-C4'-P energy: -17.253 tors. eta vs tors. theta energy: -37.822 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.543 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -507.191124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.191124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.224771 (E_RNA) where: Base-Base interactions energy: -380.564 where: short stacking energy: -136.613 Base-Backbone interact. energy: 0.247 local terms energy: -129.908271 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -31.072 flat angles C4'-P-C4' energy: -23.488 flat angles P-C4'-P energy: -15.733 tors. eta vs tors. theta energy: -35.885 Dist. restrs. and SS energy: 3.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -522.629121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.629121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.468187 (E_RNA) where: Base-Base interactions energy: -387.872 where: short stacking energy: -140.755 Base-Backbone interact. energy: -0.045 local terms energy: -135.551233 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -18.158 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -43.148 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: 9, replica: 4 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -508.368015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.368015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.626044 (E_RNA) where: Base-Base interactions energy: -396.442 where: short stacking energy: -143.756 Base-Backbone interact. energy: -0.233 local terms energy: -111.950648 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -11.609 flat angles C4'-P-C4' energy: -22.456 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -36.240 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -486.867924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.867924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.511019 (E_RNA) where: Base-Base interactions energy: -373.571 where: short stacking energy: -141.351 Base-Backbone interact. energy: -0.147 local terms energy: -116.793111 where: bonds (distance) C4'-P energy: -17.346 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -11.664 tors. eta vs tors. theta energy: -34.473 Dist. restrs. and SS energy: 3.643 (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: 10 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -593.303260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.303260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.456237 (E_RNA) where: Base-Base interactions energy: -427.104 where: short stacking energy: -160.289 Base-Backbone interact. energy: -0.004 local terms energy: -166.447401 where: bonds (distance) C4'-P energy: -30.243 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -50.536 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -579.817501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.817501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.160368 (E_RNA) where: Base-Base interactions energy: -427.010 where: short stacking energy: -161.220 Base-Backbone interact. energy: -0.127 local terms energy: -153.023353 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -29.324 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -47.535 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -587.514077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.514077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.918539 (E_RNA) where: Base-Base interactions energy: -428.146 where: short stacking energy: -165.126 Base-Backbone interact. energy: -0.000 local terms energy: -159.771878 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -26.542 tors. eta vs tors. theta energy: -48.571 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -549.689420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.689420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.132224 (E_RNA) where: Base-Base interactions energy: -411.216 where: short stacking energy: -152.405 Base-Backbone interact. energy: 0.551 local terms energy: -140.467358 where: bonds (distance) C4'-P energy: -26.552 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -38.668 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: 5, replica: 1 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -545.828175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.828175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.176016 (E_RNA) where: Base-Base interactions energy: -413.655 where: short stacking energy: -153.037 Base-Backbone interact. energy: 1.901 local terms energy: -134.421471 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -18.473 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -41.838 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -524.482276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.482276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.178292 (E_RNA) where: Base-Base interactions energy: -384.208 where: short stacking energy: -141.007 Base-Backbone interact. energy: 1.231 local terms energy: -143.200997 where: bonds (distance) C4'-P energy: -27.561 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -40.456 Dist. restrs. and SS energy: 1.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -523.108399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.108399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.554185 (E_RNA) where: Base-Base interactions energy: -388.753 where: short stacking energy: -139.646 Base-Backbone interact. energy: -0.012 local terms energy: -138.603174 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -15.324 tors. eta vs tors. theta energy: -40.802 Dist. restrs. and SS energy: 2.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.815 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -512.333195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.333195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.896533 (E_RNA) where: Base-Base interactions energy: -394.815 where: short stacking energy: -135.488 Base-Backbone interact. energy: 2.510 local terms energy: -122.888780 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -11.779 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -38.411 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.297 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -508.467033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.467033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.623821 (E_RNA) where: Base-Base interactions energy: -376.350 where: short stacking energy: -121.476 Base-Backbone interact. energy: -0.863 local terms energy: -131.681204 where: bonds (distance) C4'-P energy: -19.401 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -36.306 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -468.866774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.866774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.782680 (E_RNA) where: Base-Base interactions energy: -340.630 where: short stacking energy: -119.150 Base-Backbone interact. energy: 1.980 local terms energy: -131.132723 where: bonds (distance) C4'-P energy: -21.127 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -37.093 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -603.070902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.070902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.412523 (E_RNA) where: Base-Base interactions energy: -433.328 where: short stacking energy: -161.543 Base-Backbone interact. energy: -0.000 local terms energy: -170.083715 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -33.701 flat angles C4'-P-C4' energy: -36.155 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -49.709 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: 2, replica: 2 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -583.055381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.055381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.092246 (E_RNA) where: Base-Base interactions energy: -424.773 where: short stacking energy: -155.944 Base-Backbone interact. energy: -0.033 local terms energy: -158.501791 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -48.859 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -577.143471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.143471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.297016 (E_RNA) where: Base-Base interactions energy: -419.144 where: short stacking energy: -156.114 Base-Backbone interact. energy: -0.585 local terms energy: -157.567243 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -48.884 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: 6 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -552.196397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.196397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.336513 (E_RNA) where: Base-Base interactions energy: -410.350 where: short stacking energy: -146.939 Base-Backbone interact. energy: 2.925 local terms energy: -146.278382 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -42.626 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -536.863200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.863200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.381615 (E_RNA) where: Base-Base interactions energy: -404.365 where: short stacking energy: -146.078 Base-Backbone interact. energy: -2.143 local terms energy: -130.873101 where: bonds (distance) C4'-P energy: -17.813 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -25.008 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -37.159 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -532.837173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.837173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.424487 (E_RNA) where: Base-Base interactions energy: -404.525 where: short stacking energy: -145.676 Base-Backbone interact. energy: -0.301 local terms energy: -128.787465 where: bonds (distance) C4'-P energy: -16.133 bonds (distance) P-C4' energy: -23.335 flat angles C4'-P-C4' energy: -26.382 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -41.564 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -532.673080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.673080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.618698 (E_RNA) where: Base-Base interactions energy: -399.458 where: short stacking energy: -142.886 Base-Backbone interact. energy: 2.062 local terms energy: -136.222045 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -36.924 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: 9 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -513.312815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.312815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.838186 (E_RNA) where: Base-Base interactions energy: -377.493 where: short stacking energy: -136.898 Base-Backbone interact. energy: -2.270 local terms energy: -138.793062 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -39.810 Dist. restrs. and SS energy: 4.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.717 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -506.198904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.198904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.129444 (E_RNA) where: Base-Base interactions energy: -376.074 where: short stacking energy: -133.252 Base-Backbone interact. energy: 2.475 local terms energy: -135.241578 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -21.109 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -39.175 Dist. restrs. and SS energy: 1.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.711 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -479.262928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.262928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.048856 (E_RNA) where: Base-Base interactions energy: -339.954 where: short stacking energy: -128.979 Base-Backbone interact. energy: -0.450 local terms energy: -141.644377 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -38.489 Dist. restrs. and SS energy: 2.786 (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: 10 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -604.011943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.011943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.207824 (E_RNA) where: Base-Base interactions energy: -434.122 where: short stacking energy: -166.889 Base-Backbone interact. energy: -0.003 local terms energy: -170.083298 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -33.283 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -28.633 tors. eta vs tors. theta energy: -50.593 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -585.471716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.471716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.886375 (E_RNA) where: Base-Base interactions energy: -430.951 where: short stacking energy: -161.497 Base-Backbone interact. energy: 0.342 local terms energy: -155.277642 where: bonds (distance) C4'-P energy: -27.767 bonds (distance) P-C4' energy: -30.470 flat angles C4'-P-C4' energy: -25.413 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -49.411 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -587.237277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.237277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.498506 (E_RNA) where: Base-Base interactions energy: -429.187 where: short stacking energy: -164.519 Base-Backbone interact. energy: -0.999 local terms energy: -157.312587 where: bonds (distance) C4'-P energy: -24.242 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -50.113 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: 4, replica: 6 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -559.986471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.986471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.726256 (E_RNA) where: Base-Base interactions energy: -414.967 where: short stacking energy: -155.621 Base-Backbone interact. energy: -1.478 local terms energy: -146.247727 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -30.227 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -41.836 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.966 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -553.130067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.130067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.533056 (E_RNA) where: Base-Base interactions energy: -409.021 where: short stacking energy: -147.021 Base-Backbone interact. energy: -0.224 local terms energy: -144.287806 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -40.565 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: 1 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -537.728801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.728801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.283952 (E_RNA) where: Base-Base interactions energy: -411.184 where: short stacking energy: -152.928 Base-Backbone interact. energy: 0.060 local terms energy: -127.160049 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -23.668 flat angles P-C4'-P energy: -17.490 tors. eta vs tors. theta energy: -39.882 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -518.834834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.834834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.669795 (E_RNA) where: Base-Base interactions energy: -390.334 where: short stacking energy: -143.218 Base-Backbone interact. energy: 4.605 local terms energy: -135.401301 where: bonds (distance) C4'-P energy: -17.879 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -36.598 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.460 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -529.553869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.553869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.268720 (E_RNA) where: Base-Base interactions energy: -397.300 where: short stacking energy: -141.907 Base-Backbone interact. energy: -1.194 local terms energy: -133.557940 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -20.911 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: -39.698 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.783 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -501.691563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.691563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.780293 (E_RNA) where: Base-Base interactions energy: -377.279 where: short stacking energy: -140.324 Base-Backbone interact. energy: 0.552 local terms energy: -130.053871 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -15.692 tors. eta vs tors. theta energy: -39.204 Dist. restrs. and SS energy: 5.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -480.647770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.647770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.310894 (E_RNA) where: Base-Base interactions energy: -373.235 where: short stacking energy: -136.195 Base-Backbone interact. energy: 1.738 local terms energy: -110.813387 where: bonds (distance) C4'-P energy: -18.092 bonds (distance) P-C4' energy: -16.363 flat angles C4'-P-C4' energy: -24.476 flat angles P-C4'-P energy: -15.380 tors. eta vs tors. theta energy: -36.502 Dist. restrs. and SS energy: 1.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -591.800864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.800864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.462137 (E_RNA) where: Base-Base interactions energy: -436.201 where: short stacking energy: -164.693 Base-Backbone interact. energy: -0.239 local terms energy: -157.702536 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -25.572 tors. eta vs tors. theta energy: -51.438 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.680 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -593.102667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.102667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.605797 (E_RNA) where: Base-Base interactions energy: -432.052 where: short stacking energy: -164.167 Base-Backbone interact. energy: -0.001 local terms energy: -161.552804 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -35.690 flat angles P-C4'-P energy: -27.090 tors. eta vs tors. theta energy: -49.974 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -580.595380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.595380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.725286 (E_RNA) where: Base-Base interactions energy: -422.926 where: short stacking energy: -155.570 Base-Backbone interact. energy: -0.215 local terms energy: -157.583603 where: bonds (distance) C4'-P energy: -28.627 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -46.404 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: 6 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -554.784323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.784323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.794353 (E_RNA) where: Base-Base interactions energy: -419.614 where: short stacking energy: -150.669 Base-Backbone interact. energy: 0.834 local terms energy: -137.152606 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -40.751 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -540.977293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.977293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.653315 (E_RNA) where: Base-Base interactions energy: -400.429 where: short stacking energy: -140.649 Base-Backbone interact. energy: -0.518 local terms energy: -140.706623 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -23.816 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -26.731 tors. eta vs tors. theta energy: -40.164 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -527.444575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.444575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.225929 (E_RNA) where: Base-Base interactions energy: -401.859 where: short stacking energy: -143.154 Base-Backbone interact. energy: -0.121 local terms energy: -126.245855 where: bonds (distance) C4'-P energy: -17.130 bonds (distance) P-C4' energy: -22.612 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -12.096 tors. eta vs tors. theta energy: -42.506 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -527.832306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.832306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.658030 (E_RNA) where: Base-Base interactions energy: -382.973 where: short stacking energy: -132.088 Base-Backbone interact. energy: 0.093 local terms energy: -147.778761 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -30.490 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -42.282 Dist. restrs. and SS energy: 2.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -503.502940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.502940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.904770 (E_RNA) where: Base-Base interactions energy: -372.548 where: short stacking energy: -136.771 Base-Backbone interact. energy: 1.125 local terms energy: -137.590687 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -18.076 tors. eta vs tors. theta energy: -41.733 Dist. restrs. and SS energy: 4.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.109 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -501.796331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.796331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.542844 (E_RNA) where: Base-Base interactions energy: -382.275 where: short stacking energy: -139.384 Base-Backbone interact. energy: 0.534 local terms energy: -122.802063 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -19.939 flat angles C4'-P-C4' energy: -27.068 flat angles P-C4'-P energy: -17.071 tors. eta vs tors. theta energy: -37.772 Dist. restrs. and SS energy: 2.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -486.581319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.581319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.314969 (E_RNA) where: Base-Base interactions energy: -361.677 where: short stacking energy: -131.294 Base-Backbone interact. energy: -1.083 local terms energy: -128.555346 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -13.576 tors. eta vs tors. theta energy: -33.177 Dist. restrs. and SS energy: 4.734 (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: 2 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -594.308555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.308555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.512169 (E_RNA) where: Base-Base interactions energy: -435.034 where: short stacking energy: -164.384 Base-Backbone interact. energy: -0.413 local terms energy: -159.065831 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -33.462 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -51.756 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -592.136756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.136756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.281755 (E_RNA) where: Base-Base interactions energy: -432.565 where: short stacking energy: -161.082 Base-Backbone interact. energy: -0.001 local terms energy: -159.716343 where: bonds (distance) C4'-P energy: -26.365 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -34.210 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -48.954 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -580.919851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.919851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.086286 (E_RNA) where: Base-Base interactions energy: -419.894 where: short stacking energy: -158.700 Base-Backbone interact. energy: -0.001 local terms energy: -161.191465 where: bonds (distance) C4'-P energy: -29.144 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -48.048 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -555.597996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.597996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.918250 (E_RNA) where: Base-Base interactions energy: -409.732 where: short stacking energy: -151.076 Base-Backbone interact. energy: -0.190 local terms energy: -145.996341 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -19.302 tors. eta vs tors. theta energy: -41.843 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -543.143140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.143140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.366940 (E_RNA) where: Base-Base interactions energy: -413.404 where: short stacking energy: -147.583 Base-Backbone interact. energy: -0.093 local terms energy: -129.869000 where: bonds (distance) C4'-P energy: -20.460 bonds (distance) P-C4' energy: -14.659 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -43.030 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -542.737396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.737396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.456541 (E_RNA) where: Base-Base interactions energy: -392.291 where: short stacking energy: -141.661 Base-Backbone interact. energy: 0.344 local terms energy: -151.509331 where: bonds (distance) C4'-P energy: -28.865 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -42.610 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -518.556672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.556672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.196117 (E_RNA) where: Base-Base interactions energy: -383.130 where: short stacking energy: -137.830 Base-Backbone interact. energy: 1.661 local terms energy: -137.726897 where: bonds (distance) C4'-P energy: -29.306 bonds (distance) P-C4' energy: -20.948 flat angles C4'-P-C4' energy: -26.102 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -39.988 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: 8, replica: 4 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -505.805396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.805396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.340217 (E_RNA) where: Base-Base interactions energy: -370.693 where: short stacking energy: -129.988 Base-Backbone interact. energy: -1.875 local terms energy: -134.772192 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -22.998 flat angles P-C4'-P energy: -16.625 tors. eta vs tors. theta energy: -39.892 Dist. restrs. and SS energy: 1.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -503.541999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.541999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.581529 (E_RNA) where: Base-Base interactions energy: -385.321 where: short stacking energy: -135.182 Base-Backbone interact. energy: -0.108 local terms energy: -121.654067 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -22.807 flat angles C4'-P-C4' energy: -22.849 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -37.406 Dist. restrs. and SS energy: 2.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.501 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -470.346157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.346157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.021863 (E_RNA) where: Base-Base interactions energy: -345.599 where: short stacking energy: -121.671 Base-Backbone interact. energy: -0.357 local terms energy: -126.065685 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -27.793 flat angles P-C4'-P energy: -14.999 tors. eta vs tors. theta energy: -31.370 Dist. restrs. and SS energy: 1.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -606.180094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.180094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.444180 (E_RNA) where: Base-Base interactions energy: -446.076 where: short stacking energy: -170.098 Base-Backbone interact. energy: 0.216 local terms energy: -160.841154 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -26.827 tors. eta vs tors. theta energy: -50.854 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -593.462956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.462956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.683134 (E_RNA) where: Base-Base interactions energy: -431.239 where: short stacking energy: -164.066 Base-Backbone interact. energy: -0.127 local terms energy: -162.316856 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -29.848 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -49.463 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: 308 Temperature: 1.000000 Total energy: -588.110718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.110718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.368670 (E_RNA) where: Base-Base interactions energy: -431.025 where: short stacking energy: -163.589 Base-Backbone interact. energy: -0.002 local terms energy: -157.341605 where: bonds (distance) C4'-P energy: -30.452 bonds (distance) P-C4' energy: -22.945 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -49.816 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -554.942508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.942508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.330630 (E_RNA) where: Base-Base interactions energy: -410.632 where: short stacking energy: -149.088 Base-Backbone interact. energy: 1.095 local terms energy: -145.794346 where: bonds (distance) C4'-P energy: -19.172 bonds (distance) P-C4' energy: -31.256 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -40.620 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: 7 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -543.262893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.262893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.711965 (E_RNA) where: Base-Base interactions energy: -403.966 where: short stacking energy: -148.772 Base-Backbone interact. energy: -0.763 local terms energy: -138.983065 where: bonds (distance) C4'-P energy: -23.744 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -40.478 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -539.695003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.695003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.950534 (E_RNA) where: Base-Base interactions energy: -401.006 where: short stacking energy: -147.382 Base-Backbone interact. energy: 1.233 local terms energy: -140.177630 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -38.285 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -519.957490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.957490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.301308 (E_RNA) where: Base-Base interactions energy: -391.239 where: short stacking energy: -139.462 Base-Backbone interact. energy: 3.751 local terms energy: -132.813578 where: bonds (distance) C4'-P energy: -28.654 bonds (distance) P-C4' energy: -22.586 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -16.951 tors. eta vs tors. theta energy: -36.056 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -496.712533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.712533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.242952 (E_RNA) where: Base-Base interactions energy: -363.524 where: short stacking energy: -124.804 Base-Backbone interact. energy: -0.081 local terms energy: -135.637653 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -33.571 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: 9, replica: 5 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -473.812955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.812955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.930832 (E_RNA) where: Base-Base interactions energy: -348.672 where: short stacking energy: -121.589 Base-Backbone interact. energy: -0.325 local terms energy: -125.933988 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -14.243 tors. eta vs tors. theta energy: -32.484 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -485.651824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.651824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.832499 (E_RNA) where: Base-Base interactions energy: -359.074 where: short stacking energy: -123.048 Base-Backbone interact. energy: -2.519 local terms energy: -130.554232 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -21.094 flat angles C4'-P-C4' energy: -26.818 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -37.161 Dist. restrs. and SS energy: 3.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.315 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -599.355713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.355713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.332913 (E_RNA) where: Base-Base interactions energy: -437.057 where: short stacking energy: -167.242 Base-Backbone interact. energy: -0.005 local terms energy: -163.270866 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -26.394 tors. eta vs tors. theta energy: -50.153 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -592.957078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.957078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.994372 (E_RNA) where: Base-Base interactions energy: -433.942 where: short stacking energy: -161.376 Base-Backbone interact. energy: -0.042 local terms energy: -159.010565 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -25.842 tors. eta vs tors. theta energy: -48.462 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -588.467916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.467916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.601345 (E_RNA) where: Base-Base interactions energy: -427.048 where: short stacking energy: -155.569 Base-Backbone interact. energy: -0.002 local terms energy: -161.550634 where: bonds (distance) C4'-P energy: -27.446 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -27.917 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -49.739 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: 7 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -546.722510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.722510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.359679 (E_RNA) where: Base-Base interactions energy: -402.177 where: short stacking energy: -146.903 Base-Backbone interact. energy: 2.186 local terms energy: -148.368387 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -39.497 Dist. restrs. and SS energy: 1.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -540.109927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.109927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.360506 (E_RNA) where: Base-Base interactions energy: -402.725 where: short stacking energy: -140.258 Base-Backbone interact. energy: -2.228 local terms energy: -136.407371 where: bonds (distance) C4'-P energy: -26.203 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -25.521 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -39.192 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -537.750729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.750729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.554740 (E_RNA) where: Base-Base interactions energy: -409.393 where: short stacking energy: -148.867 Base-Backbone interact. energy: -0.489 local terms energy: -128.672643 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -24.819 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -39.198 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: 7, replica: 1 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -527.829483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.829483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.753404 (E_RNA) where: Base-Base interactions energy: -396.874 where: short stacking energy: -147.518 Base-Backbone interact. energy: 1.495 local terms energy: -133.374130 where: bonds (distance) C4'-P energy: -29.845 bonds (distance) P-C4' energy: -20.715 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -17.536 tors. eta vs tors. theta energy: -36.146 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: 8, replica: 5 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -481.211189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.211189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.527555 (E_RNA) where: Base-Base interactions energy: -372.787 where: short stacking energy: -126.673 Base-Backbone interact. energy: 0.695 local terms energy: -114.434923 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -15.917 flat angles P-C4'-P energy: -16.407 tors. eta vs tors. theta energy: -33.626 Dist. restrs. and SS energy: 5.316 (S_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: 309 Temperature: 1.300000 Total energy: -493.213545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.213545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.336776 (E_RNA) where: Base-Base interactions energy: -370.500 where: short stacking energy: -132.497 Base-Backbone interact. energy: 0.300 local terms energy: -124.468700 where: bonds (distance) C4'-P energy: -14.128 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -34.848 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -506.799770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.799770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.544188 (E_RNA) where: Base-Base interactions energy: -385.952 where: short stacking energy: -136.574 Base-Backbone interact. energy: -1.010 local terms energy: -121.582869 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -20.869 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -16.702 tors. eta vs tors. theta energy: -35.470 Dist. restrs. and SS energy: 1.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -594.910417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.910417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.381724 (E_RNA) where: Base-Base interactions energy: -440.410 where: short stacking energy: -168.186 Base-Backbone interact. energy: -0.001 local terms energy: -154.971010 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -28.868 tors. eta vs tors. theta energy: -49.495 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -597.445932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.445932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.925647 (E_RNA) where: Base-Base interactions energy: -432.743 where: short stacking energy: -169.865 Base-Backbone interact. energy: -0.174 local terms energy: -165.008735 where: bonds (distance) C4'-P energy: -29.979 bonds (distance) P-C4' energy: -25.658 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -51.200 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -592.851049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.851049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.150505 (E_RNA) where: Base-Base interactions energy: -426.598 where: short stacking energy: -160.253 Base-Backbone interact. energy: -0.003 local terms energy: -166.549095 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -30.438 flat angles C4'-P-C4' energy: -33.287 flat angles P-C4'-P energy: -26.575 tors. eta vs tors. theta energy: -50.527 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -539.041345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.041345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.998892 (E_RNA) where: Base-Base interactions energy: -389.850 where: short stacking energy: -140.839 Base-Backbone interact. energy: -0.619 local terms energy: -149.530116 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -41.128 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: 5, replica: 6 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -541.440978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.440978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.087304 (E_RNA) where: Base-Base interactions energy: -406.425 where: short stacking energy: -151.994 Base-Backbone interact. energy: -1.891 local terms energy: -134.771343 where: bonds (distance) C4'-P energy: -20.320 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -26.806 tors. eta vs tors. theta energy: -38.406 Dist. restrs. and SS energy: 1.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -533.498604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.498604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.701039 (E_RNA) where: Base-Base interactions energy: -400.162 where: short stacking energy: -151.720 Base-Backbone interact. energy: -0.738 local terms energy: -134.926727 where: bonds (distance) C4'-P energy: -21.294 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -40.817 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.126 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -526.467216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.467216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.756229 (E_RNA) where: Base-Base interactions energy: -393.462 where: short stacking energy: -142.454 Base-Backbone interact. energy: -0.960 local terms energy: -135.334456 where: bonds (distance) C4'-P energy: -27.747 bonds (distance) P-C4' energy: -19.371 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -37.867 Dist. restrs. and SS energy: 3.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -490.807695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.807695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.240805 (E_RNA) where: Base-Base interactions energy: -368.024 where: short stacking energy: -131.209 Base-Backbone interact. energy: 2.452 local terms energy: -126.668049 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -24.404 flat angles P-C4'-P energy: -17.855 tors. eta vs tors. theta energy: -35.605 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: 4 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -520.282325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.282325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.975501 (E_RNA) where: Base-Base interactions energy: -384.556 where: short stacking energy: -136.107 Base-Backbone interact. energy: 3.079 local terms energy: -139.497938 where: bonds (distance) C4'-P energy: -28.273 bonds (distance) P-C4' energy: -29.749 flat angles C4'-P-C4' energy: -24.840 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -37.525 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -486.822711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.822711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.845956 (E_RNA) where: Base-Base interactions energy: -365.331 where: short stacking energy: -125.500 Base-Backbone interact. energy: 0.319 local terms energy: -124.987389 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -22.217 flat angles P-C4'-P energy: -16.918 tors. eta vs tors. theta energy: -36.313 Dist. restrs. and SS energy: 3.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -599.699769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.699769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.974619 (E_RNA) where: Base-Base interactions energy: -438.350 where: short stacking energy: -165.900 Base-Backbone interact. energy: -0.002 local terms energy: -161.622894 where: bonds (distance) C4'-P energy: -23.691 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -26.106 tors. eta vs tors. theta energy: -51.224 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -591.966178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.966178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.590720 (E_RNA) where: Base-Base interactions energy: -431.265 where: short stacking energy: -166.208 Base-Backbone interact. energy: -0.574 local terms energy: -160.751174 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -50.477 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -573.101411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.101411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.441324 (E_RNA) where: Base-Base interactions energy: -417.896 where: short stacking energy: -160.808 Base-Backbone interact. energy: -0.491 local terms energy: -155.336198 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -30.503 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -49.066 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -554.138418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.138418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.677576 (E_RNA) where: Base-Base interactions energy: -407.027 where: short stacking energy: -151.635 Base-Backbone interact. energy: -0.705 local terms energy: -146.945153 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -42.476 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: 6 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -534.679711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.679711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.067657 (E_RNA) where: Base-Base interactions energy: -397.212 where: short stacking energy: -145.606 Base-Backbone interact. energy: 0.096 local terms energy: -137.951868 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -36.602 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -538.201405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.201405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.990449 (E_RNA) where: Base-Base interactions energy: -408.997 where: short stacking energy: -146.545 Base-Backbone interact. energy: -0.324 local terms energy: -129.668738 where: bonds (distance) C4'-P energy: -14.597 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -27.145 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -37.914 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -516.728641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.728641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.045131 (E_RNA) where: Base-Base interactions energy: -386.468 where: short stacking energy: -139.574 Base-Backbone interact. energy: -0.625 local terms energy: -130.952247 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -18.957 flat angles C4'-P-C4' energy: -25.363 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -36.477 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: 8, replica: 4 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -516.417760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.417760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.978505 (E_RNA) where: Base-Base interactions energy: -389.166 where: short stacking energy: -139.250 Base-Backbone interact. energy: 0.099 local terms energy: -127.911110 where: bonds (distance) C4'-P energy: -18.383 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -25.421 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -38.127 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: 9, replica: 5 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -506.552017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.552017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.141172 (E_RNA) where: Base-Base interactions energy: -368.496 where: short stacking energy: -129.180 Base-Backbone interact. energy: 2.876 local terms energy: -141.521378 where: bonds (distance) C4'-P energy: -25.173 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -39.161 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: 10, replica: 9 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -480.605579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.605579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.314386 (E_RNA) where: Base-Base interactions energy: -357.801 where: short stacking energy: -133.192 Base-Backbone interact. energy: 1.638 local terms energy: -128.205412 where: bonds (distance) C4'-P energy: -16.262 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -25.077 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -36.191 Dist. restrs. and SS energy: 3.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -601.129989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.129989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.453863 (E_RNA) where: Base-Base interactions energy: -439.734 where: short stacking energy: -169.647 Base-Backbone interact. energy: -0.000 local terms energy: -161.719036 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -51.161 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: 8 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -593.014163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.014163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.260391 (E_RNA) where: Base-Base interactions energy: -435.446 where: short stacking energy: -161.473 Base-Backbone interact. energy: -0.001 local terms energy: -158.357160 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -27.797 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -25.750 tors. eta vs tors. theta energy: -49.968 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.544 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -589.658338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.658338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.874290 (E_RNA) where: Base-Base interactions energy: -433.722 where: short stacking energy: -162.617 Base-Backbone interact. energy: -0.001 local terms energy: -156.151347 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -51.502 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: 7 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -547.599694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.599694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.326830 (E_RNA) where: Base-Base interactions energy: -407.020 where: short stacking energy: -145.166 Base-Backbone interact. energy: 0.095 local terms energy: -141.499304 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -26.827 flat angles C4'-P-C4' energy: -27.657 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -40.745 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -540.340858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.340858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.479393 (E_RNA) where: Base-Base interactions energy: -393.550 where: short stacking energy: -139.757 Base-Backbone interact. energy: -0.741 local terms energy: -146.188324 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -29.090 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -36.516 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: 6 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -532.273911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.273911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.694924 (E_RNA) where: Base-Base interactions energy: -392.589 where: short stacking energy: -140.110 Base-Backbone interact. energy: 0.005 local terms energy: -141.616123 where: bonds (distance) C4'-P energy: -28.277 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -23.224 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -39.310 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -527.399652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.399652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.653128 (E_RNA) where: Base-Base interactions energy: -400.226 where: short stacking energy: -144.862 Base-Backbone interact. energy: 0.708 local terms energy: -129.495640 where: bonds (distance) C4'-P energy: -16.992 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -16.192 tors. eta vs tors. theta energy: -41.960 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -505.131714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.131714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.201440 (E_RNA) where: Base-Base interactions energy: -387.483 where: short stacking energy: -137.094 Base-Backbone interact. energy: -0.550 local terms energy: -119.446875 where: bonds (distance) C4'-P energy: -20.373 bonds (distance) P-C4' energy: -20.945 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -12.644 tors. eta vs tors. theta energy: -37.616 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.279 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -499.605667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.605667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.375527 (E_RNA) where: Base-Base interactions energy: -369.445 where: short stacking energy: -132.023 Base-Backbone interact. energy: -1.058 local terms energy: -129.871821 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -14.910 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -38.286 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -488.846450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.846450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.498805 (E_RNA) where: Base-Base interactions energy: -381.029 where: short stacking energy: -131.192 Base-Backbone interact. energy: 2.031 local terms energy: -111.350664 where: bonds (distance) C4'-P energy: -18.963 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -20.522 flat angles P-C4'-P energy: -10.264 tors. eta vs tors. theta energy: -40.750 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.850 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -597.861787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.861787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.056870 (E_RNA) where: Base-Base interactions energy: -438.084 where: short stacking energy: -163.277 Base-Backbone interact. energy: -0.017 local terms energy: -159.955772 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -50.834 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: 2 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -586.453789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.453789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.923887 (E_RNA) where: Base-Base interactions energy: -421.428 where: short stacking energy: -164.010 Base-Backbone interact. energy: -0.575 local terms energy: -164.921371 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -35.992 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -50.563 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: 313 Temperature: 1.000000 Total energy: -585.024706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.024706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.107043 (E_RNA) where: Base-Base interactions energy: -423.580 where: short stacking energy: -158.265 Base-Backbone interact. energy: -0.128 local terms energy: -161.398453 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -30.535 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -27.378 tors. eta vs tors. theta energy: -49.844 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: 3 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -552.223597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.223597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.479239 (E_RNA) where: Base-Base interactions energy: -418.873 where: short stacking energy: -153.534 Base-Backbone interact. energy: 0.196 local terms energy: -133.802865 where: bonds (distance) C4'-P energy: -22.200 bonds (distance) P-C4' energy: -18.453 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -38.445 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -543.153850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.153850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.901402 (E_RNA) where: Base-Base interactions energy: -400.867 where: short stacking energy: -143.701 Base-Backbone interact. energy: -0.833 local terms energy: -142.201819 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -33.990 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -39.715 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -524.940729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.940729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.935146 (E_RNA) where: Base-Base interactions energy: -404.981 where: short stacking energy: -148.386 Base-Backbone interact. energy: -0.372 local terms energy: -120.582003 where: bonds (distance) C4'-P energy: -20.882 bonds (distance) P-C4' energy: -14.651 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -38.710 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -539.209009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.209009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.568557 (E_RNA) where: Base-Base interactions energy: -407.049 where: short stacking energy: -140.680 Base-Backbone interact. energy: -0.853 local terms energy: -132.638612 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -14.932 tors. eta vs tors. theta energy: -39.119 Dist. restrs. and SS energy: 0.360 (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: 5 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -500.721155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.721155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.538476 (E_RNA) where: Base-Base interactions energy: -376.079 where: short stacking energy: -136.091 Base-Backbone interact. energy: 1.142 local terms energy: -126.601464 where: bonds (distance) C4'-P energy: -17.230 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -24.435 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -36.886 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -511.797271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.797271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.330213 (E_RNA) where: Base-Base interactions energy: -385.319 where: short stacking energy: -136.714 Base-Backbone interact. energy: -0.991 local terms energy: -128.021193 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -23.706 flat angles C4'-P-C4' energy: -23.783 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -37.506 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: 10, replica: 9 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -487.447683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.447683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.439052 (E_RNA) where: Base-Base interactions energy: -363.260 where: short stacking energy: -124.296 Base-Backbone interact. energy: -1.541 local terms energy: -124.840846 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -22.132 flat angles P-C4'-P energy: -15.789 tors. eta vs tors. theta energy: -38.529 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.204 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -597.853437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.853437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.905229 (E_RNA) where: Base-Base interactions energy: -438.332 where: short stacking energy: -165.898 Base-Backbone interact. energy: -0.002 local terms energy: -159.571192 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -52.272 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: 10 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -584.841155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.841155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.103208 (E_RNA) where: Base-Base interactions energy: -421.090 where: short stacking energy: -158.358 Base-Backbone interact. energy: -0.001 local terms energy: -164.011806 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -32.250 flat angles C4'-P-C4' energy: -34.145 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -47.193 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: 314 Temperature: 1.000000 Total energy: -588.993832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.993832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.239259 (E_RNA) where: Base-Base interactions energy: -428.405 where: short stacking energy: -160.841 Base-Backbone interact. energy: -0.001 local terms energy: -160.833015 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -34.282 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -49.577 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: 3 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -560.363884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.363884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.514036 (E_RNA) where: Base-Base interactions energy: -421.776 where: short stacking energy: -142.217 Base-Backbone interact. energy: -1.784 local terms energy: -136.954257 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -37.268 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: 5, replica: 7 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -543.727030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.727030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.886219 (E_RNA) where: Base-Base interactions energy: -407.912 where: short stacking energy: -142.405 Base-Backbone interact. energy: 1.040 local terms energy: -137.014214 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -23.339 flat angles C4'-P-C4' energy: -25.664 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -40.810 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: 314 Temperature: 1.150000 Total energy: -515.185134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.185134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.384842 (E_RNA) where: Base-Base interactions energy: -377.994 where: short stacking energy: -132.141 Base-Backbone interact. energy: 0.725 local terms energy: -138.209013 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -27.314 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -37.835 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -533.347780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.347780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.872254 (E_RNA) where: Base-Base interactions energy: -409.381 where: short stacking energy: -145.587 Base-Backbone interact. energy: 0.779 local terms energy: -125.269946 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -21.109 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -37.960 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: 5 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -511.741698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.741698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.448228 (E_RNA) where: Base-Base interactions energy: -375.700 where: short stacking energy: -141.937 Base-Backbone interact. energy: -0.036 local terms energy: -137.712623 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -26.604 flat angles P-C4'-P energy: -17.421 tors. eta vs tors. theta energy: -38.100 Dist. restrs. and SS energy: 1.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -490.811504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.811504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.841256 (E_RNA) where: Base-Base interactions energy: -365.801 where: short stacking energy: -124.300 Base-Backbone interact. energy: 0.504 local terms energy: -127.984883 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -20.247 flat angles C4'-P-C4' energy: -27.258 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -37.504 Dist. restrs. and SS energy: 2.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -507.247958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.247958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.136397 (E_RNA) where: Base-Base interactions energy: -390.836 where: short stacking energy: -142.508 Base-Backbone interact. energy: 0.471 local terms energy: -117.771544 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -20.343 flat angles P-C4'-P energy: -12.104 tors. eta vs tors. theta energy: -41.014 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -598.568864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.568864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.777686 (E_RNA) where: Base-Base interactions energy: -432.477 where: short stacking energy: -164.753 Base-Backbone interact. energy: -0.001 local terms energy: -166.300132 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -29.263 flat angles C4'-P-C4' energy: -33.753 flat angles P-C4'-P energy: -30.044 tors. eta vs tors. theta energy: -48.363 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -601.542266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.542266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.671077 (E_RNA) where: Base-Base interactions energy: -432.675 where: short stacking energy: -164.357 Base-Backbone interact. energy: -0.002 local terms energy: -168.994088 where: bonds (distance) C4'-P energy: -30.238 bonds (distance) P-C4' energy: -33.559 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -49.918 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: 10 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -574.439737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.439737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.811622 (E_RNA) where: Base-Base interactions energy: -421.897 where: short stacking energy: -162.577 Base-Backbone interact. energy: -0.001 local terms energy: -152.914239 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -26.551 tors. eta vs tors. theta energy: -48.972 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -543.439209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.439209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.682714 (E_RNA) where: Base-Base interactions energy: -416.162 where: short stacking energy: -150.863 Base-Backbone interact. energy: 1.322 local terms energy: -128.842647 where: bonds (distance) C4'-P energy: -17.971 bonds (distance) P-C4' energy: -18.896 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -38.991 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: 3 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -548.869380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.869380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.697131 (E_RNA) where: Base-Base interactions energy: -410.510 where: short stacking energy: -144.627 Base-Backbone interact. energy: 0.063 local terms energy: -139.250618 where: bonds (distance) C4'-P energy: -24.469 bonds (distance) P-C4' energy: -21.598 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -38.618 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: 6, replica: 6 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -522.907700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.907700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.896597 (E_RNA) where: Base-Base interactions energy: -383.395 where: short stacking energy: -139.704 Base-Backbone interact. energy: -0.123 local terms energy: -142.669473 where: bonds (distance) C4'-P energy: -25.811 bonds (distance) P-C4' energy: -30.004 flat angles C4'-P-C4' energy: -26.950 flat angles P-C4'-P energy: -16.906 tors. eta vs tors. theta energy: -42.999 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.291 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -513.050694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.050694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.943750 (E_RNA) where: Base-Base interactions energy: -375.680 where: short stacking energy: -137.861 Base-Backbone interact. energy: 1.171 local terms energy: -139.434885 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -27.573 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -38.917 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -506.811367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.811367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.713909 (E_RNA) where: Base-Base interactions energy: -381.398 where: short stacking energy: -138.790 Base-Backbone interact. energy: 0.156 local terms energy: -126.472487 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -11.057 tors. eta vs tors. theta energy: -38.025 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -498.025095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.025095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.328779 (E_RNA) where: Base-Base interactions energy: -369.765 where: short stacking energy: -134.553 Base-Backbone interact. energy: -0.455 local terms energy: -133.867471 where: bonds (distance) C4'-P energy: -21.009 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -26.045 flat angles P-C4'-P energy: -21.973 tors. eta vs tors. theta energy: -42.609 Dist. restrs. and SS energy: 2.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.759 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -504.537252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.537252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.138893 (E_RNA) where: Base-Base interactions energy: -389.806 where: short stacking energy: -141.474 Base-Backbone interact. energy: -0.083 local terms energy: -115.250212 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -16.569 flat angles C4'-P-C4' energy: -23.627 flat angles P-C4'-P energy: -12.905 tors. eta vs tors. theta energy: -36.512 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: 1, replica: 8 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -604.112178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.112178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.418241 (E_RNA) where: Base-Base interactions energy: -436.414 where: short stacking energy: -167.285 Base-Backbone interact. energy: -0.001 local terms energy: -168.002984 where: bonds (distance) C4'-P energy: -32.056 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -27.560 tors. eta vs tors. theta energy: -52.335 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -590.513248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.513248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.882819 (E_RNA) where: Base-Base interactions energy: -425.841 where: short stacking energy: -161.021 Base-Backbone interact. energy: -0.001 local terms energy: -165.040390 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -29.210 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -26.662 tors. eta vs tors. theta energy: -50.484 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -580.308203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.308203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.848590 (E_RNA) where: Base-Base interactions energy: -420.565 where: short stacking energy: -161.193 Base-Backbone interact. energy: -0.000 local terms energy: -160.283378 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -50.884 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -548.588459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.588459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.173579 (E_RNA) where: Base-Base interactions energy: -412.223 where: short stacking energy: -147.013 Base-Backbone interact. energy: -0.772 local terms energy: -136.223595 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -40.039 Dist. restrs. and SS energy: 0.585 (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: 6 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -551.839823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.839823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.295157 (E_RNA) where: Base-Base interactions energy: -411.862 where: short stacking energy: -146.929 Base-Backbone interact. energy: 0.120 local terms energy: -140.678714 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -20.713 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -21.774 tors. eta vs tors. theta energy: -40.372 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -524.421251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.421251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.988492 (E_RNA) where: Base-Base interactions energy: -399.506 where: short stacking energy: -144.441 Base-Backbone interact. energy: -0.156 local terms energy: -125.356929 where: bonds (distance) C4'-P energy: -17.690 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -15.414 tors. eta vs tors. theta energy: -40.803 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -528.041112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.041112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.944046 (E_RNA) where: Base-Base interactions energy: -399.749 where: short stacking energy: -144.053 Base-Backbone interact. energy: -1.672 local terms energy: -127.522880 where: bonds (distance) C4'-P energy: -18.390 bonds (distance) P-C4' energy: -21.137 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -38.344 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: 8, replica: 4 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -527.487657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.487657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.824834 (E_RNA) where: Base-Base interactions energy: -394.625 where: short stacking energy: -143.565 Base-Backbone interact. energy: -0.337 local terms energy: -133.862557 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -21.309 flat angles C4'-P-C4' energy: -25.656 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -40.320 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -491.868858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.868858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.141991 (E_RNA) where: Base-Base interactions energy: -361.324 where: short stacking energy: -132.932 Base-Backbone interact. energy: -0.325 local terms energy: -132.492545 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -21.538 flat angles C4'-P-C4' energy: -27.319 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -40.039 Dist. restrs. and SS energy: 2.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -487.005080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.005080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.192403 (E_RNA) where: Base-Base interactions energy: -376.362 where: short stacking energy: -122.945 Base-Backbone interact. energy: 1.075 local terms energy: -113.417756 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -12.510 flat angles C4'-P-C4' energy: -26.766 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -37.091 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -598.594795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.594795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.797137 (E_RNA) where: Base-Base interactions energy: -437.750 where: short stacking energy: -160.822 Base-Backbone interact. energy: -0.043 local terms energy: -161.004166 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -30.844 flat angles C4'-P-C4' energy: -28.646 flat angles P-C4'-P energy: -27.189 tors. eta vs tors. theta energy: -49.767 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -591.935661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.935661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.708050 (E_RNA) where: Base-Base interactions energy: -425.616 where: short stacking energy: -163.179 Base-Backbone interact. energy: -0.289 local terms energy: -166.802823 where: bonds (distance) C4'-P energy: -30.263 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -25.841 tors. eta vs tors. theta energy: -50.569 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: 3, replica: 2 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -580.033246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.033246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.235812 (E_RNA) where: Base-Base interactions energy: -422.428 where: short stacking energy: -155.731 Base-Backbone interact. energy: -0.004 local terms energy: -157.803845 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -34.636 flat angles P-C4'-P energy: -25.306 tors. eta vs tors. theta energy: -51.099 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: 7 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -545.902690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.902690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.447389 (E_RNA) where: Base-Base interactions energy: -405.889 where: short stacking energy: -148.791 Base-Backbone interact. energy: 2.125 local terms energy: -142.683473 where: bonds (distance) C4'-P energy: -16.849 bonds (distance) P-C4' energy: -32.348 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -40.838 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -542.618799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.618799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.113700 (E_RNA) where: Base-Base interactions energy: -414.986 where: short stacking energy: -145.007 Base-Backbone interact. energy: -0.526 local terms energy: -127.600912 where: bonds (distance) C4'-P energy: -16.522 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -12.136 tors. eta vs tors. theta energy: -38.287 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -527.234925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.234925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.550963 (E_RNA) where: Base-Base interactions energy: -406.311 where: short stacking energy: -150.824 Base-Backbone interact. energy: -0.156 local terms energy: -123.084036 where: bonds (distance) C4'-P energy: -17.365 bonds (distance) P-C4' energy: -18.970 flat angles C4'-P-C4' energy: -26.948 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -40.654 Dist. restrs. and SS energy: 2.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -510.822662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.822662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.361423 (E_RNA) where: Base-Base interactions energy: -398.127 where: short stacking energy: -149.125 Base-Backbone interact. energy: 0.974 local terms energy: -114.208580 where: bonds (distance) C4'-P energy: -15.001 bonds (distance) P-C4' energy: -16.767 flat angles C4'-P-C4' energy: -23.831 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -35.658 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: 8, replica: 4 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -526.851677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.851677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.165668 (E_RNA) where: Base-Base interactions energy: -386.833 where: short stacking energy: -141.879 Base-Backbone interact. energy: -0.218 local terms energy: -144.551219 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -22.494 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -40.915 Dist. restrs. and SS energy: 4.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -517.286518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.286518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.353171 (E_RNA) where: Base-Base interactions energy: -389.773 where: short stacking energy: -134.698 Base-Backbone interact. energy: -0.116 local terms energy: -128.464119 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -29.605 flat angles C4'-P-C4' energy: -27.761 flat angles P-C4'-P energy: -15.393 tors. eta vs tors. theta energy: -35.897 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -498.608275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.608275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.557040 (E_RNA) where: Base-Base interactions energy: -375.021 where: short stacking energy: -127.974 Base-Backbone interact. energy: 0.829 local terms energy: -126.130631 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -18.917 flat angles C4'-P-C4' energy: -27.386 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -33.506 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.766 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -606.460025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.460025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.644736 (E_RNA) where: Base-Base interactions energy: -440.956 where: short stacking energy: -165.207 Base-Backbone interact. energy: -0.002 local terms energy: -165.687232 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -31.561 flat angles C4'-P-C4' energy: -34.043 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -48.530 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: 8 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -592.868575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.868575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.044035 (E_RNA) where: Base-Base interactions energy: -428.892 where: short stacking energy: -160.720 Base-Backbone interact. energy: -0.000 local terms energy: -164.151459 where: bonds (distance) C4'-P energy: -28.424 bonds (distance) P-C4' energy: -31.472 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -50.257 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -561.125242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.125242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.412008 (E_RNA) where: Base-Base interactions energy: -415.517 where: short stacking energy: -151.673 Base-Backbone interact. energy: 1.020 local terms energy: -146.915210 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -30.197 flat angles C4'-P-C4' energy: -27.921 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -41.757 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -585.070657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.070657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.241239 (E_RNA) where: Base-Base interactions energy: -426.101 where: short stacking energy: -163.956 Base-Backbone interact. energy: -0.289 local terms energy: -158.851623 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -34.960 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -50.848 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -541.502762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.502762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.780094 (E_RNA) where: Base-Base interactions energy: -400.031 where: short stacking energy: -142.604 Base-Backbone interact. energy: -0.633 local terms energy: -141.777422 where: bonds (distance) C4'-P energy: -26.171 bonds (distance) P-C4' energy: -26.707 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -40.136 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -524.282279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.282279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.578208 (E_RNA) where: Base-Base interactions energy: -396.098 where: short stacking energy: -143.829 Base-Backbone interact. energy: -0.030 local terms energy: -130.450527 where: bonds (distance) C4'-P energy: -25.210 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -23.420 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -38.238 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: 7, replica: 5 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -507.213655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.213655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.368990 (E_RNA) where: Base-Base interactions energy: -377.055 where: short stacking energy: -137.984 Base-Backbone interact. energy: 0.659 local terms energy: -132.973130 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -26.001 flat angles P-C4'-P energy: -19.455 tors. eta vs tors. theta energy: -37.537 Dist. restrs. and SS energy: 2.155 (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: 4 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -494.642884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.642884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.451192 (E_RNA) where: Base-Base interactions energy: -367.107 where: short stacking energy: -126.436 Base-Backbone interact. energy: 0.316 local terms energy: -131.660141 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -28.875 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -40.134 Dist. restrs. and SS energy: 3.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -504.806764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.806764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.220488 (E_RNA) where: Base-Base interactions energy: -378.250 where: short stacking energy: -127.939 Base-Backbone interact. energy: -0.029 local terms energy: -126.941383 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -23.254 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -36.921 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: 10, replica: 9 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -475.838192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.838192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.134519 (E_RNA) where: Base-Base interactions energy: -353.039 where: short stacking energy: -129.493 Base-Backbone interact. energy: 0.274 local terms energy: -126.411690 where: bonds (distance) C4'-P energy: -23.343 bonds (distance) P-C4' energy: -23.678 flat angles C4'-P-C4' energy: -20.554 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -38.134 Dist. restrs. and SS energy: 2.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.041 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -605.464912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.464912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.551682 (E_RNA) where: Base-Base interactions energy: -428.513 where: short stacking energy: -162.789 Base-Backbone interact. energy: -0.000 local terms energy: -177.038192 where: bonds (distance) C4'-P energy: -27.844 bonds (distance) P-C4' energy: -33.337 flat angles C4'-P-C4' energy: -34.303 flat angles P-C4'-P energy: -28.793 tors. eta vs tors. theta energy: -52.761 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: 8 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -593.046716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.046716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.337745 (E_RNA) where: Base-Base interactions energy: -443.240 where: short stacking energy: -166.987 Base-Backbone interact. energy: -0.239 local terms energy: -149.859283 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -24.208 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -50.904 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -556.038249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.038249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.587302 (E_RNA) where: Base-Base interactions energy: -411.389 where: short stacking energy: -148.760 Base-Backbone interact. energy: 0.653 local terms energy: -145.851847 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -21.496 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -44.603 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -575.823194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.823194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.954928 (E_RNA) where: Base-Base interactions energy: -427.042 where: short stacking energy: -163.247 Base-Backbone interact. energy: -0.211 local terms energy: -148.701524 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -26.569 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -49.441 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -541.170444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.170444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.570147 (E_RNA) where: Base-Base interactions energy: -416.166 where: short stacking energy: -146.992 Base-Backbone interact. energy: -0.396 local terms energy: -125.187813 where: bonds (distance) C4'-P energy: -22.490 bonds (distance) P-C4' energy: -19.587 flat angles C4'-P-C4' energy: -26.922 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -36.884 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -526.925029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.925029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.548545 (E_RNA) where: Base-Base interactions energy: -379.569 where: short stacking energy: -144.256 Base-Backbone interact. energy: -0.099 local terms energy: -147.881147 where: bonds (distance) C4'-P energy: -31.811 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -39.360 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -519.076685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.076685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.753958 (E_RNA) where: Base-Base interactions energy: -394.604 where: short stacking energy: -145.487 Base-Backbone interact. energy: 1.460 local terms energy: -128.609773 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -25.500 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -17.012 tors. eta vs tors. theta energy: -37.585 Dist. restrs. and SS energy: 2.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -503.106044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.106044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.534468 (E_RNA) where: Base-Base interactions energy: -378.450 where: short stacking energy: -133.630 Base-Backbone interact. energy: -1.692 local terms energy: -123.392663 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -19.314 flat angles C4'-P-C4' energy: -25.891 flat angles P-C4'-P energy: -11.957 tors. eta vs tors. theta energy: -38.038 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: 9, replica: 4 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -498.170446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.170446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.614933 (E_RNA) where: Base-Base interactions energy: -372.412 where: short stacking energy: -138.116 Base-Backbone interact. energy: 1.389 local terms energy: -129.069084 where: bonds (distance) C4'-P energy: -20.337 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -26.829 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -36.171 Dist. restrs. and SS energy: 1.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -483.136685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.136685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.253320 (E_RNA) where: Base-Base interactions energy: -353.441 where: short stacking energy: -123.452 Base-Backbone interact. energy: 2.047 local terms energy: -134.284364 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -26.866 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -39.403 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.426 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -598.239256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.239256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.665087 (E_RNA) where: Base-Base interactions energy: -435.665 where: short stacking energy: -169.674 Base-Backbone interact. energy: -0.007 local terms energy: -162.993456 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -28.491 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -48.508 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -602.843864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.843864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.093306 (E_RNA) where: Base-Base interactions energy: -442.427 where: short stacking energy: -165.880 Base-Backbone interact. energy: -0.004 local terms energy: -160.662312 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -31.519 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -25.837 tors. eta vs tors. theta energy: -48.283 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: 320 Temperature: 1.000000 Total energy: -576.426951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.426951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.889832 (E_RNA) where: Base-Base interactions energy: -424.513 where: short stacking energy: -159.319 Base-Backbone interact. energy: -0.222 local terms energy: -152.154159 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -49.690 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: 7 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -560.571616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.571616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.912921 (E_RNA) where: Base-Base interactions energy: -415.811 where: short stacking energy: -149.418 Base-Backbone interact. energy: -0.711 local terms energy: -144.390918 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -43.184 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -523.744908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.744908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.592114 (E_RNA) where: Base-Base interactions energy: -396.923 where: short stacking energy: -136.880 Base-Backbone interact. energy: 3.511 local terms energy: -131.179967 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -26.102 flat angles P-C4'-P energy: -13.509 tors. eta vs tors. theta energy: -38.302 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -545.990511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.990511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.659203 (E_RNA) where: Base-Base interactions energy: -413.767 where: short stacking energy: -144.712 Base-Backbone interact. energy: 3.870 local terms energy: -136.761668 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -27.699 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -37.857 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: 7, replica: 1 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -522.288002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.288002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.510951 (E_RNA) where: Base-Base interactions energy: -384.110 where: short stacking energy: -132.376 Base-Backbone interact. energy: 2.166 local terms energy: -141.567121 where: bonds (distance) C4'-P energy: -21.947 bonds (distance) P-C4' energy: -30.083 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -37.520 Dist. restrs. and SS energy: 1.223 (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: 6 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -515.937379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.937379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.385515 (E_RNA) where: Base-Base interactions energy: -386.325 where: short stacking energy: -145.241 Base-Backbone interact. energy: -0.103 local terms energy: -130.957766 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -19.916 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -18.008 tors. eta vs tors. theta energy: -38.870 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -491.186745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.186745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.002247 (E_RNA) where: Base-Base interactions energy: -354.345 where: short stacking energy: -124.980 Base-Backbone interact. energy: -2.004 local terms energy: -136.752935 where: bonds (distance) C4'-P energy: -21.459 bonds (distance) P-C4' energy: -30.776 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -17.394 tors. eta vs tors. theta energy: -38.251 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.100 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -487.233831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.233831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.947249 (E_RNA) where: Base-Base interactions energy: -363.435 where: short stacking energy: -141.401 Base-Backbone interact. energy: -0.337 local terms energy: -125.781864 where: bonds (distance) C4'-P energy: -21.835 bonds (distance) P-C4' energy: -18.864 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -13.876 tors. eta vs tors. theta energy: -39.243 Dist. restrs. and SS energy: 1.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -592.917840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.917840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.058000 (E_RNA) where: Base-Base interactions energy: -429.723 where: short stacking energy: -163.628 Base-Backbone interact. energy: -0.313 local terms energy: -163.022327 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -31.089 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -49.530 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -585.410869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.410869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.705606 (E_RNA) where: Base-Base interactions energy: -423.741 where: short stacking energy: -156.074 Base-Backbone interact. energy: -0.022 local terms energy: -161.942099 where: bonds (distance) C4'-P energy: -29.766 bonds (distance) P-C4' energy: -31.710 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -49.570 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -584.852176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.852176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.082035 (E_RNA) where: Base-Base interactions energy: -433.017 where: short stacking energy: -169.254 Base-Backbone interact. energy: -0.004 local terms energy: -152.061451 where: bonds (distance) C4'-P energy: -33.128 bonds (distance) P-C4' energy: -21.243 flat angles C4'-P-C4' energy: -28.277 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -49.774 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -566.419173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.419173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.898556 (E_RNA) where: Base-Base interactions energy: -420.840 where: short stacking energy: -153.333 Base-Backbone interact. energy: 2.830 local terms energy: -148.888975 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -25.696 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -41.199 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: 321 Temperature: 1.100000 Total energy: -534.652044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.652044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.072727 (E_RNA) where: Base-Base interactions energy: -393.966 where: short stacking energy: -140.924 Base-Backbone interact. energy: 1.891 local terms energy: -142.998005 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -30.908 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -38.010 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: 3 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -542.357969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.357969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.863866 (E_RNA) where: Base-Base interactions energy: -403.966 where: short stacking energy: -145.922 Base-Backbone interact. energy: -1.067 local terms energy: -137.830145 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -21.582 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -41.875 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -515.699538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.699538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.485635 (E_RNA) where: Base-Base interactions energy: -383.302 where: short stacking energy: -136.539 Base-Backbone interact. energy: -1.319 local terms energy: -133.864613 where: bonds (distance) C4'-P energy: -21.036 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -39.129 Dist. restrs. and SS energy: 2.786 (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: 6 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -512.484052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.484052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.825782 (E_RNA) where: Base-Base interactions energy: -377.005 where: short stacking energy: -145.449 Base-Backbone interact. energy: 1.097 local terms energy: -138.917736 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -39.282 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: 9, replica: 9 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -498.677044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.677044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.939545 (E_RNA) where: Base-Base interactions energy: -372.163 where: short stacking energy: -135.062 Base-Backbone interact. energy: -1.091 local terms energy: -129.340964 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -25.175 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -37.936 Dist. restrs. and SS energy: 3.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -480.316346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.316346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.872278 (E_RNA) where: Base-Base interactions energy: -361.417 where: short stacking energy: -126.924 Base-Backbone interact. energy: 0.612 local terms energy: -122.066978 where: bonds (distance) C4'-P energy: -21.761 bonds (distance) P-C4' energy: -19.071 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -37.843 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: 1, replica: 2 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -580.978215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.978215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.127619 (E_RNA) where: Base-Base interactions energy: -418.968 where: short stacking energy: -157.020 Base-Backbone interact. energy: -0.171 local terms energy: -161.988404 where: bonds (distance) C4'-P energy: -31.827 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -47.734 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -598.149313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.149313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.372304 (E_RNA) where: Base-Base interactions energy: -430.886 where: short stacking energy: -164.643 Base-Backbone interact. energy: -0.005 local terms energy: -167.481331 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -32.926 flat angles P-C4'-P energy: -26.325 tors. eta vs tors. theta energy: -51.856 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -592.915094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.915094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.193980 (E_RNA) where: Base-Base interactions energy: -424.209 where: short stacking energy: -162.504 Base-Backbone interact. energy: -0.003 local terms energy: -168.981984 where: bonds (distance) C4'-P energy: -32.742 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -26.776 tors. eta vs tors. theta energy: -47.074 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: 7 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -551.740658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.740658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.980487 (E_RNA) where: Base-Base interactions energy: -401.148 where: short stacking energy: -150.876 Base-Backbone interact. energy: 0.791 local terms energy: -152.623147 where: bonds (distance) C4'-P energy: -24.605 bonds (distance) P-C4' energy: -33.056 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -43.252 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -544.467434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.467434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.724493 (E_RNA) where: Base-Base interactions energy: -408.276 where: short stacking energy: -144.781 Base-Backbone interact. energy: -0.367 local terms energy: -136.081917 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -26.671 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -39.852 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: 5 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -525.678189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.678189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.390014 (E_RNA) where: Base-Base interactions energy: -384.517 where: short stacking energy: -142.077 Base-Backbone interact. energy: 1.182 local terms energy: -143.055493 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -38.675 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -506.838607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.838607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.468936 (E_RNA) where: Base-Base interactions energy: -369.846 where: short stacking energy: -131.840 Base-Backbone interact. energy: -0.610 local terms energy: -137.012828 where: bonds (distance) C4'-P energy: -26.969 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -26.102 flat angles P-C4'-P energy: -17.534 tors. eta vs tors. theta energy: -38.876 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: 8, replica: 1 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -511.596835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.596835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.940641 (E_RNA) where: Base-Base interactions energy: -385.181 where: short stacking energy: -137.011 Base-Backbone interact. energy: -0.464 local terms energy: -127.296029 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -25.351 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: -39.241 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -482.828294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.828294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.061459 (E_RNA) where: Base-Base interactions energy: -359.397 where: short stacking energy: -126.528 Base-Backbone interact. energy: -0.332 local terms energy: -125.331843 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -20.352 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -11.615 tors. eta vs tors. theta energy: -37.621 Dist. restrs. and SS energy: 2.233 (S_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: 322 Temperature: 1.350000 Total energy: -498.106202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.106202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.934080 (E_RNA) where: Base-Base interactions energy: -363.361 where: short stacking energy: -129.921 Base-Backbone interact. energy: -1.137 local terms energy: -135.435382 where: bonds (distance) C4'-P energy: -31.762 bonds (distance) P-C4' energy: -18.273 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -35.814 Dist. restrs. and SS energy: 1.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -583.301145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.301145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.603956 (E_RNA) where: Base-Base interactions energy: -414.694 where: short stacking energy: -156.803 Base-Backbone interact. energy: -0.257 local terms energy: -168.652472 where: bonds (distance) C4'-P energy: -33.144 bonds (distance) P-C4' energy: -34.040 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -48.008 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: 10 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -594.581865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.581865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.885565 (E_RNA) where: Base-Base interactions energy: -428.020 where: short stacking energy: -159.840 Base-Backbone interact. energy: -0.002 local terms energy: -166.863690 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -28.990 tors. eta vs tors. theta energy: -51.445 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -581.877314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.877314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.152440 (E_RNA) where: Base-Base interactions energy: -428.543 where: short stacking energy: -159.437 Base-Backbone interact. energy: -0.003 local terms energy: -153.606391 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -28.977 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -49.125 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: 323 Temperature: 1.050000 Total energy: -551.276342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.276342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.825038 (E_RNA) where: Base-Base interactions energy: -407.909 where: short stacking energy: -153.366 Base-Backbone interact. energy: 1.633 local terms energy: -145.548576 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -43.447 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -551.764680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.764680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.210099 (E_RNA) where: Base-Base interactions energy: -417.122 where: short stacking energy: -147.338 Base-Backbone interact. energy: 5.398 local terms energy: -140.486869 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -24.611 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -39.657 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -530.917177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.917177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.927112 (E_RNA) where: Base-Base interactions energy: -392.271 where: short stacking energy: -141.209 Base-Backbone interact. energy: 1.503 local terms energy: -141.159574 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -31.896 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -12.511 tors. eta vs tors. theta energy: -38.895 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -522.667821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.667821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.003947 (E_RNA) where: Base-Base interactions energy: -373.222 where: short stacking energy: -130.055 Base-Backbone interact. energy: 0.782 local terms energy: -150.563654 where: bonds (distance) C4'-P energy: -33.483 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -26.915 flat angles P-C4'-P energy: -28.152 tors. eta vs tors. theta energy: -39.174 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -509.798922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.798922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.622788 (E_RNA) where: Base-Base interactions energy: -378.165 where: short stacking energy: -128.120 Base-Backbone interact. energy: 0.889 local terms energy: -133.346530 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -26.621 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -36.255 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -487.116006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.116006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.616137 (E_RNA) where: Base-Base interactions energy: -354.470 where: short stacking energy: -130.327 Base-Backbone interact. energy: -0.273 local terms energy: -138.873674 where: bonds (distance) C4'-P energy: -20.106 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -26.604 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -41.680 Dist. restrs. and SS energy: 6.500 (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: 323 Temperature: 1.350000 Total energy: -489.209318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.209318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.292117 (E_RNA) where: Base-Base interactions energy: -352.888 where: short stacking energy: -120.375 Base-Backbone interact. energy: -0.435 local terms energy: -136.969367 where: bonds (distance) C4'-P energy: -23.454 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -35.120 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: 1, replica: 10 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -605.871668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.871668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.081711 (E_RNA) where: Base-Base interactions energy: -440.242 where: short stacking energy: -162.861 Base-Backbone interact. energy: -0.413 local terms energy: -165.426339 where: bonds (distance) C4'-P energy: -31.980 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -35.359 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -50.899 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -577.520362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.520362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.797580 (E_RNA) where: Base-Base interactions energy: -420.744 where: short stacking energy: -157.548 Base-Backbone interact. energy: -0.002 local terms energy: -157.051148 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -49.215 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: 8 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -584.494184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.494184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.841205 (E_RNA) where: Base-Base interactions energy: -418.178 where: short stacking energy: -151.131 Base-Backbone interact. energy: -0.000 local terms energy: -166.663080 where: bonds (distance) C4'-P energy: -27.122 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -33.378 flat angles P-C4'-P energy: -27.725 tors. eta vs tors. theta energy: -49.765 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -550.887628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.887628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.449883 (E_RNA) where: Base-Base interactions energy: -408.052 where: short stacking energy: -144.102 Base-Backbone interact. energy: 0.869 local terms energy: -144.267330 where: bonds (distance) C4'-P energy: -29.317 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -40.273 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -538.858380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.858380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.823128 (E_RNA) where: Base-Base interactions energy: -389.579 where: short stacking energy: -142.490 Base-Backbone interact. energy: -1.012 local terms energy: -149.231700 where: bonds (distance) C4'-P energy: -25.041 bonds (distance) P-C4' energy: -33.655 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -38.889 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: 6, replica: 3 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -543.801412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.801412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.990008 (E_RNA) where: Base-Base interactions energy: -410.258 where: short stacking energy: -146.117 Base-Backbone interact. energy: -0.534 local terms energy: -133.424015 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -28.791 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -40.446 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -498.512582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.512582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.132558 (E_RNA) where: Base-Base interactions energy: -384.157 where: short stacking energy: -141.400 Base-Backbone interact. energy: -0.016 local terms energy: -117.959308 where: bonds (distance) C4'-P energy: -16.204 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -23.789 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -35.026 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: 8, replica: 1 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -505.103847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.103847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.699456 (E_RNA) where: Base-Base interactions energy: -372.105 where: short stacking energy: -131.026 Base-Backbone interact. energy: 2.425 local terms energy: -136.019962 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -15.320 tors. eta vs tors. theta energy: -40.764 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -491.345838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.345838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.451131 (E_RNA) where: Base-Base interactions energy: -376.525 where: short stacking energy: -140.328 Base-Backbone interact. energy: 1.898 local terms energy: -118.445949 where: bonds (distance) C4'-P energy: -20.069 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -23.946 flat angles P-C4'-P energy: -12.501 tors. eta vs tors. theta energy: -39.738 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.622 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -504.232762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.232762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.351698 (E_RNA) where: Base-Base interactions energy: -379.595 where: short stacking energy: -130.768 Base-Backbone interact. energy: -0.878 local terms energy: -124.878133 where: bonds (distance) C4'-P energy: -18.804 bonds (distance) P-C4' energy: -18.950 flat angles C4'-P-C4' energy: -26.171 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -38.324 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -607.142707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.142707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.237765 (E_RNA) where: Base-Base interactions energy: -440.281 where: short stacking energy: -166.598 Base-Backbone interact. energy: 1.210 local terms energy: -168.166990 where: bonds (distance) C4'-P energy: -31.769 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -33.641 flat angles P-C4'-P energy: -26.560 tors. eta vs tors. theta energy: -50.540 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: 8 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -588.106379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.106379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.604068 (E_RNA) where: Base-Base interactions energy: -429.289 where: short stacking energy: -158.805 Base-Backbone interact. energy: -0.001 local terms energy: -159.313495 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -49.358 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: 3, replica: 2 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -579.673713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.673713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.748853 (E_RNA) where: Base-Base interactions energy: -424.616 where: short stacking energy: -153.671 Base-Backbone interact. energy: -0.257 local terms energy: -154.875501 where: bonds (distance) C4'-P energy: -31.994 bonds (distance) P-C4' energy: -23.495 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -48.919 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: 325 Temperature: 1.050000 Total energy: -553.882243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.882243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.507615 (E_RNA) where: Base-Base interactions energy: -401.110 where: short stacking energy: -140.958 Base-Backbone interact. energy: -0.347 local terms energy: -153.050982 where: bonds (distance) C4'-P energy: -31.555 bonds (distance) P-C4' energy: -21.367 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -26.372 tors. eta vs tors. theta energy: -43.373 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: 5, replica: 6 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -534.875231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.875231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.403825 (E_RNA) where: Base-Base interactions energy: -384.295 where: short stacking energy: -147.929 Base-Backbone interact. energy: -0.066 local terms energy: -152.087899 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -30.041 flat angles C4'-P-C4' energy: -27.321 flat angles P-C4'-P energy: -28.132 tors. eta vs tors. theta energy: -39.386 Dist. restrs. and SS energy: 1.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -519.951020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.951020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.845807 (E_RNA) where: Base-Base interactions energy: -379.259 where: short stacking energy: -140.826 Base-Backbone interact. energy: 0.587 local terms energy: -142.174326 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -38.083 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -524.212212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.212212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.810053 (E_RNA) where: Base-Base interactions energy: -389.634 where: short stacking energy: -138.460 Base-Backbone interact. energy: -0.659 local terms energy: -135.517938 where: bonds (distance) C4'-P energy: -16.013 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -39.095 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: 8, replica: 1 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -512.584642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.584642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.203889 (E_RNA) where: Base-Base interactions energy: -383.113 where: short stacking energy: -139.137 Base-Backbone interact. energy: -0.376 local terms energy: -131.714618 where: bonds (distance) C4'-P energy: -23.984 bonds (distance) P-C4' energy: -23.608 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -37.878 Dist. restrs. and SS energy: 2.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -484.968802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.968802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.036788 (E_RNA) where: Base-Base interactions energy: -366.741 where: short stacking energy: -130.943 Base-Backbone interact. energy: 0.191 local terms energy: -120.861933 where: bonds (distance) C4'-P energy: -15.146 bonds (distance) P-C4' energy: -22.699 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -14.831 tors. eta vs tors. theta energy: -39.765 Dist. restrs. and SS energy: 2.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -511.195579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.195579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.076792 (E_RNA) where: Base-Base interactions energy: -384.963 where: short stacking energy: -143.506 Base-Backbone interact. energy: 7.508 local terms energy: -135.860537 where: bonds (distance) C4'-P energy: -18.371 bonds (distance) P-C4' energy: -20.583 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -44.522 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.239 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -596.138545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.138545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.431638 (E_RNA) where: Base-Base interactions energy: -432.734 where: short stacking energy: -164.625 Base-Backbone interact. energy: -0.122 local terms energy: -163.576188 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -34.783 flat angles P-C4'-P energy: -26.752 tors. eta vs tors. theta energy: -49.637 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -593.624997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.624997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.827371 (E_RNA) where: Base-Base interactions energy: -434.920 where: short stacking energy: -164.045 Base-Backbone interact. energy: -0.000 local terms energy: -158.906503 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -49.504 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: 326 Temperature: 1.000000 Total energy: -542.271752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.271752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.460253 (E_RNA) where: Base-Base interactions energy: -393.931 where: short stacking energy: -149.018 Base-Backbone interact. energy: -1.029 local terms energy: -147.499783 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -33.552 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -40.092 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: 2 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -573.129579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.129579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.325256 (E_RNA) where: Base-Base interactions energy: -427.798 where: short stacking energy: -159.755 Base-Backbone interact. energy: -0.047 local terms energy: -145.480398 where: bonds (distance) C4'-P energy: -24.833 bonds (distance) P-C4' energy: -20.684 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -48.050 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -524.664290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.664290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.189818 (E_RNA) where: Base-Base interactions energy: -381.893 where: short stacking energy: -132.741 Base-Backbone interact. energy: -0.042 local terms energy: -143.255063 where: bonds (distance) C4'-P energy: -26.713 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -36.234 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: 6 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -528.780714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.780714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.511117 (E_RNA) where: Base-Base interactions energy: -398.106 where: short stacking energy: -144.821 Base-Backbone interact. energy: 1.641 local terms energy: -134.045222 where: bonds (distance) C4'-P energy: -23.753 bonds (distance) P-C4' energy: -23.307 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -36.093 Dist. restrs. and SS energy: 1.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -527.978941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.978941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.602162 (E_RNA) where: Base-Base interactions energy: -396.381 where: short stacking energy: -139.766 Base-Backbone interact. energy: 0.534 local terms energy: -133.755674 where: bonds (distance) C4'-P energy: -21.732 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -26.670 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -37.998 Dist. restrs. and SS energy: 1.623 (S_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: 326 Temperature: 1.250000 Total energy: -511.893501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.893501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.160643 (E_RNA) where: Base-Base interactions energy: -370.873 where: short stacking energy: -133.581 Base-Backbone interact. energy: -0.210 local terms energy: -143.078149 where: bonds (distance) C4'-P energy: -27.164 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -33.888 flat angles P-C4'-P energy: -16.726 tors. eta vs tors. theta energy: -38.796 Dist. restrs. and SS energy: 2.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -525.601410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.601410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.512470 (E_RNA) where: Base-Base interactions energy: -395.888 where: short stacking energy: -144.233 Base-Backbone interact. energy: -2.039 local terms energy: -129.585538 where: bonds (distance) C4'-P energy: -20.079 bonds (distance) P-C4' energy: -17.669 flat angles C4'-P-C4' energy: -27.735 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -39.258 Dist. restrs. and SS energy: 1.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -480.633123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.633123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.424011 (E_RNA) where: Base-Base interactions energy: -357.826 where: short stacking energy: -125.833 Base-Backbone interact. energy: -0.800 local terms energy: -128.249953 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -19.821 flat angles P-C4'-P energy: -15.179 tors. eta vs tors. theta energy: -38.936 Dist. restrs. and SS energy: 5.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -603.278215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.278215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.405296 (E_RNA) where: Base-Base interactions energy: -440.236 where: short stacking energy: -170.822 Base-Backbone interact. energy: -0.001 local terms energy: -163.168099 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -31.092 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -52.493 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: 10 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -593.374523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.374523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.501827 (E_RNA) where: Base-Base interactions energy: -435.461 where: short stacking energy: -163.270 Base-Backbone interact. energy: -0.158 local terms energy: -157.882639 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -49.725 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -543.007816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.007816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.641052 (E_RNA) where: Base-Base interactions energy: -395.180 where: short stacking energy: -150.359 Base-Backbone interact. energy: 1.414 local terms energy: -149.875191 where: bonds (distance) C4'-P energy: -29.604 bonds (distance) P-C4' energy: -30.683 flat angles C4'-P-C4' energy: -24.851 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -41.154 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -573.812039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.812039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.170921 (E_RNA) where: Base-Base interactions energy: -417.736 where: short stacking energy: -157.576 Base-Backbone interact. energy: -0.001 local terms energy: -156.434025 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -48.344 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: 327 Temperature: 1.100000 Total energy: -530.432484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.432484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.046673 (E_RNA) where: Base-Base interactions energy: -390.580 where: short stacking energy: -139.616 Base-Backbone interact. energy: 1.158 local terms energy: -141.624742 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -29.024 flat angles C4'-P-C4' energy: -29.055 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -34.617 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -505.820639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.820639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.498409 (E_RNA) where: Base-Base interactions energy: -384.854 where: short stacking energy: -140.003 Base-Backbone interact. energy: 1.441 local terms energy: -123.084980 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -21.984 flat angles C4'-P-C4' energy: -26.318 flat angles P-C4'-P energy: -17.110 tors. eta vs tors. theta energy: -35.325 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -524.512384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.512384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.216894 (E_RNA) where: Base-Base interactions energy: -405.684 where: short stacking energy: -146.049 Base-Backbone interact. energy: 2.784 local terms energy: -122.317292 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -19.877 flat angles C4'-P-C4' energy: -25.280 flat angles P-C4'-P energy: -16.735 tors. eta vs tors. theta energy: -36.720 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: 9 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -531.626163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.626163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.394411 (E_RNA) where: Base-Base interactions energy: -391.359 where: short stacking energy: -144.011 Base-Backbone interact. energy: 0.730 local terms energy: -142.987879 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -37.962 Dist. restrs. and SS energy: 1.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -481.887456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.887456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.967121 (E_RNA) where: Base-Base interactions energy: -364.760 where: short stacking energy: -135.270 Base-Backbone interact. energy: -0.246 local terms energy: -120.961262 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -22.550 flat angles P-C4'-P energy: -17.405 tors. eta vs tors. theta energy: -31.952 Dist. restrs. and SS energy: 4.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -477.453472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.453472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.277653 (E_RNA) where: Base-Base interactions energy: -369.343 where: short stacking energy: -133.697 Base-Backbone interact. energy: -0.354 local terms energy: -109.580663 where: bonds (distance) C4'-P energy: -11.803 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -21.307 flat angles P-C4'-P energy: -15.776 tors. eta vs tors. theta energy: -36.991 Dist. restrs. and SS energy: 1.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -592.750254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.750254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.965873 (E_RNA) where: Base-Base interactions energy: -438.404 where: short stacking energy: -165.955 Base-Backbone interact. energy: 0.632 local terms energy: -155.194408 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -23.250 flat angles C4'-P-C4' energy: -33.645 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -50.114 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -600.202833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.202833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.465446 (E_RNA) where: Base-Base interactions energy: -429.319 where: short stacking energy: -166.012 Base-Backbone interact. energy: -0.002 local terms energy: -171.144374 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -33.634 flat angles C4'-P-C4' energy: -33.217 flat angles P-C4'-P energy: -27.083 tors. eta vs tors. theta energy: -51.299 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: 2 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -595.667992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.667992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.947123 (E_RNA) where: Base-Base interactions energy: -432.939 where: short stacking energy: -162.029 Base-Backbone interact. energy: -0.000 local terms energy: -163.007814 where: bonds (distance) C4'-P energy: -31.888 bonds (distance) P-C4' energy: -18.887 flat angles C4'-P-C4' energy: -35.511 flat angles P-C4'-P energy: -27.402 tors. eta vs tors. theta energy: -49.319 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: 7 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -536.804023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.804023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.363824 (E_RNA) where: Base-Base interactions energy: -398.891 where: short stacking energy: -142.279 Base-Backbone interact. energy: 1.344 local terms energy: -139.817231 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -19.732 flat angles C4'-P-C4' energy: -32.935 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -41.561 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -526.486399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.486399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.366645 (E_RNA) where: Base-Base interactions energy: -390.026 where: short stacking energy: -141.427 Base-Backbone interact. energy: 0.287 local terms energy: -137.627202 where: bonds (distance) C4'-P energy: -28.062 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -22.138 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -39.289 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: 6, replica: 6 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -523.218371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.218371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.644183 (E_RNA) where: Base-Base interactions energy: -384.220 where: short stacking energy: -137.082 Base-Backbone interact. energy: 1.466 local terms energy: -140.890727 where: bonds (distance) C4'-P energy: -28.401 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -28.926 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -40.494 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -529.477936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.477936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.346320 (E_RNA) where: Base-Base interactions energy: -399.856 where: short stacking energy: -141.904 Base-Backbone interact. energy: -0.418 local terms energy: -130.073008 where: bonds (distance) C4'-P energy: -15.208 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -38.111 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -524.197178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.197178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.778613 (E_RNA) where: Base-Base interactions energy: -393.553 where: short stacking energy: -139.606 Base-Backbone interact. energy: 2.403 local terms energy: -134.228621 where: bonds (distance) C4'-P energy: -20.900 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -37.538 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -484.639564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.639564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.920474 (E_RNA) where: Base-Base interactions energy: -370.252 where: short stacking energy: -131.987 Base-Backbone interact. energy: 3.301 local terms energy: -120.160234 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -7.907 tors. eta vs tors. theta energy: -33.769 Dist. restrs. and SS energy: 2.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -483.871817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.871817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.293003 (E_RNA) where: Base-Base interactions energy: -363.327 where: short stacking energy: -128.435 Base-Backbone interact. energy: -0.400 local terms energy: -122.565391 where: bonds (distance) C4'-P energy: -12.633 bonds (distance) P-C4' energy: -27.767 flat angles C4'-P-C4' energy: -27.500 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -35.420 Dist. restrs. and SS energy: 2.421 (S_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: 329 Temperature: 0.900000 Total energy: -596.254590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.254590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.367353 (E_RNA) where: Base-Base interactions energy: -433.853 where: short stacking energy: -155.976 Base-Backbone interact. energy: -0.278 local terms energy: -162.236885 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -29.436 flat angles C4'-P-C4' energy: -33.707 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -50.757 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: 8 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -595.502484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.502484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.089362 (E_RNA) where: Base-Base interactions energy: -431.488 where: short stacking energy: -166.206 Base-Backbone interact. energy: -0.001 local terms energy: -164.599902 where: bonds (distance) C4'-P energy: -30.723 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -50.448 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -588.761574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.761574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.811480 (E_RNA) where: Base-Base interactions energy: -431.860 where: short stacking energy: -160.204 Base-Backbone interact. energy: -0.006 local terms energy: -156.945761 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -30.607 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -49.899 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -522.914530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.914530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.319721 (E_RNA) where: Base-Base interactions energy: -382.522 where: short stacking energy: -143.875 Base-Backbone interact. energy: 1.664 local terms energy: -142.462253 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -33.430 flat angles C4'-P-C4' energy: -28.079 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -36.715 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -533.043687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.043687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.561155 (E_RNA) where: Base-Base interactions energy: -391.238 where: short stacking energy: -144.023 Base-Backbone interact. energy: -0.585 local terms energy: -142.738523 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -26.953 flat angles C4'-P-C4' energy: -33.762 flat angles P-C4'-P energy: -18.292 tors. eta vs tors. theta energy: -40.893 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -533.592702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.592702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.643715 (E_RNA) where: Base-Base interactions energy: -389.556 where: short stacking energy: -136.508 Base-Backbone interact. energy: -0.944 local terms energy: -145.052848 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -40.577 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.909 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -511.143975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.143975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.424585 (E_RNA) where: Base-Base interactions energy: -383.902 where: short stacking energy: -135.732 Base-Backbone interact. energy: 0.683 local terms energy: -130.205708 where: bonds (distance) C4'-P energy: -17.099 bonds (distance) P-C4' energy: -23.174 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -39.510 Dist. restrs. and SS energy: 2.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -501.492125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.492125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.026449 (E_RNA) where: Base-Base interactions energy: -370.326 where: short stacking energy: -134.654 Base-Backbone interact. energy: -1.410 local terms energy: -132.290121 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -17.457 flat angles C4'-P-C4' energy: -33.536 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -37.316 Dist. restrs. and SS energy: 2.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -487.532403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.532403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.318061 (E_RNA) where: Base-Base interactions energy: -363.430 where: short stacking energy: -132.589 Base-Backbone interact. energy: -0.062 local terms energy: -125.825926 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -27.048 flat angles P-C4'-P energy: -16.329 tors. eta vs tors. theta energy: -37.670 Dist. restrs. and SS energy: 1.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -477.949403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.949403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.364707 (E_RNA) where: Base-Base interactions energy: -371.074 where: short stacking energy: -133.424 Base-Backbone interact. energy: 0.285 local terms energy: -107.575458 where: bonds (distance) C4'-P energy: -19.445 bonds (distance) P-C4' energy: -16.544 flat angles C4'-P-C4' energy: -23.072 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -31.172 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -598.372875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.372875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.594024 (E_RNA) where: Base-Base interactions energy: -432.978 where: short stacking energy: -165.384 Base-Backbone interact. energy: -0.001 local terms energy: -165.615216 where: bonds (distance) C4'-P energy: -28.799 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -33.970 flat angles P-C4'-P energy: -26.775 tors. eta vs tors. theta energy: -49.168 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: 10 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -594.118152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.118152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.470609 (E_RNA) where: Base-Base interactions energy: -434.854 where: short stacking energy: -165.359 Base-Backbone interact. energy: -0.324 local terms energy: -159.292335 where: bonds (distance) C4'-P energy: -25.226 bonds (distance) P-C4' energy: -31.774 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -48.503 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: 2 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -580.348281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.348281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.610990 (E_RNA) where: Base-Base interactions energy: -419.170 where: short stacking energy: -158.358 Base-Backbone interact. energy: -0.000 local terms energy: -161.646167 where: bonds (distance) C4'-P energy: -29.022 bonds (distance) P-C4' energy: -21.838 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -26.190 tors. eta vs tors. theta energy: -52.122 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -535.403375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.403375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.254824 (E_RNA) where: Base-Base interactions energy: -394.174 where: short stacking energy: -149.126 Base-Backbone interact. energy: 0.215 local terms energy: -142.295579 where: bonds (distance) C4'-P energy: -27.247 bonds (distance) P-C4' energy: -23.001 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -38.149 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -540.577540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.577540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.389272 (E_RNA) where: Base-Base interactions energy: -396.163 where: short stacking energy: -143.698 Base-Backbone interact. energy: -0.871 local terms energy: -146.028965 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -27.798 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -42.708 Dist. restrs. and SS energy: 1.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.673 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -522.497084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.497084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.119874 (E_RNA) where: Base-Base interactions energy: -387.868 where: short stacking energy: -139.751 Base-Backbone interact. energy: 3.634 local terms energy: -139.886121 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -28.789 flat angles C4'-P-C4' energy: -34.065 flat angles P-C4'-P energy: -11.906 tors. eta vs tors. theta energy: -40.058 Dist. restrs. and SS energy: 1.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -528.725410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.725410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.575116 (E_RNA) where: Base-Base interactions energy: -393.263 where: short stacking energy: -144.322 Base-Backbone interact. energy: 1.557 local terms energy: -137.868181 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -21.079 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -38.063 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -510.529356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.529356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.243432 (E_RNA) where: Base-Base interactions energy: -367.938 where: short stacking energy: -141.738 Base-Backbone interact. energy: -0.146 local terms energy: -145.159744 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -34.533 Dist. restrs. and SS energy: 2.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -491.009424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.009424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.518421 (E_RNA) where: Base-Base interactions energy: -357.218 where: short stacking energy: -130.182 Base-Backbone interact. energy: 2.937 local terms energy: -139.237932 where: bonds (distance) C4'-P energy: -24.863 bonds (distance) P-C4' energy: -28.801 flat angles C4'-P-C4' energy: -25.898 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -37.433 Dist. restrs. and SS energy: 2.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -475.368068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.368068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.563501 (E_RNA) where: Base-Base interactions energy: -374.013 where: short stacking energy: -135.590 Base-Backbone interact. energy: -0.024 local terms energy: -103.141882 where: bonds (distance) C4'-P energy: -15.310 bonds (distance) P-C4' energy: -12.642 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -9.602 tors. eta vs tors. theta energy: -37.782 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -602.291711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.291711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.694322 (E_RNA) where: Base-Base interactions energy: -436.642 where: short stacking energy: -164.285 Base-Backbone interact. energy: -0.242 local terms energy: -165.810223 where: bonds (distance) C4'-P energy: -31.199 bonds (distance) P-C4' energy: -21.248 flat angles C4'-P-C4' energy: -35.849 flat angles P-C4'-P energy: -25.415 tors. eta vs tors. theta energy: -52.098 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -594.838866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.838866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.017964 (E_RNA) where: Base-Base interactions energy: -432.102 where: short stacking energy: -161.308 Base-Backbone interact. energy: -0.004 local terms energy: -163.479542 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -32.338 flat angles C4'-P-C4' energy: -31.493 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -51.208 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.568 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -587.049081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.049081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.364235 (E_RNA) where: Base-Base interactions energy: -430.284 where: short stacking energy: -162.350 Base-Backbone interact. energy: -0.000 local terms energy: -157.080194 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -21.910 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -49.887 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: 3 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -539.095650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.095650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.377884 (E_RNA) where: Base-Base interactions energy: -406.199 where: short stacking energy: -143.520 Base-Backbone interact. energy: 0.973 local terms energy: -136.152103 where: bonds (distance) C4'-P energy: -28.167 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -24.916 flat angles P-C4'-P energy: -16.710 tors. eta vs tors. theta energy: -39.787 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: 5, replica: 5 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -531.479790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.479790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.111555 (E_RNA) where: Base-Base interactions energy: -389.585 where: short stacking energy: -141.197 Base-Backbone interact. energy: -0.032 local terms energy: -143.494056 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -29.058 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -38.210 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: 6, replica: 9 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -517.194926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.194926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.790610 (E_RNA) where: Base-Base interactions energy: -390.148 where: short stacking energy: -143.627 Base-Backbone interact. energy: 0.272 local terms energy: -127.914623 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -21.833 flat angles C4'-P-C4' energy: -25.452 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -37.739 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: 7, replica: 7 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -513.121415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.121415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.531085 (E_RNA) where: Base-Base interactions energy: -388.138 where: short stacking energy: -140.117 Base-Backbone interact. energy: 1.787 local terms energy: -128.179876 where: bonds (distance) C4'-P energy: -17.745 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: -36.319 Dist. restrs. and SS energy: 1.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -480.138174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.138174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.708116 (E_RNA) where: Base-Base interactions energy: -362.231 where: short stacking energy: -127.096 Base-Backbone interact. energy: -0.229 local terms energy: -120.248183 where: bonds (distance) C4'-P energy: -13.336 bonds (distance) P-C4' energy: -23.445 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -18.051 tors. eta vs tors. theta energy: -36.088 Dist. restrs. and SS energy: 2.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -515.795549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.795549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.933254 (E_RNA) where: Base-Base interactions energy: -386.708 where: short stacking energy: -140.867 Base-Backbone interact. energy: 2.269 local terms energy: -132.493855 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -25.443 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -41.442 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: 331 Temperature: 1.350000 Total energy: -461.891688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.891688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.008243 (E_RNA) where: Base-Base interactions energy: -346.500 where: short stacking energy: -125.278 Base-Backbone interact. energy: 1.383 local terms energy: -119.241369 where: bonds (distance) C4'-P energy: -18.916 bonds (distance) P-C4' energy: -22.480 flat angles C4'-P-C4' energy: -23.469 flat angles P-C4'-P energy: -16.534 tors. eta vs tors. theta energy: -37.842 Dist. restrs. and SS energy: 2.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -602.709104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.709104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.211098 (E_RNA) where: Base-Base interactions energy: -437.734 where: short stacking energy: -163.710 Base-Backbone interact. energy: -0.000 local terms energy: -165.476960 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -28.869 flat angles C4'-P-C4' energy: -33.965 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -50.327 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: 8 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -596.144529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.144529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.772518 (E_RNA) where: Base-Base interactions energy: -424.503 where: short stacking energy: -154.212 Base-Backbone interact. energy: -0.001 local terms energy: -172.268886 where: bonds (distance) C4'-P energy: -32.644 bonds (distance) P-C4' energy: -31.600 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -50.441 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: 3, replica: 10 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -584.530517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.530517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.615397 (E_RNA) where: Base-Base interactions energy: -426.820 where: short stacking energy: -157.948 Base-Backbone interact. energy: -0.007 local terms energy: -157.788846 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -19.316 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: -51.230 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: 3 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -542.584804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.584804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.499288 (E_RNA) where: Base-Base interactions energy: -396.587 where: short stacking energy: -141.343 Base-Backbone interact. energy: 1.551 local terms energy: -149.463218 where: bonds (distance) C4'-P energy: -26.995 bonds (distance) P-C4' energy: -28.704 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -42.257 Dist. restrs. and SS energy: 1.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -521.816772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.816772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.755081 (E_RNA) where: Base-Base interactions energy: -385.447 where: short stacking energy: -148.779 Base-Backbone interact. energy: 0.553 local terms energy: -138.860971 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -30.904 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -35.936 Dist. restrs. and SS energy: 1.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -515.399648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.399648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.316247 (E_RNA) where: Base-Base interactions energy: -375.937 where: short stacking energy: -135.460 Base-Backbone interact. energy: -0.607 local terms energy: -139.995259 where: bonds (distance) C4'-P energy: -18.863 bonds (distance) P-C4' energy: -31.437 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -36.498 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -498.854906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.854906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.383542 (E_RNA) where: Base-Base interactions energy: -364.581 where: short stacking energy: -134.199 Base-Backbone interact. energy: 3.309 local terms energy: -140.111510 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -37.437 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: 8, replica: 7 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -511.563689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.563689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.239972 (E_RNA) where: Base-Base interactions energy: -382.553 where: short stacking energy: -134.789 Base-Backbone interact. energy: 2.930 local terms energy: -132.616741 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -15.938 tors. eta vs tors. theta energy: -36.545 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -487.588326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.588326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.354555 (E_RNA) where: Base-Base interactions energy: -364.229 where: short stacking energy: -121.827 Base-Backbone interact. energy: 1.137 local terms energy: -125.262415 where: bonds (distance) C4'-P energy: -25.545 bonds (distance) P-C4' energy: -30.602 flat angles C4'-P-C4' energy: -20.087 flat angles P-C4'-P energy: -13.280 tors. eta vs tors. theta energy: -35.749 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: 10, replica: 6 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -500.659141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.659141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.886125 (E_RNA) where: Base-Base interactions energy: -368.259 where: short stacking energy: -143.455 Base-Backbone interact. energy: -0.875 local terms energy: -134.752492 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -42.575 Dist. restrs. and SS energy: 3.227 (S_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: 333 Temperature: 0.900000 Total energy: -606.960275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.960275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.104065 (E_RNA) where: Base-Base interactions energy: -439.860 where: short stacking energy: -164.066 Base-Backbone interact. energy: -0.011 local terms energy: -167.233503 where: bonds (distance) C4'-P energy: -30.336 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -25.463 tors. eta vs tors. theta energy: -50.450 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -591.170686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.170686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.701884 (E_RNA) where: Base-Base interactions energy: -427.950 where: short stacking energy: -159.234 Base-Backbone interact. energy: -0.001 local terms energy: -163.751412 where: bonds (distance) C4'-P energy: -30.825 bonds (distance) P-C4' energy: -29.511 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -50.728 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -581.398932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.398932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.649523 (E_RNA) where: Base-Base interactions energy: -423.345 where: short stacking energy: -156.961 Base-Backbone interact. energy: -0.001 local terms energy: -158.304358 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -29.258 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -50.259 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -528.180963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.180963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.385494 (E_RNA) where: Base-Base interactions energy: -397.750 where: short stacking energy: -144.840 Base-Backbone interact. energy: 0.776 local terms energy: -132.412146 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -34.895 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -541.917407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.917407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.153673 (E_RNA) where: Base-Base interactions energy: -406.492 where: short stacking energy: -143.896 Base-Backbone interact. energy: 0.420 local terms energy: -137.082004 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -29.887 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -18.816 tors. eta vs tors. theta energy: -36.775 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: 6, replica: 9 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -520.598629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.598629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.210167 (E_RNA) where: Base-Base interactions energy: -402.458 where: short stacking energy: -147.702 Base-Backbone interact. energy: -0.977 local terms energy: -117.775096 where: bonds (distance) C4'-P energy: -20.913 bonds (distance) P-C4' energy: -21.285 flat angles C4'-P-C4' energy: -22.353 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -36.041 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -505.165786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.165786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.377732 (E_RNA) where: Base-Base interactions energy: -384.260 where: short stacking energy: -137.374 Base-Backbone interact. energy: -0.623 local terms energy: -122.495177 where: bonds (distance) C4'-P energy: -21.343 bonds (distance) P-C4' energy: -22.209 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -13.708 tors. eta vs tors. theta energy: -36.214 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: 8, replica: 1 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -501.251069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.251069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.666442 (E_RNA) where: Base-Base interactions energy: -376.766 where: short stacking energy: -130.075 Base-Backbone interact. energy: -0.414 local terms energy: -124.485995 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -25.881 flat angles P-C4'-P energy: -14.338 tors. eta vs tors. theta energy: -36.886 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: 9, replica: 7 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -482.724513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.724513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.680056 (E_RNA) where: Base-Base interactions energy: -355.193 where: short stacking energy: -133.493 Base-Backbone interact. energy: 1.018 local terms energy: -131.504782 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -20.860 flat angles C4'-P-C4' energy: -23.675 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -37.034 Dist. restrs. and SS energy: 2.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -491.973508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.973508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.647625 (E_RNA) where: Base-Base interactions energy: -366.956 where: short stacking energy: -129.916 Base-Backbone interact. energy: -0.246 local terms energy: -128.445315 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -16.452 flat angles C4'-P-C4' energy: -26.433 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -38.120 Dist. restrs. and SS energy: 3.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -603.448158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.448158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.476094 (E_RNA) where: Base-Base interactions energy: -447.229 where: short stacking energy: -168.586 Base-Backbone interact. energy: -0.000 local terms energy: -156.441742 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: -51.495 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -596.654729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.654729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.009816 (E_RNA) where: Base-Base interactions energy: -432.563 where: short stacking energy: -165.539 Base-Backbone interact. energy: -0.007 local terms energy: -164.439540 where: bonds (distance) C4'-P energy: -30.018 bonds (distance) P-C4' energy: -30.230 flat angles C4'-P-C4' energy: -34.173 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -47.866 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -590.780709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.780709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.900270 (E_RNA) where: Base-Base interactions energy: -422.621 where: short stacking energy: -163.830 Base-Backbone interact. energy: -0.001 local terms energy: -168.277932 where: bonds (distance) C4'-P energy: -27.913 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -35.142 flat angles P-C4'-P energy: -26.776 tors. eta vs tors. theta energy: -52.127 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -537.253715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.253715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.642663 (E_RNA) where: Base-Base interactions energy: -403.779 where: short stacking energy: -147.023 Base-Backbone interact. energy: -0.352 local terms energy: -134.511184 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -22.716 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -36.279 Dist. restrs. and SS energy: 1.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -543.897971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.897971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.766675 (E_RNA) where: Base-Base interactions energy: -400.948 where: short stacking energy: -139.536 Base-Backbone interact. energy: 0.241 local terms energy: -144.523089 where: bonds (distance) C4'-P energy: -25.081 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -39.430 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -530.288957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.288957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.289836 (E_RNA) where: Base-Base interactions energy: -397.671 where: short stacking energy: -141.097 Base-Backbone interact. energy: 1.405 local terms energy: -135.023382 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -26.890 flat angles P-C4'-P energy: -16.945 tors. eta vs tors. theta energy: -38.335 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -530.920104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.920104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.906783 (E_RNA) where: Base-Base interactions energy: -391.957 where: short stacking energy: -139.551 Base-Backbone interact. energy: 0.045 local terms energy: -140.345131 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -26.952 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -37.594 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -489.293874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.293874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.942052 (E_RNA) where: Base-Base interactions energy: -357.839 where: short stacking energy: -128.543 Base-Backbone interact. energy: 1.231 local terms energy: -135.333821 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -30.432 flat angles C4'-P-C4' energy: -22.384 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -34.485 Dist. restrs. and SS energy: 2.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -509.494329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.494329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.374229 (E_RNA) where: Base-Base interactions energy: -384.750 where: short stacking energy: -138.966 Base-Backbone interact. energy: 0.107 local terms energy: -126.731888 where: bonds (distance) C4'-P energy: -23.976 bonds (distance) P-C4' energy: -22.219 flat angles C4'-P-C4' energy: -26.421 flat angles P-C4'-P energy: -15.173 tors. eta vs tors. theta energy: -38.943 Dist. restrs. and SS energy: 1.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -495.120479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.120479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.296826 (E_RNA) where: Base-Base interactions energy: -363.145 where: short stacking energy: -132.426 Base-Backbone interact. energy: 0.984 local terms energy: -134.136496 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -22.661 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -38.954 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -601.332447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.332447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.544948 (E_RNA) where: Base-Base interactions energy: -433.139 where: short stacking energy: -166.885 Base-Backbone interact. energy: -0.575 local terms energy: -167.830447 where: bonds (distance) C4'-P energy: -30.309 bonds (distance) P-C4' energy: -30.291 flat angles C4'-P-C4' energy: -33.726 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -50.627 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -587.898213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.898213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.069847 (E_RNA) where: Base-Base interactions energy: -432.339 where: short stacking energy: -165.773 Base-Backbone interact. energy: -0.001 local terms energy: -155.730387 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -33.002 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -50.350 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -588.239925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.239925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.901122 (E_RNA) where: Base-Base interactions energy: -428.162 where: short stacking energy: -162.512 Base-Backbone interact. energy: -0.000 local terms energy: -160.738622 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -34.547 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -48.647 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -551.246753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.246753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.531013 (E_RNA) where: Base-Base interactions energy: -410.585 where: short stacking energy: -147.491 Base-Backbone interact. energy: 0.221 local terms energy: -141.171901 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -16.544 tors. eta vs tors. theta energy: -39.106 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -526.688036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.688036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.728937 (E_RNA) where: Base-Base interactions energy: -386.273 where: short stacking energy: -142.442 Base-Backbone interact. energy: 0.162 local terms energy: -141.617977 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -38.181 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -531.087603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.087603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.720918 (E_RNA) where: Base-Base interactions energy: -404.154 where: short stacking energy: -142.352 Base-Backbone interact. energy: 4.589 local terms energy: -133.155781 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -26.540 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -39.522 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: 7, replica: 1 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -532.045968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.045968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.343058 (E_RNA) where: Base-Base interactions energy: -400.388 where: short stacking energy: -153.283 Base-Backbone interact. energy: 2.565 local terms energy: -135.520444 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -20.944 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -37.928 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -515.400915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.400915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.934583 (E_RNA) where: Base-Base interactions energy: -380.287 where: short stacking energy: -135.639 Base-Backbone interact. energy: 4.250 local terms energy: -139.897288 where: bonds (distance) C4'-P energy: -23.347 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -25.947 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -42.056 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -499.225079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.225079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.061370 (E_RNA) where: Base-Base interactions energy: -358.366 where: short stacking energy: -123.538 Base-Backbone interact. energy: -0.540 local terms energy: -141.155479 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -36.767 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -477.018775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.018775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.259324 (E_RNA) where: Base-Base interactions energy: -349.606 where: short stacking energy: -121.544 Base-Backbone interact. energy: 0.435 local terms energy: -131.087986 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -21.805 flat angles C4'-P-C4' energy: -22.702 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -36.978 Dist. restrs. and SS energy: 3.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -600.911642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.911642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.092910 (E_RNA) where: Base-Base interactions energy: -439.293 where: short stacking energy: -164.922 Base-Backbone interact. energy: -0.001 local terms energy: -161.799691 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -30.960 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -49.040 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -588.637181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.637181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.742029 (E_RNA) where: Base-Base interactions energy: -435.261 where: short stacking energy: -161.161 Base-Backbone interact. energy: 0.014 local terms energy: -153.494868 where: bonds (distance) C4'-P energy: -28.567 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -27.139 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -49.036 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: 9 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -560.881035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.881035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.292371 (E_RNA) where: Base-Base interactions energy: -404.181 where: short stacking energy: -142.800 Base-Backbone interact. energy: -2.236 local terms energy: -154.875408 where: bonds (distance) C4'-P energy: -33.265 bonds (distance) P-C4' energy: -21.569 flat angles C4'-P-C4' energy: -34.875 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -41.198 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -575.981436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.981436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.193906 (E_RNA) where: Base-Base interactions energy: -421.207 where: short stacking energy: -155.913 Base-Backbone interact. energy: -0.005 local terms energy: -154.981540 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -50.074 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: 3 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -548.030343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.030343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.230006 (E_RNA) where: Base-Base interactions energy: -409.163 where: short stacking energy: -148.874 Base-Backbone interact. energy: -0.050 local terms energy: -140.017102 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -24.893 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -38.892 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -519.769670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.769670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.089367 (E_RNA) where: Base-Base interactions energy: -384.450 where: short stacking energy: -141.833 Base-Backbone interact. energy: 0.044 local terms energy: -136.683869 where: bonds (distance) C4'-P energy: -26.063 bonds (distance) P-C4' energy: -27.872 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -16.106 tors. eta vs tors. theta energy: -37.515 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: 7, replica: 6 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -518.750408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.750408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.174855 (E_RNA) where: Base-Base interactions energy: -379.836 where: short stacking energy: -139.573 Base-Backbone interact. energy: -1.870 local terms energy: -138.469217 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -25.689 flat angles P-C4'-P energy: -26.430 tors. eta vs tors. theta energy: -39.401 Dist. restrs. and SS energy: 1.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -484.505855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.505855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.806718 (E_RNA) where: Base-Base interactions energy: -359.126 where: short stacking energy: -131.477 Base-Backbone interact. energy: 3.023 local terms energy: -131.704552 where: bonds (distance) C4'-P energy: -17.495 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -38.169 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: 7 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -513.028761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.028761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.949092 (E_RNA) where: Base-Base interactions energy: -381.580 where: short stacking energy: -138.892 Base-Backbone interact. energy: -0.625 local terms energy: -133.744027 where: bonds (distance) C4'-P energy: -31.236 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -13.531 tors. eta vs tors. theta energy: -36.491 Dist. restrs. and SS energy: 2.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -483.431659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.431659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.155770 (E_RNA) where: Base-Base interactions energy: -354.156 where: short stacking energy: -131.061 Base-Backbone interact. energy: 0.618 local terms energy: -132.617103 where: bonds (distance) C4'-P energy: -17.997 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -27.735 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -39.674 Dist. restrs. and SS energy: 2.724 (S_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: -604.072879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.072879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.223371 (E_RNA) where: Base-Base interactions energy: -440.720 where: short stacking energy: -167.466 Base-Backbone interact. energy: -0.003 local terms energy: -163.499587 where: bonds (distance) C4'-P energy: -26.631 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -34.224 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -51.098 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: 2 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -583.045315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.045315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.142927 (E_RNA) where: Base-Base interactions energy: -422.109 where: short stacking energy: -155.859 Base-Backbone interact. energy: -0.012 local terms energy: -161.554235 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -32.012 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -52.286 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -564.799704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.799704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.945035 (E_RNA) where: Base-Base interactions energy: -417.447 where: short stacking energy: -149.152 Base-Backbone interact. energy: -1.004 local terms energy: -146.494282 where: bonds (distance) C4'-P energy: -21.559 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -41.937 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -563.680234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.680234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.984401 (E_RNA) where: Base-Base interactions energy: -420.654 where: short stacking energy: -158.523 Base-Backbone interact. energy: -0.003 local terms energy: -143.326959 where: bonds (distance) C4'-P energy: -17.276 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -47.705 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -545.743326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.743326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.165553 (E_RNA) where: Base-Base interactions energy: -401.068 where: short stacking energy: -144.420 Base-Backbone interact. energy: -0.490 local terms energy: -145.607854 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -39.757 Dist. restrs. and SS energy: 1.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -537.407538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.407538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.850944 (E_RNA) where: Base-Base interactions energy: -397.882 where: short stacking energy: -146.048 Base-Backbone interact. energy: 0.472 local terms energy: -140.440611 where: bonds (distance) C4'-P energy: -20.283 bonds (distance) P-C4' energy: -31.244 flat angles C4'-P-C4' energy: -28.284 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -39.390 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -521.260302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.260302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.539467 (E_RNA) where: Base-Base interactions energy: -385.887 where: short stacking energy: -144.651 Base-Backbone interact. energy: 1.632 local terms energy: -138.284343 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -24.574 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -37.702 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: 7 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -490.561676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.561676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.512697 (E_RNA) where: Base-Base interactions energy: -376.953 where: short stacking energy: -134.736 Base-Backbone interact. energy: 1.148 local terms energy: -117.707467 where: bonds (distance) C4'-P energy: -20.580 bonds (distance) P-C4' energy: -10.974 flat angles C4'-P-C4' energy: -26.882 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -35.139 Dist. restrs. and SS energy: 2.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -478.883931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.883931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.909903 (E_RNA) where: Base-Base interactions energy: -372.925 where: short stacking energy: -133.139 Base-Backbone interact. energy: 1.340 local terms energy: -111.325087 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -13.489 flat angles C4'-P-C4' energy: -24.743 flat angles P-C4'-P energy: -13.331 tors. eta vs tors. theta energy: -35.373 Dist. restrs. and SS energy: 4.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -450.446909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.446909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.266897 (E_RNA) where: Base-Base interactions energy: -327.563 where: short stacking energy: -117.074 Base-Backbone interact. energy: 1.552 local terms energy: -126.256250 where: bonds (distance) C4'-P energy: -17.598 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -29.147 Dist. restrs. and SS energy: 1.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -595.843226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.843226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.083971 (E_RNA) where: Base-Base interactions energy: -427.890 where: short stacking energy: -163.038 Base-Backbone interact. energy: -0.001 local terms energy: -168.192588 where: bonds (distance) C4'-P energy: -26.585 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -36.763 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -51.742 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: 2 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -588.361130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.361130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.574179 (E_RNA) where: Base-Base interactions energy: -432.375 where: short stacking energy: -160.968 Base-Backbone interact. energy: -0.003 local terms energy: -156.601988 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -49.116 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -589.104317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.104317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.328305 (E_RNA) where: Base-Base interactions energy: -431.075 where: short stacking energy: -162.442 Base-Backbone interact. energy: -0.002 local terms energy: -158.251451 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -27.679 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -51.600 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: 9 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -559.052877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.052877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.747072 (E_RNA) where: Base-Base interactions energy: -411.704 where: short stacking energy: -149.320 Base-Backbone interact. energy: -0.888 local terms energy: -147.154357 where: bonds (distance) C4'-P energy: -26.983 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -39.569 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -545.764372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.764372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.029824 (E_RNA) where: Base-Base interactions energy: -411.656 where: short stacking energy: -151.883 Base-Backbone interact. energy: 0.075 local terms energy: -134.449353 where: bonds (distance) C4'-P energy: -20.942 bonds (distance) P-C4' energy: -18.837 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -39.682 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: 3 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -533.371622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.371622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.732482 (E_RNA) where: Base-Base interactions energy: -402.635 where: short stacking energy: -138.607 Base-Backbone interact. energy: -0.892 local terms energy: -131.205684 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -25.673 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -40.691 Dist. restrs. and SS energy: 1.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -512.135192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.135192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.501307 (E_RNA) where: Base-Base interactions energy: -379.198 where: short stacking energy: -134.354 Base-Backbone interact. energy: -1.262 local terms energy: -132.041084 where: bonds (distance) C4'-P energy: -22.763 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -23.326 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -38.437 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -499.012583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.012583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.798941 (E_RNA) where: Base-Base interactions energy: -375.566 where: short stacking energy: -134.485 Base-Backbone interact. energy: -0.786 local terms energy: -125.446099 where: bonds (distance) C4'-P energy: -18.265 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -25.283 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -34.985 Dist. restrs. and SS energy: 2.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -501.658863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.658863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.351489 (E_RNA) where: Base-Base interactions energy: -374.976 where: short stacking energy: -133.880 Base-Backbone interact. energy: -0.228 local terms energy: -130.147166 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -36.058 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: 10, replica: 4 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -479.600341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.600341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.663358 (E_RNA) where: Base-Base interactions energy: -350.883 where: short stacking energy: -124.882 Base-Backbone interact. energy: -0.666 local terms energy: -130.114596 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -28.162 flat angles P-C4'-P energy: -16.856 tors. eta vs tors. theta energy: -37.200 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: 1, replica: 8 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -602.155826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.155826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.301366 (E_RNA) where: Base-Base interactions energy: -437.186 where: short stacking energy: -163.155 Base-Backbone interact. energy: -0.001 local terms energy: -165.114546 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -30.758 flat angles C4'-P-C4' energy: -33.002 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -50.813 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: 339 Temperature: 0.950000 Total energy: -590.654045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.654045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.943246 (E_RNA) where: Base-Base interactions energy: -428.769 where: short stacking energy: -163.996 Base-Backbone interact. energy: -0.017 local terms energy: -162.157046 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -49.763 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: 2 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -579.171912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.171912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.392473 (E_RNA) where: Base-Base interactions energy: -427.970 where: short stacking energy: -163.068 Base-Backbone interact. energy: -0.171 local terms energy: -151.251143 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -48.130 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -554.029692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.029692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.148551 (E_RNA) where: Base-Base interactions energy: -420.878 where: short stacking energy: -153.896 Base-Backbone interact. energy: -0.489 local terms energy: -132.781709 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -17.213 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -39.227 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: 9 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -546.024717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.024717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.777203 (E_RNA) where: Base-Base interactions energy: -404.414 where: short stacking energy: -146.711 Base-Backbone interact. energy: -0.373 local terms energy: -141.990286 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -40.309 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -522.346149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.346149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.457455 (E_RNA) where: Base-Base interactions energy: -388.381 where: short stacking energy: -140.292 Base-Backbone interact. energy: 2.351 local terms energy: -138.064278 where: bonds (distance) C4'-P energy: -26.638 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -25.421 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -38.300 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -517.664381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.664381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.391397 (E_RNA) where: Base-Base interactions energy: -383.172 where: short stacking energy: -138.192 Base-Backbone interact. energy: -0.409 local terms energy: -135.810368 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -38.470 Dist. restrs. and SS energy: 1.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -507.922449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.922449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.951048 (E_RNA) where: Base-Base interactions energy: -379.540 where: short stacking energy: -131.238 Base-Backbone interact. energy: 1.678 local terms energy: -131.089577 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -26.967 flat angles P-C4'-P energy: -15.423 tors. eta vs tors. theta energy: -36.914 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -496.130815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.130815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.188236 (E_RNA) where: Base-Base interactions energy: -372.093 where: short stacking energy: -138.036 Base-Backbone interact. energy: -0.773 local terms energy: -125.322255 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -19.634 flat angles C4'-P-C4' energy: -25.171 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -38.015 Dist. restrs. and SS energy: 2.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -466.596537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.596537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.913783 (E_RNA) where: Base-Base interactions energy: -345.211 where: short stacking energy: -125.442 Base-Backbone interact. energy: -1.402 local terms energy: -122.301440 where: bonds (distance) C4'-P energy: -14.280 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -27.233 flat angles P-C4'-P energy: -15.683 tors. eta vs tors. theta energy: -37.400 Dist. restrs. and SS energy: 2.317 (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: 10 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -591.877552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.877552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.086786 (E_RNA) where: Base-Base interactions energy: -432.388 where: short stacking energy: -166.960 Base-Backbone interact. energy: -0.001 local terms energy: -159.697437 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -34.026 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -49.135 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -592.060256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.060256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.294784 (E_RNA) where: Base-Base interactions energy: -431.713 where: short stacking energy: -165.048 Base-Backbone interact. energy: -0.001 local terms energy: -160.580983 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -34.456 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: -51.140 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -581.494072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.494072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.695270 (E_RNA) where: Base-Base interactions energy: -420.852 where: short stacking energy: -155.085 Base-Backbone interact. energy: -0.044 local terms energy: -160.798528 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -32.761 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -48.477 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: 6 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -549.394504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.394504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.237005 (E_RNA) where: Base-Base interactions energy: -400.667 where: short stacking energy: -141.808 Base-Backbone interact. energy: 0.602 local terms energy: -150.172196 where: bonds (distance) C4'-P energy: -22.006 bonds (distance) P-C4' energy: -34.569 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -40.724 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -542.187565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.187565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.658280 (E_RNA) where: Base-Base interactions energy: -406.483 where: short stacking energy: -147.707 Base-Backbone interact. energy: -0.913 local terms energy: -135.262300 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -16.432 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -41.838 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: 3 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -526.550508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.550508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.600622 (E_RNA) where: Base-Base interactions energy: -393.914 where: short stacking energy: -140.836 Base-Backbone interact. energy: 1.200 local terms energy: -135.886257 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -25.519 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -40.638 Dist. restrs. and SS energy: 2.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -512.455972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.455972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.809699 (E_RNA) where: Base-Base interactions energy: -383.899 where: short stacking energy: -143.152 Base-Backbone interact. energy: 3.524 local terms energy: -133.434791 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -35.091 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: 7 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -501.001564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.001564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.460201 (E_RNA) where: Base-Base interactions energy: -370.868 where: short stacking energy: -130.748 Base-Backbone interact. energy: 2.804 local terms energy: -134.396736 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -28.437 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -36.558 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: 9, replica: 5 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -491.609906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.609906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.484816 (E_RNA) where: Base-Base interactions energy: -364.062 where: short stacking energy: -138.311 Base-Backbone interact. energy: -0.617 local terms energy: -129.806504 where: bonds (distance) C4'-P energy: -15.878 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -27.234 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -39.152 Dist. restrs. and SS energy: 2.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -489.683368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.683368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.608321 (E_RNA) where: Base-Base interactions energy: -359.709 where: short stacking energy: -126.852 Base-Backbone interact. energy: 0.319 local terms energy: -135.218984 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -27.350 flat angles P-C4'-P energy: -19.455 tors. eta vs tors. theta energy: -37.995 Dist. restrs. and SS energy: 4.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -597.830719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.830719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.151659 (E_RNA) where: Base-Base interactions energy: -437.930 where: short stacking energy: -163.630 Base-Backbone interact. energy: -0.244 local terms energy: -159.977528 where: bonds (distance) C4'-P energy: -28.117 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -33.857 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -49.765 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -598.522738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.522738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.602294 (E_RNA) where: Base-Base interactions energy: -436.513 where: short stacking energy: -165.565 Base-Backbone interact. energy: 1.577 local terms energy: -163.666797 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -28.873 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -51.753 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: 3, replica: 2 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -583.502150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.502150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.932338 (E_RNA) where: Base-Base interactions energy: -428.639 where: short stacking energy: -160.645 Base-Backbone interact. energy: -0.003 local terms energy: -155.290452 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -34.816 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -47.543 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: 6 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -552.295718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.295718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.653709 (E_RNA) where: Base-Base interactions energy: -409.515 where: short stacking energy: -148.684 Base-Backbone interact. energy: 0.402 local terms energy: -143.540729 where: bonds (distance) C4'-P energy: -29.927 bonds (distance) P-C4' energy: -25.415 flat angles C4'-P-C4' energy: -25.668 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -38.267 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -535.980056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.980056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.669344 (E_RNA) where: Base-Base interactions energy: -396.107 where: short stacking energy: -138.826 Base-Backbone interact. energy: 0.152 local terms energy: -141.013008 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -39.921 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -530.411365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.411365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.741277 (E_RNA) where: Base-Base interactions energy: -409.966 where: short stacking energy: -143.184 Base-Backbone interact. energy: 0.606 local terms energy: -122.230412 where: bonds (distance) C4'-P energy: -19.644 bonds (distance) P-C4' energy: -21.607 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -13.774 tors. eta vs tors. theta energy: -36.781 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.849 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -505.960860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.960860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.568871 (E_RNA) where: Base-Base interactions energy: -370.568 where: short stacking energy: -133.883 Base-Backbone interact. energy: -1.238 local terms energy: -136.763141 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -27.161 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -40.093 Dist. restrs. and SS energy: 2.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -495.903735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.903735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.802623 (E_RNA) where: Base-Base interactions energy: -363.641 where: short stacking energy: -130.720 Base-Backbone interact. energy: -0.883 local terms energy: -132.277984 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -22.705 flat angles C4'-P-C4' energy: -25.893 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -38.193 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -488.194091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.194091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.579702 (E_RNA) where: Base-Base interactions energy: -356.696 where: short stacking energy: -131.846 Base-Backbone interact. energy: -0.178 local terms energy: -133.705578 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -23.382 flat angles C4'-P-C4' energy: -27.352 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -38.017 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: 10, replica: 4 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -497.452702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.452702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.709042 (E_RNA) where: Base-Base interactions energy: -373.356 where: short stacking energy: -123.097 Base-Backbone interact. energy: 1.044 local terms energy: -126.396766 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -16.197 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -16.298 tors. eta vs tors. theta energy: -40.147 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -608.187213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.187213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.347685 (E_RNA) where: Base-Base interactions energy: -436.942 where: short stacking energy: -168.055 Base-Backbone interact. energy: -0.041 local terms energy: -171.364406 where: bonds (distance) C4'-P energy: -32.944 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -51.021 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: 10 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -586.554465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.554465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.682820 (E_RNA) where: Base-Base interactions energy: -430.633 where: short stacking energy: -162.634 Base-Backbone interact. energy: -0.242 local terms energy: -155.806929 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -48.947 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -581.276074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.276074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.311887 (E_RNA) where: Base-Base interactions energy: -416.853 where: short stacking energy: -157.588 Base-Backbone interact. energy: -0.000 local terms energy: -168.329736 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -31.740 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -51.367 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.871 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -556.643957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.643957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.217773 (E_RNA) where: Base-Base interactions energy: -410.812 where: short stacking energy: -148.979 Base-Backbone interact. energy: -0.721 local terms energy: -145.684553 where: bonds (distance) C4'-P energy: -26.505 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -36.913 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: 5, replica: 9 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -554.126743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.126743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.787442 (E_RNA) where: Base-Base interactions energy: -409.370 where: short stacking energy: -151.384 Base-Backbone interact. energy: 0.005 local terms energy: -145.422941 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -30.891 flat angles C4'-P-C4' energy: -34.952 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -38.322 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: 6, replica: 3 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -527.640657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.640657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.174944 (E_RNA) where: Base-Base interactions energy: -386.637 where: short stacking energy: -139.989 Base-Backbone interact. energy: -1.620 local terms energy: -141.286480 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -28.496 flat angles P-C4'-P energy: -16.327 tors. eta vs tors. theta energy: -38.806 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.369 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -504.915525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.915525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.437391 (E_RNA) where: Base-Base interactions energy: -386.578 where: short stacking energy: -141.160 Base-Backbone interact. energy: 4.341 local terms energy: -127.200975 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -24.414 flat angles P-C4'-P energy: -15.919 tors. eta vs tors. theta energy: -38.717 Dist. restrs. and SS energy: 4.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -513.254046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.254046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.137704 (E_RNA) where: Base-Base interactions energy: -392.314 where: short stacking energy: -144.350 Base-Backbone interact. energy: -0.802 local terms energy: -122.022469 where: bonds (distance) C4'-P energy: -19.253 bonds (distance) P-C4' energy: -22.551 flat angles C4'-P-C4' energy: -23.423 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -37.479 Dist. restrs. and SS energy: 1.884 (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: 4 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -490.678531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.678531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.077059 (E_RNA) where: Base-Base interactions energy: -371.006 where: short stacking energy: -122.808 Base-Backbone interact. energy: -0.527 local terms energy: -120.543587 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -13.057 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -11.332 tors. eta vs tors. theta energy: -38.582 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: 10, replica: 5 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -505.765370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.765370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.454190 (E_RNA) where: Base-Base interactions energy: -380.077 where: short stacking energy: -134.961 Base-Backbone interact. energy: 0.941 local terms energy: -127.317414 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -23.516 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -35.938 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -609.787315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.787315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.877414 (E_RNA) where: Base-Base interactions energy: -432.036 where: short stacking energy: -161.221 Base-Backbone interact. energy: -0.078 local terms energy: -177.763809 where: bonds (distance) C4'-P energy: -30.143 bonds (distance) P-C4' energy: -34.641 flat angles C4'-P-C4' energy: -34.963 flat angles P-C4'-P energy: -26.463 tors. eta vs tors. theta energy: -51.554 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -590.427633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.427633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.798239 (E_RNA) where: Base-Base interactions energy: -433.309 where: short stacking energy: -160.584 Base-Backbone interact. energy: -0.001 local terms energy: -158.911868 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -30.098 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -49.925 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.423 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -588.159140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.159140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.480832 (E_RNA) where: Base-Base interactions energy: -431.175 where: short stacking energy: -167.522 Base-Backbone interact. energy: 2.207 local terms energy: -159.512983 where: bonds (distance) C4'-P energy: -27.951 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -33.251 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -50.597 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -554.135579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.135579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.652823 (E_RNA) where: Base-Base interactions energy: -407.426 where: short stacking energy: -151.336 Base-Backbone interact. energy: -0.640 local terms energy: -146.586403 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -41.639 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -544.735327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.735327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.587277 (E_RNA) where: Base-Base interactions energy: -409.397 where: short stacking energy: -145.959 Base-Backbone interact. energy: -0.570 local terms energy: -135.620394 where: bonds (distance) C4'-P energy: -27.602 bonds (distance) P-C4' energy: -18.409 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -38.162 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -525.435212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.435212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.130412 (E_RNA) where: Base-Base interactions energy: -386.416 where: short stacking energy: -135.614 Base-Backbone interact. energy: 1.445 local terms energy: -142.159434 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -40.045 Dist. restrs. and SS energy: 1.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -522.754624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.754624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.267442 (E_RNA) where: Base-Base interactions energy: -393.193 where: short stacking energy: -143.244 Base-Backbone interact. energy: 1.358 local terms energy: -131.691560 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -15.027 tors. eta vs tors. theta energy: -39.587 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -493.892893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.892893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.991774 (E_RNA) where: Base-Base interactions energy: -373.555 where: short stacking energy: -132.130 Base-Backbone interact. energy: -1.669 local terms energy: -120.767841 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -24.817 flat angles P-C4'-P energy: -15.640 tors. eta vs tors. theta energy: -35.520 Dist. restrs. and SS energy: 2.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -495.596737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.596737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.928058 (E_RNA) where: Base-Base interactions energy: -380.593 where: short stacking energy: -137.802 Base-Backbone interact. energy: -0.589 local terms energy: -115.746007 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -22.135 flat angles C4'-P-C4' energy: -21.466 flat angles P-C4'-P energy: -11.264 tors. eta vs tors. theta energy: -38.712 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -482.203366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.203366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.164827 (E_RNA) where: Base-Base interactions energy: -369.779 where: short stacking energy: -133.391 Base-Backbone interact. energy: 0.998 local terms energy: -115.383574 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -22.092 flat angles C4'-P-C4' energy: -26.125 flat angles P-C4'-P energy: -12.643 tors. eta vs tors. theta energy: -34.860 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: 1, replica: 2 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -598.365604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.365604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.639922 (E_RNA) where: Base-Base interactions energy: -436.125 where: short stacking energy: -167.027 Base-Backbone interact. energy: -0.000 local terms energy: -165.982752 where: bonds (distance) C4'-P energy: -32.229 bonds (distance) P-C4' energy: -29.773 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -48.987 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.468 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -597.729746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.729746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.860782 (E_RNA) where: Base-Base interactions energy: -443.344 where: short stacking energy: -168.057 Base-Backbone interact. energy: -0.212 local terms energy: -154.305011 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -49.748 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -593.984197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.984197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.115568 (E_RNA) where: Base-Base interactions energy: -436.841 where: short stacking energy: -167.217 Base-Backbone interact. energy: -0.176 local terms energy: -157.098436 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -49.662 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: 9 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -556.174322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.174322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.512509 (E_RNA) where: Base-Base interactions energy: -418.422 where: short stacking energy: -153.389 Base-Backbone interact. energy: -0.665 local terms energy: -137.425532 where: bonds (distance) C4'-P energy: -17.322 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -40.212 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -548.381041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.381041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.052325 (E_RNA) where: Base-Base interactions energy: -406.095 where: short stacking energy: -139.612 Base-Backbone interact. energy: 0.295 local terms energy: -143.252074 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -37.785 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -543.423114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.423114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.396597 (E_RNA) where: Base-Base interactions energy: -402.761 where: short stacking energy: -145.860 Base-Backbone interact. energy: 0.035 local terms energy: -141.670797 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -39.782 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: 7, replica: 4 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -513.696393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.696393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.488397 (E_RNA) where: Base-Base interactions energy: -381.060 where: short stacking energy: -131.148 Base-Backbone interact. energy: 0.408 local terms energy: -135.835768 where: bonds (distance) C4'-P energy: -19.129 bonds (distance) P-C4' energy: -29.077 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -36.964 Dist. restrs. and SS energy: 2.792 (S_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: 344 Temperature: 1.250000 Total energy: -514.137790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.137790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.811091 (E_RNA) where: Base-Base interactions energy: -388.922 where: short stacking energy: -141.750 Base-Backbone interact. energy: 0.723 local terms energy: -126.749199 where: bonds (distance) C4'-P energy: -19.744 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -12.107 tors. eta vs tors. theta energy: -40.236 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -500.975177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.975177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.546696 (E_RNA) where: Base-Base interactions energy: -391.645 where: short stacking energy: -143.498 Base-Backbone interact. energy: 3.646 local terms energy: -113.548049 where: bonds (distance) C4'-P energy: -13.373 bonds (distance) P-C4' energy: -15.967 flat angles C4'-P-C4' energy: -27.794 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -37.893 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: 5 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -470.060893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.060893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.858232 (E_RNA) where: Base-Base interactions energy: -359.680 where: short stacking energy: -129.931 Base-Backbone interact. energy: 0.928 local terms energy: -114.106393 where: bonds (distance) C4'-P energy: -15.863 bonds (distance) P-C4' energy: -18.617 flat angles C4'-P-C4' energy: -20.990 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -35.581 Dist. restrs. and SS energy: 2.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -606.347972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.347972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.709021 (E_RNA) where: Base-Base interactions energy: -446.722 where: short stacking energy: -171.161 Base-Backbone interact. energy: -0.215 local terms energy: -160.607200 where: bonds (distance) C4'-P energy: -30.131 bonds (distance) P-C4' energy: -21.770 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -53.201 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.835 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -594.198550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.198550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.622831 (E_RNA) where: Base-Base interactions energy: -440.261 where: short stacking energy: -167.818 Base-Backbone interact. energy: -0.001 local terms energy: -154.361466 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -33.456 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -49.619 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -585.871540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.871540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.959263 (E_RNA) where: Base-Base interactions energy: -423.943 where: short stacking energy: -157.373 Base-Backbone interact. energy: -0.001 local terms energy: -162.015160 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -30.997 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -52.231 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -554.954435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.954435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.256876 (E_RNA) where: Base-Base interactions energy: -414.591 where: short stacking energy: -151.632 Base-Backbone interact. energy: -0.747 local terms energy: -139.918416 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -42.326 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -530.392574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.392574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.525372 (E_RNA) where: Base-Base interactions energy: -396.312 where: short stacking energy: -139.897 Base-Backbone interact. energy: 4.687 local terms energy: -139.900099 where: bonds (distance) C4'-P energy: -12.571 bonds (distance) P-C4' energy: -32.901 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -38.792 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -542.147041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.147041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.600715 (E_RNA) where: Base-Base interactions energy: -409.330 where: short stacking energy: -149.570 Base-Backbone interact. energy: -0.106 local terms energy: -135.164453 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -21.190 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -39.972 Dist. restrs. and SS energy: 2.454 (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: 4 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -514.889517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.889517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.206701 (E_RNA) where: Base-Base interactions energy: -377.396 where: short stacking energy: -134.596 Base-Backbone interact. energy: 0.539 local terms energy: -139.468302 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -37.726 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -526.398269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.398269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.581095 (E_RNA) where: Base-Base interactions energy: -397.041 where: short stacking energy: -138.967 Base-Backbone interact. energy: 0.649 local terms energy: -131.188734 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -20.222 flat angles C4'-P-C4' energy: -26.188 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -39.542 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -485.755815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.755815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.418615 (E_RNA) where: Base-Base interactions energy: -355.185 where: short stacking energy: -128.329 Base-Backbone interact. energy: 1.787 local terms energy: -136.020790 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -25.251 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -33.690 Dist. restrs. and SS energy: 3.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -482.432161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.432161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.024279 (E_RNA) where: Base-Base interactions energy: -357.795 where: short stacking energy: -130.427 Base-Backbone interact. energy: 1.932 local terms energy: -131.161251 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -18.574 flat angles C4'-P-C4' energy: -26.473 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -40.178 Dist. restrs. and SS energy: 4.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -602.825868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.825868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.175998 (E_RNA) where: Base-Base interactions energy: -436.422 where: short stacking energy: -169.155 Base-Backbone interact. energy: -0.042 local terms energy: -166.712471 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -35.343 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -51.395 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -592.595023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.595023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.661873 (E_RNA) where: Base-Base interactions energy: -430.166 where: short stacking energy: -160.360 Base-Backbone interact. energy: -0.282 local terms energy: -163.360722 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -32.586 flat angles C4'-P-C4' energy: -33.729 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -49.752 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.147 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -564.574643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.574643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.686111 (E_RNA) where: Base-Base interactions energy: -418.169 where: short stacking energy: -146.104 Base-Backbone interact. energy: -1.089 local terms energy: -145.428040 where: bonds (distance) C4'-P energy: -30.938 bonds (distance) P-C4' energy: -19.732 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -40.347 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -577.150692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.150692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.683357 (E_RNA) where: Base-Base interactions energy: -415.636 where: short stacking energy: -157.469 Base-Backbone interact. energy: -0.003 local terms energy: -162.043787 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -31.536 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -49.984 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -535.291273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.291273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.879356 (E_RNA) where: Base-Base interactions energy: -394.187 where: short stacking energy: -140.362 Base-Backbone interact. energy: -0.582 local terms energy: -143.109887 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -26.947 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -41.584 Dist. restrs. and SS energy: 2.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -523.009024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.009024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.652497 (E_RNA) where: Base-Base interactions energy: -397.147 where: short stacking energy: -141.598 Base-Backbone interact. energy: 3.286 local terms energy: -130.790543 where: bonds (distance) C4'-P energy: -13.591 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -42.191 Dist. restrs. and SS energy: 1.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -526.702839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.702839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.053466 (E_RNA) where: Base-Base interactions energy: -393.774 where: short stacking energy: -138.322 Base-Backbone interact. energy: 1.007 local terms energy: -134.286832 where: bonds (distance) C4'-P energy: -17.024 bonds (distance) P-C4' energy: -31.098 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -39.878 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: 4 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -512.426170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.426170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.082886 (E_RNA) where: Base-Base interactions energy: -378.010 where: short stacking energy: -133.314 Base-Backbone interact. energy: -0.619 local terms energy: -134.454067 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -36.179 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: 5 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -493.403112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.403112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.726002 (E_RNA) where: Base-Base interactions energy: -374.660 where: short stacking energy: -135.500 Base-Backbone interact. energy: 1.175 local terms energy: -120.241295 where: bonds (distance) C4'-P energy: -15.851 bonds (distance) P-C4' energy: -23.295 flat angles C4'-P-C4' energy: -29.299 flat angles P-C4'-P energy: -15.150 tors. eta vs tors. theta energy: -36.646 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: 10, replica: 7 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -481.828128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.828128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.261656 (E_RNA) where: Base-Base interactions energy: -355.108 where: short stacking energy: -127.281 Base-Backbone interact. energy: -0.092 local terms energy: -130.061444 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -26.745 flat angles P-C4'-P energy: -14.405 tors. eta vs tors. theta energy: -34.624 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: 1, replica: 8 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -601.305647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.305647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.860810 (E_RNA) where: Base-Base interactions energy: -432.627 where: short stacking energy: -163.129 Base-Backbone interact. energy: -0.360 local terms energy: -168.873608 where: bonds (distance) C4'-P energy: -30.617 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -34.518 flat angles P-C4'-P energy: -25.805 tors. eta vs tors. theta energy: -52.361 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: 2, replica: 9 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -565.640167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.640167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.363412 (E_RNA) where: Base-Base interactions energy: -414.687 where: short stacking energy: -150.138 Base-Backbone interact. energy: 1.113 local terms energy: -152.790024 where: bonds (distance) C4'-P energy: -33.468 bonds (distance) P-C4' energy: -22.698 flat angles C4'-P-C4' energy: -34.173 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -42.065 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -576.393752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.393752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.659889 (E_RNA) where: Base-Base interactions energy: -427.282 where: short stacking energy: -158.515 Base-Backbone interact. energy: -0.002 local terms energy: -152.491614 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -25.484 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -48.425 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.116 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -580.859432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.859432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.554511 (E_RNA) where: Base-Base interactions energy: -420.833 where: short stacking energy: -158.597 Base-Backbone interact. energy: 0.462 local terms energy: -161.183117 where: bonds (distance) C4'-P energy: -29.949 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -51.674 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -535.564663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.564663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.483735 (E_RNA) where: Base-Base interactions energy: -396.329 where: short stacking energy: -145.860 Base-Backbone interact. energy: 1.013 local terms energy: -141.167774 where: bonds (distance) C4'-P energy: -23.194 bonds (distance) P-C4' energy: -21.727 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -41.744 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: 6, replica: 1 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -520.401073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.401073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.443700 (E_RNA) where: Base-Base interactions energy: -383.212 where: short stacking energy: -138.926 Base-Backbone interact. energy: -0.231 local terms energy: -139.000976 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -38.013 Dist. restrs. and SS energy: 2.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -514.960306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.960306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.643829 (E_RNA) where: Base-Base interactions energy: -380.263 where: short stacking energy: -141.148 Base-Backbone interact. energy: 0.232 local terms energy: -136.612323 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -22.218 flat angles C4'-P-C4' energy: -25.734 flat angles P-C4'-P energy: -26.376 tors. eta vs tors. theta energy: -38.232 Dist. restrs. and SS energy: 1.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -504.849726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.849726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.238242 (E_RNA) where: Base-Base interactions energy: -373.856 where: short stacking energy: -141.110 Base-Backbone interact. energy: 1.654 local terms energy: -136.036364 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -22.751 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -37.693 Dist. restrs. and SS energy: 3.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -502.827560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.827560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.804137 (E_RNA) where: Base-Base interactions energy: -370.093 where: short stacking energy: -133.407 Base-Backbone interact. energy: -1.219 local terms energy: -134.596213 where: bonds (distance) C4'-P energy: -18.571 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -37.984 Dist. restrs. and SS energy: 1.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.104 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -491.039897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.039897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.459105 (E_RNA) where: Base-Base interactions energy: -367.994 where: short stacking energy: -132.210 Base-Backbone interact. energy: 3.110 local terms energy: -128.575064 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -26.750 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -37.939 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: 8 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -602.355714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.355714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.724333 (E_RNA) where: Base-Base interactions energy: -440.618 where: short stacking energy: -171.145 Base-Backbone interact. energy: -0.001 local terms energy: -162.106063 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -29.789 flat angles C4'-P-C4' energy: -35.172 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -49.551 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -566.568319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.568319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.991507 (E_RNA) where: Base-Base interactions energy: -422.163 where: short stacking energy: -149.168 Base-Backbone interact. energy: -0.627 local terms energy: -144.553921 where: bonds (distance) C4'-P energy: -19.337 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -33.147 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -40.152 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -584.130128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.130128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.611319 (E_RNA) where: Base-Base interactions energy: -417.952 where: short stacking energy: -158.164 Base-Backbone interact. energy: -0.122 local terms energy: -166.537339 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -30.279 flat angles C4'-P-C4' energy: -33.391 flat angles P-C4'-P energy: -25.173 tors. eta vs tors. theta energy: -51.107 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -580.305990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.305990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.563113 (E_RNA) where: Base-Base interactions energy: -425.322 where: short stacking energy: -163.609 Base-Backbone interact. energy: 0.640 local terms energy: -156.062864 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -31.852 flat angles C4'-P-C4' energy: -25.947 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -51.180 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -549.685182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.685182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.480677 (E_RNA) where: Base-Base interactions energy: -409.071 where: short stacking energy: -150.076 Base-Backbone interact. energy: 0.679 local terms energy: -142.088519 where: bonds (distance) C4'-P energy: -21.376 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -41.707 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -517.084273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.084273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.689726 (E_RNA) where: Base-Base interactions energy: -382.349 where: short stacking energy: -136.947 Base-Backbone interact. energy: -0.078 local terms energy: -135.263368 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -22.923 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -39.894 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -514.178061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.178061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.539335 (E_RNA) where: Base-Base interactions energy: -386.986 where: short stacking energy: -139.627 Base-Backbone interact. energy: 1.126 local terms energy: -130.678997 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -20.858 flat angles P-C4'-P energy: -17.284 tors. eta vs tors. theta energy: -39.301 Dist. restrs. and SS energy: 2.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -495.273160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.273160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.819725 (E_RNA) where: Base-Base interactions energy: -389.843 where: short stacking energy: -140.676 Base-Backbone interact. energy: 1.652 local terms energy: -109.628711 where: bonds (distance) C4'-P energy: -18.771 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -22.562 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: -35.709 Dist. restrs. and SS energy: 2.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -491.975817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.975817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.885051 (E_RNA) where: Base-Base interactions energy: -365.145 where: short stacking energy: -139.345 Base-Backbone interact. energy: -0.694 local terms energy: -130.046061 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -15.042 tors. eta vs tors. theta energy: -37.971 Dist. restrs. and SS energy: 3.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -482.818278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.818278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.291503 (E_RNA) where: Base-Base interactions energy: -365.412 where: short stacking energy: -134.050 Base-Backbone interact. energy: -1.454 local terms energy: -120.077227 where: bonds (distance) C4'-P energy: -13.423 bonds (distance) P-C4' energy: -16.210 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -36.846 Dist. restrs. and SS energy: 2.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.651 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -599.671614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.671614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.276177 (E_RNA) where: Base-Base interactions energy: -433.939 where: short stacking energy: -166.566 Base-Backbone interact. energy: -0.001 local terms energy: -166.336965 where: bonds (distance) C4'-P energy: -33.211 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -49.436 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -603.331407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.331407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.378319 (E_RNA) where: Base-Base interactions energy: -434.573 where: short stacking energy: -167.711 Base-Backbone interact. energy: -0.003 local terms energy: -168.803104 where: bonds (distance) C4'-P energy: -28.466 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -33.616 flat angles P-C4'-P energy: -28.555 tors. eta vs tors. theta energy: -50.486 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: 3, replica: 9 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -567.523080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.523080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.765053 (E_RNA) where: Base-Base interactions energy: -421.373 where: short stacking energy: -151.466 Base-Backbone interact. energy: -1.709 local terms energy: -144.682612 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -24.990 tors. eta vs tors. theta energy: -41.195 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: 6 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -548.349665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.349665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.518991 (E_RNA) where: Base-Base interactions energy: -399.512 where: short stacking energy: -143.892 Base-Backbone interact. energy: -1.515 local terms energy: -147.491617 where: bonds (distance) C4'-P energy: -29.469 bonds (distance) P-C4' energy: -21.619 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -26.122 tors. eta vs tors. theta energy: -39.945 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: 2 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -567.640380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.640380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.114547 (E_RNA) where: Base-Base interactions energy: -415.775 where: short stacking energy: -155.349 Base-Backbone interact. energy: -0.002 local terms energy: -152.337456 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -19.220 tors. eta vs tors. theta energy: -50.471 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: 349 Temperature: 1.150000 Total energy: -528.684930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.684930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.375925 (E_RNA) where: Base-Base interactions energy: -396.111 where: short stacking energy: -140.694 Base-Backbone interact. energy: -0.904 local terms energy: -132.361150 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -16.325 tors. eta vs tors. theta energy: -37.599 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: 7, replica: 1 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -519.573193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.573193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.957253 (E_RNA) where: Base-Base interactions energy: -378.901 where: short stacking energy: -134.338 Base-Backbone interact. energy: -1.910 local terms energy: -139.146159 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -34.161 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -39.253 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -515.421339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.421339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.057936 (E_RNA) where: Base-Base interactions energy: -382.988 where: short stacking energy: -135.781 Base-Backbone interact. energy: 2.500 local terms energy: -135.570636 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -22.250 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -38.303 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -502.758140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.758140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.786635 (E_RNA) where: Base-Base interactions energy: -381.878 where: short stacking energy: -135.133 Base-Backbone interact. energy: 1.791 local terms energy: -123.699486 where: bonds (distance) C4'-P energy: -18.695 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -27.750 flat angles P-C4'-P energy: -13.885 tors. eta vs tors. theta energy: -37.628 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -477.178409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.178409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.619472 (E_RNA) where: Base-Base interactions energy: -367.376 where: short stacking energy: -124.484 Base-Backbone interact. energy: 4.476 local terms energy: -118.455411 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -16.391 flat angles C4'-P-C4' energy: -25.381 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -37.736 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.735 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -598.055870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.055870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.240100 (E_RNA) where: Base-Base interactions energy: -429.646 where: short stacking energy: -160.079 Base-Backbone interact. energy: -0.165 local terms energy: -168.428801 where: bonds (distance) C4'-P energy: -30.823 bonds (distance) P-C4' energy: -31.774 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -48.431 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -590.105883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.105883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.543406 (E_RNA) where: Base-Base interactions energy: -427.779 where: short stacking energy: -159.018 Base-Backbone interact. energy: -0.000 local terms energy: -162.763556 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -51.980 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -558.718261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.718261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.095481 (E_RNA) where: Base-Base interactions energy: -402.930 where: short stacking energy: -144.035 Base-Backbone interact. energy: -0.675 local terms energy: -155.490702 where: bonds (distance) C4'-P energy: -31.463 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -25.464 tors. eta vs tors. theta energy: -39.791 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: 6 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -554.480417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.480417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.952698 (E_RNA) where: Base-Base interactions energy: -404.153 where: short stacking energy: -151.641 Base-Backbone interact. energy: 2.381 local terms energy: -153.181076 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -30.410 flat angles C4'-P-C4' energy: -33.128 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -43.215 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -575.621581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.621581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.732878 (E_RNA) where: Base-Base interactions energy: -425.312 where: short stacking energy: -155.897 Base-Backbone interact. energy: -0.209 local terms energy: -150.211122 where: bonds (distance) C4'-P energy: -29.308 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -49.654 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: 5 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -531.106177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.106177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.819060 (E_RNA) where: Base-Base interactions energy: -395.489 where: short stacking energy: -148.716 Base-Backbone interact. energy: 0.556 local terms energy: -138.885562 where: bonds (distance) C4'-P energy: -15.656 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -42.994 Dist. restrs. and SS energy: 2.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -519.302063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.302063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.880770 (E_RNA) where: Base-Base interactions energy: -389.319 where: short stacking energy: -133.802 Base-Backbone interact. energy: -0.285 local terms energy: -130.276708 where: bonds (distance) C4'-P energy: -12.513 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -37.094 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -509.930423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.930423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.408585 (E_RNA) where: Base-Base interactions energy: -381.986 where: short stacking energy: -144.542 Base-Backbone interact. energy: -0.306 local terms energy: -129.116006 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -21.082 flat angles C4'-P-C4' energy: -24.978 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -38.894 Dist. restrs. and SS energy: 1.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -498.998989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.998989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.531722 (E_RNA) where: Base-Base interactions energy: -368.794 where: short stacking energy: -133.465 Base-Backbone interact. energy: 2.743 local terms energy: -135.479984 where: bonds (distance) C4'-P energy: -23.798 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -16.025 tors. eta vs tors. theta energy: -41.711 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: 10, replica: 4 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -503.024767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.024767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.143138 (E_RNA) where: Base-Base interactions energy: -366.571 where: short stacking energy: -138.243 Base-Backbone interact. energy: 1.981 local terms energy: -139.748125 where: bonds (distance) C4'-P energy: -26.407 bonds (distance) P-C4' energy: -16.970 flat angles C4'-P-C4' energy: -34.277 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -40.635 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -603.356922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.356922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.805917 (E_RNA) where: Base-Base interactions energy: -437.190 where: short stacking energy: -171.127 Base-Backbone interact. energy: -0.007 local terms energy: -166.609014 where: bonds (distance) C4'-P energy: -29.183 bonds (distance) P-C4' energy: -29.427 flat angles C4'-P-C4' energy: -34.752 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -48.364 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -597.701832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.701832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.178399 (E_RNA) where: Base-Base interactions energy: -422.998 where: short stacking energy: -157.272 Base-Backbone interact. energy: -0.123 local terms energy: -175.057386 where: bonds (distance) C4'-P energy: -30.735 bonds (distance) P-C4' energy: -28.783 flat angles C4'-P-C4' energy: -34.847 flat angles P-C4'-P energy: -27.551 tors. eta vs tors. theta energy: -53.141 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: 9 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -559.733006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.733006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.255072 (E_RNA) where: Base-Base interactions energy: -414.931 where: short stacking energy: -154.323 Base-Backbone interact. energy: 1.152 local terms energy: -146.475892 where: bonds (distance) C4'-P energy: -33.009 bonds (distance) P-C4' energy: -22.622 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -38.824 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -573.641471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.641471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.893193 (E_RNA) where: Base-Base interactions energy: -421.788 where: short stacking energy: -158.212 Base-Backbone interact. energy: -0.020 local terms energy: -152.773997 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -25.824 flat angles C4'-P-C4' energy: -28.109 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -50.814 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -541.048567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.048567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.734789 (E_RNA) where: Base-Base interactions energy: -408.872 where: short stacking energy: -150.764 Base-Backbone interact. energy: -0.533 local terms energy: -132.330043 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -20.658 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -39.836 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: 6, replica: 3 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -541.685159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.685159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.974034 (E_RNA) where: Base-Base interactions energy: -395.510 where: short stacking energy: -140.159 Base-Backbone interact. energy: -0.358 local terms energy: -148.106204 where: bonds (distance) C4'-P energy: -26.481 bonds (distance) P-C4' energy: -30.876 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -39.701 Dist. restrs. and SS energy: 2.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -532.075183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.075183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.859100 (E_RNA) where: Base-Base interactions energy: -395.924 where: short stacking energy: -142.263 Base-Backbone interact. energy: 0.177 local terms energy: -137.112527 where: bonds (distance) C4'-P energy: -31.663 bonds (distance) P-C4' energy: -17.984 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -40.282 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -512.736652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.736652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.691475 (E_RNA) where: Base-Base interactions energy: -383.529 where: short stacking energy: -134.928 Base-Backbone interact. energy: 3.525 local terms energy: -133.687310 where: bonds (distance) C4'-P energy: -14.360 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -36.573 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: 9, replica: 1 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -510.522744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.522744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.302732 (E_RNA) where: Base-Base interactions energy: -373.924 where: short stacking energy: -138.765 Base-Backbone interact. energy: 0.511 local terms energy: -139.889527 where: bonds (distance) C4'-P energy: -24.879 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -28.085 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -39.597 Dist. restrs. and SS energy: 2.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -501.661262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.661262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.678958 (E_RNA) where: Base-Base interactions energy: -371.624 where: short stacking energy: -130.582 Base-Backbone interact. energy: -0.993 local terms energy: -131.061893 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -19.847 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -39.502 Dist. restrs. and SS energy: 2.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -601.690445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.690445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.785550 (E_RNA) where: Base-Base interactions energy: -434.390 where: short stacking energy: -164.334 Base-Backbone interact. energy: -0.042 local terms energy: -167.353355 where: bonds (distance) C4'-P energy: -29.981 bonds (distance) P-C4' energy: -31.932 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -52.606 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: 8 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -593.253245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.253245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.558073 (E_RNA) where: Base-Base interactions energy: -425.489 where: short stacking energy: -164.773 Base-Backbone interact. energy: -0.004 local terms energy: -168.065616 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -32.278 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -52.299 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: 3, replica: 2 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -593.316627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.316627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.638563 (E_RNA) where: Base-Base interactions energy: -427.454 where: short stacking energy: -162.638 Base-Backbone interact. energy: -0.009 local terms energy: -167.184837 where: bonds (distance) C4'-P energy: -29.471 bonds (distance) P-C4' energy: -31.038 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -49.264 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.009 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -560.187265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.187265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.677740 (E_RNA) where: Base-Base interactions energy: -416.201 where: short stacking energy: -150.481 Base-Backbone interact. energy: -1.782 local terms energy: -142.695094 where: bonds (distance) C4'-P energy: -20.619 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -41.467 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -537.467660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.467660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.289554 (E_RNA) where: Base-Base interactions energy: -394.355 where: short stacking energy: -141.210 Base-Backbone interact. energy: 0.431 local terms energy: -144.365723 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -42.282 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -528.712301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.712301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.708051 (E_RNA) where: Base-Base interactions energy: -395.535 where: short stacking energy: -139.347 Base-Backbone interact. energy: -0.488 local terms energy: -133.685155 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -38.815 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -540.856481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.856481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.557188 (E_RNA) where: Base-Base interactions energy: -405.659 where: short stacking energy: -148.219 Base-Backbone interact. energy: -0.994 local terms energy: -134.904423 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -18.548 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -39.685 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -522.287575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.287575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.818668 (E_RNA) where: Base-Base interactions energy: -405.652 where: short stacking energy: -146.580 Base-Backbone interact. energy: -0.350 local terms energy: -116.816777 where: bonds (distance) C4'-P energy: -16.244 bonds (distance) P-C4' energy: -17.126 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -13.901 tors. eta vs tors. theta energy: -40.332 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -514.824232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.824232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.262599 (E_RNA) where: Base-Base interactions energy: -374.826 where: short stacking energy: -140.858 Base-Backbone interact. energy: -0.309 local terms energy: -141.127680 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -39.152 Dist. restrs. and SS energy: 1.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -494.891790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.891790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.012687 (E_RNA) where: Base-Base interactions energy: -371.652 where: short stacking energy: -133.822 Base-Backbone interact. energy: -0.369 local terms energy: -124.132179 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -27.953 flat angles C4'-P-C4' energy: -20.390 flat angles P-C4'-P energy: -12.853 tors. eta vs tors. theta energy: -37.940 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -607.541433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.541433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.722676 (E_RNA) where: Base-Base interactions energy: -441.147 where: short stacking energy: -162.602 Base-Backbone interact. energy: -0.001 local terms energy: -166.574426 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -28.849 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -27.710 tors. eta vs tors. theta energy: -50.142 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -596.895830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.895830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.020016 (E_RNA) where: Base-Base interactions energy: -442.637 where: short stacking energy: -169.908 Base-Backbone interact. energy: -0.005 local terms energy: -154.586424 where: bonds (distance) C4'-P energy: -23.546 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -33.632 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -51.566 Dist. restrs. and SS energy: 0.124 (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: 353 Temperature: 1.000000 Total energy: -574.246450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.246450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.996213 (E_RNA) where: Base-Base interactions energy: -419.705 where: short stacking energy: -158.823 Base-Backbone interact. energy: -0.002 local terms energy: -155.289161 where: bonds (distance) C4'-P energy: -18.519 bonds (distance) P-C4' energy: -30.653 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -50.207 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: 4, replica: 9 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -549.638488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.638488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.983205 (E_RNA) where: Base-Base interactions energy: -398.891 where: short stacking energy: -142.955 Base-Backbone interact. energy: -0.641 local terms energy: -151.451621 where: bonds (distance) C4'-P energy: -31.263 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -33.351 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -41.673 Dist. restrs. and SS energy: 1.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -543.902609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.902609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.348986 (E_RNA) where: Base-Base interactions energy: -401.976 where: short stacking energy: -147.753 Base-Backbone interact. energy: 0.646 local terms energy: -144.019217 where: bonds (distance) C4'-P energy: -25.984 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -34.475 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -42.798 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: 6, replica: 7 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -536.377156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.377156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.768077 (E_RNA) where: Base-Base interactions energy: -392.153 where: short stacking energy: -138.642 Base-Backbone interact. energy: 0.122 local terms energy: -145.736882 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -23.780 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -41.943 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -527.440318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.440318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.764793 (E_RNA) where: Base-Base interactions energy: -386.170 where: short stacking energy: -140.872 Base-Backbone interact. energy: 1.986 local terms energy: -144.581389 where: bonds (distance) C4'-P energy: -25.719 bonds (distance) P-C4' energy: -30.306 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -38.427 Dist. restrs. and SS energy: 1.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -526.529123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.529123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.308716 (E_RNA) where: Base-Base interactions energy: -393.665 where: short stacking energy: -136.227 Base-Backbone interact. energy: 2.089 local terms energy: -135.733239 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -27.407 flat angles P-C4'-P energy: -18.389 tors. eta vs tors. theta energy: -36.462 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -496.297999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.297999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.503614 (E_RNA) where: Base-Base interactions energy: -372.704 where: short stacking energy: -133.117 Base-Backbone interact. energy: 0.031 local terms energy: -125.388914 where: bonds (distance) C4'-P energy: -14.692 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -26.962 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -34.053 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -483.512157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.512157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.195233 (E_RNA) where: Base-Base interactions energy: -355.448 where: short stacking energy: -131.225 Base-Backbone interact. energy: 0.659 local terms energy: -131.406300 where: bonds (distance) C4'-P energy: -18.386 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -34.852 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: 2 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -599.086739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.086739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.390683 (E_RNA) where: Base-Base interactions energy: -435.408 where: short stacking energy: -163.847 Base-Backbone interact. energy: -0.042 local terms energy: -167.923927 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -25.701 tors. eta vs tors. theta energy: -51.118 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.983 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -598.462991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.462991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.769737 (E_RNA) where: Base-Base interactions energy: -434.603 where: short stacking energy: -166.080 Base-Backbone interact. energy: -0.001 local terms energy: -164.165238 where: bonds (distance) C4'-P energy: -30.335 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -51.227 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: 8 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -583.622559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.622559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.155939 (E_RNA) where: Base-Base interactions energy: -427.635 where: short stacking energy: -155.657 Base-Backbone interact. energy: -0.000 local terms energy: -156.997924 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -45.481 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -551.264112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.264112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.548519 (E_RNA) where: Base-Base interactions energy: -405.631 where: short stacking energy: -144.395 Base-Backbone interact. energy: 1.625 local terms energy: -147.542020 where: bonds (distance) C4'-P energy: -29.502 bonds (distance) P-C4' energy: -29.644 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -17.432 tors. eta vs tors. theta energy: -38.748 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -549.956609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.956609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.635227 (E_RNA) where: Base-Base interactions energy: -408.202 where: short stacking energy: -150.850 Base-Backbone interact. energy: -0.058 local terms energy: -143.374870 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -27.665 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -37.366 Dist. restrs. and SS energy: 1.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -524.122744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.122744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.123930 (E_RNA) where: Base-Base interactions energy: -389.817 where: short stacking energy: -148.171 Base-Backbone interact. energy: 0.945 local terms energy: -136.252358 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -20.002 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -39.319 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -533.348125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.348125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.344782 (E_RNA) where: Base-Base interactions energy: -404.958 where: short stacking energy: -146.142 Base-Backbone interact. energy: -0.241 local terms energy: -129.146363 where: bonds (distance) C4'-P energy: -19.159 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -15.019 tors. eta vs tors. theta energy: -38.266 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: 354 Temperature: 1.250000 Total energy: -530.044867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.044867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.823643 (E_RNA) where: Base-Base interactions energy: -393.593 where: short stacking energy: -137.863 Base-Backbone interact. energy: -0.312 local terms energy: -137.375138 where: bonds (distance) C4'-P energy: -23.600 bonds (distance) P-C4' energy: -30.124 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -35.811 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -492.157697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.157697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.979140 (E_RNA) where: Base-Base interactions energy: -368.167 where: short stacking energy: -132.715 Base-Backbone interact. energy: 0.767 local terms energy: -126.579511 where: bonds (distance) C4'-P energy: -15.215 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -26.032 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -39.370 Dist. restrs. and SS energy: 1.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -523.476008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.476008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.194108 (E_RNA) where: Base-Base interactions energy: -394.613 where: short stacking energy: -139.666 Base-Backbone interact. energy: 1.639 local terms energy: -131.220320 where: bonds (distance) C4'-P energy: -18.450 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -37.525 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -607.052808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.052808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.183381 (E_RNA) where: Base-Base interactions energy: -438.847 where: short stacking energy: -165.810 Base-Backbone interact. energy: -0.001 local terms energy: -168.418733 where: bonds (distance) C4'-P energy: -31.473 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -33.754 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -52.177 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -592.511243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.511243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.780081 (E_RNA) where: Base-Base interactions energy: -428.783 where: short stacking energy: -161.864 Base-Backbone interact. energy: -0.001 local terms energy: -163.995998 where: bonds (distance) C4'-P energy: -30.640 bonds (distance) P-C4' energy: -31.365 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -47.139 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -566.970758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.970758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.534954 (E_RNA) where: Base-Base interactions energy: -416.879 where: short stacking energy: -155.935 Base-Backbone interact. energy: -0.002 local terms energy: -152.269914 where: bonds (distance) C4'-P energy: -24.238 bonds (distance) P-C4' energy: -31.381 flat angles C4'-P-C4' energy: -24.577 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -47.055 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.615 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -556.156997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.156997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.525655 (E_RNA) where: Base-Base interactions energy: -420.563 where: short stacking energy: -151.893 Base-Backbone interact. energy: 8.899 local terms energy: -144.862511 where: bonds (distance) C4'-P energy: -31.133 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -16.199 tors. eta vs tors. theta energy: -41.951 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -536.202349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.202349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.260892 (E_RNA) where: Base-Base interactions energy: -393.375 where: short stacking energy: -142.397 Base-Backbone interact. energy: 0.562 local terms energy: -145.447446 where: bonds (distance) C4'-P energy: -26.642 bonds (distance) P-C4' energy: -27.237 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: -39.680 Dist. restrs. and SS energy: 2.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -538.249648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.249648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.992770 (E_RNA) where: Base-Base interactions energy: -399.322 where: short stacking energy: -145.064 Base-Backbone interact. energy: -0.742 local terms energy: -138.929453 where: bonds (distance) C4'-P energy: -30.275 bonds (distance) P-C4' energy: -19.025 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -37.401 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -533.730836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.730836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.311101 (E_RNA) where: Base-Base interactions energy: -401.483 where: short stacking energy: -147.059 Base-Backbone interact. energy: -1.065 local terms energy: -131.762592 where: bonds (distance) C4'-P energy: -20.116 bonds (distance) P-C4' energy: -21.381 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: -38.998 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: 355 Temperature: 1.250000 Total energy: -518.036398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.036398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.425094 (E_RNA) where: Base-Base interactions energy: -385.205 where: short stacking energy: -143.980 Base-Backbone interact. energy: -0.650 local terms energy: -133.569773 where: bonds (distance) C4'-P energy: -12.507 bonds (distance) P-C4' energy: -23.368 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -39.620 Dist. restrs. and SS energy: 1.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -497.586535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.586535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.421073 (E_RNA) where: Base-Base interactions energy: -368.714 where: short stacking energy: -130.560 Base-Backbone interact. energy: 0.135 local terms energy: -133.842819 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -30.438 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -15.367 tors. eta vs tors. theta energy: -36.511 Dist. restrs. and SS energy: 4.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -516.198905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.198905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.458247 (E_RNA) where: Base-Base interactions energy: -377.106 where: short stacking energy: -138.491 Base-Backbone interact. energy: -0.114 local terms energy: -140.238620 where: bonds (distance) C4'-P energy: -24.439 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -40.621 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: 1, replica: 10 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -603.756407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.756407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.094181 (E_RNA) where: Base-Base interactions energy: -440.629 where: short stacking energy: -168.525 Base-Backbone interact. energy: -0.001 local terms energy: -163.464226 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -27.153 tors. eta vs tors. theta energy: -50.161 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -597.377884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.377884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.106012 (E_RNA) where: Base-Base interactions energy: -432.558 where: short stacking energy: -159.591 Base-Backbone interact. energy: -0.004 local terms energy: -165.544861 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -31.556 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -51.649 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: 3, replica: 9 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -566.074181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.074181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.738281 (E_RNA) where: Base-Base interactions energy: -410.229 where: short stacking energy: -148.196 Base-Backbone interact. energy: -1.740 local terms energy: -154.769315 where: bonds (distance) C4'-P energy: -27.277 bonds (distance) P-C4' energy: -31.164 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -41.667 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: 4, replica: 8 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -588.158698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.158698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.400226 (E_RNA) where: Base-Base interactions energy: -434.539 where: short stacking energy: -165.860 Base-Backbone interact. energy: -0.003 local terms energy: -154.564413 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -34.224 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -49.629 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.707 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -544.969670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.969670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.931129 (E_RNA) where: Base-Base interactions energy: -406.718 where: short stacking energy: -145.688 Base-Backbone interact. energy: -0.272 local terms energy: -138.941277 where: bonds (distance) C4'-P energy: -21.661 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -38.407 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: 6, replica: 6 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -538.335098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.335098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.914515 (E_RNA) where: Base-Base interactions energy: -402.742 where: short stacking energy: -139.891 Base-Backbone interact. energy: 4.821 local terms energy: -140.992758 where: bonds (distance) C4'-P energy: -21.161 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -40.250 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: 5 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -531.906866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.906866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.905304 (E_RNA) where: Base-Base interactions energy: -396.305 where: short stacking energy: -139.627 Base-Backbone interact. energy: -0.225 local terms energy: -136.375569 where: bonds (distance) C4'-P energy: -28.443 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -16.306 tors. eta vs tors. theta energy: -38.238 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -528.555838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.555838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.996782 (E_RNA) where: Base-Base interactions energy: -397.850 where: short stacking energy: -141.216 Base-Backbone interact. energy: -1.255 local terms energy: -129.892642 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -14.260 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -40.522 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -486.002570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.002570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.395141 (E_RNA) where: Base-Base interactions energy: -365.953 where: short stacking energy: -134.284 Base-Backbone interact. energy: 1.059 local terms energy: -126.056617 where: bonds (distance) C4'-P energy: -22.907 bonds (distance) P-C4' energy: -21.126 flat angles C4'-P-C4' energy: -27.731 flat angles P-C4'-P energy: -16.029 tors. eta vs tors. theta energy: -38.263 Dist. restrs. and SS energy: 4.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -480.127356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.127356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.399741 (E_RNA) where: Base-Base interactions energy: -362.698 where: short stacking energy: -133.047 Base-Backbone interact. energy: 2.104 local terms energy: -126.805836 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -16.686 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -40.181 Dist. restrs. and SS energy: 7.272 (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: 10 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -600.035303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.035303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.394560 (E_RNA) where: Base-Base interactions energy: -436.065 where: short stacking energy: -162.980 Base-Backbone interact. energy: -0.158 local terms energy: -164.171073 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -30.843 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -49.688 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -597.577950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.577950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.215803 (E_RNA) where: Base-Base interactions energy: -428.252 where: short stacking energy: -160.214 Base-Backbone interact. energy: -0.280 local terms energy: -169.682925 where: bonds (distance) C4'-P energy: -29.349 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -28.300 tors. eta vs tors. theta energy: -51.858 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -554.847179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.847179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.355078 (E_RNA) where: Base-Base interactions energy: -402.199 where: short stacking energy: -142.286 Base-Backbone interact. energy: 3.375 local terms energy: -156.531257 where: bonds (distance) C4'-P energy: -26.544 bonds (distance) P-C4' energy: -29.396 flat angles C4'-P-C4' energy: -34.871 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -40.456 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -556.968803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.968803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.296564 (E_RNA) where: Base-Base interactions energy: -411.356 where: short stacking energy: -148.052 Base-Backbone interact. energy: 2.885 local terms energy: -148.825993 where: bonds (distance) C4'-P energy: -25.657 bonds (distance) P-C4' energy: -28.315 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -38.822 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: 8 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -565.962035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.962035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.241783 (E_RNA) where: Base-Base interactions energy: -424.017 where: short stacking energy: -159.245 Base-Backbone interact. energy: -0.002 local terms energy: -147.345483 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -20.842 flat angles C4'-P-C4' energy: -27.946 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -48.130 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.122 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -524.245365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.245365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.814966 (E_RNA) where: Base-Base interactions energy: -393.925 where: short stacking energy: -136.812 Base-Backbone interact. energy: -0.157 local terms energy: -130.733290 where: bonds (distance) C4'-P energy: -17.164 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -32.555 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: 6 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -539.514365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.514365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.420414 (E_RNA) where: Base-Base interactions energy: -404.991 where: short stacking energy: -147.433 Base-Backbone interact. energy: 5.391 local terms energy: -140.821347 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -33.119 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -42.266 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -511.549375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.549375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.914839 (E_RNA) where: Base-Base interactions energy: -385.039 where: short stacking energy: -143.294 Base-Backbone interact. energy: -0.611 local terms energy: -127.265123 where: bonds (distance) C4'-P energy: -23.189 bonds (distance) P-C4' energy: -18.992 flat angles C4'-P-C4' energy: -25.272 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -39.650 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -474.477145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.477145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.373840 (E_RNA) where: Base-Base interactions energy: -356.128 where: short stacking energy: -131.229 Base-Backbone interact. energy: -1.767 local terms energy: -120.672628 where: bonds (distance) C4'-P energy: -16.185 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -25.057 flat angles P-C4'-P energy: -17.491 tors. eta vs tors. theta energy: -33.176 Dist. restrs. and SS energy: 2.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.194 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -472.177078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.177078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.328474 (E_RNA) where: Base-Base interactions energy: -355.949 where: short stacking energy: -128.046 Base-Backbone interact. energy: 3.507 local terms energy: -121.886020 where: bonds (distance) C4'-P energy: -21.198 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -25.089 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -33.243 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: 1, replica: 2 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -598.280107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.280107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.384253 (E_RNA) where: Base-Base interactions energy: -435.096 where: short stacking energy: -161.580 Base-Backbone interact. energy: -0.017 local terms energy: -163.271586 where: bonds (distance) C4'-P energy: -28.579 bonds (distance) P-C4' energy: -31.216 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -50.923 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -582.776412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.776412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.919523 (E_RNA) where: Base-Base interactions energy: -428.442 where: short stacking energy: -154.865 Base-Backbone interact. energy: -0.002 local terms energy: -154.475593 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: -50.214 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: 7 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -554.960159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.960159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.281298 (E_RNA) where: Base-Base interactions energy: -416.160 where: short stacking energy: -149.609 Base-Backbone interact. energy: -0.567 local terms energy: -138.554129 where: bonds (distance) C4'-P energy: -28.125 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -37.312 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -560.399838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.399838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.992421 (E_RNA) where: Base-Base interactions energy: -412.719 where: short stacking energy: -149.323 Base-Backbone interact. energy: 1.682 local terms energy: -149.955124 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -33.473 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -39.931 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -535.514342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.514342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.953194 (E_RNA) where: Base-Base interactions energy: -407.872 where: short stacking energy: -152.667 Base-Backbone interact. energy: 0.198 local terms energy: -129.278777 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -23.432 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -15.178 tors. eta vs tors. theta energy: -38.477 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -565.134064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.134064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.396692 (E_RNA) where: Base-Base interactions energy: -414.555 where: short stacking energy: -160.566 Base-Backbone interact. energy: -0.001 local terms energy: -156.484911 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -50.150 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.644 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -527.368008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.368008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.844395 (E_RNA) where: Base-Base interactions energy: -386.278 where: short stacking energy: -139.935 Base-Backbone interact. energy: 0.712 local terms energy: -143.278352 where: bonds (distance) C4'-P energy: -18.815 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -34.836 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -41.010 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: 8, replica: 3 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -518.449155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.449155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.918499 (E_RNA) where: Base-Base interactions energy: -383.907 where: short stacking energy: -138.349 Base-Backbone interact. energy: 0.164 local terms energy: -136.175570 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -38.622 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: 9, replica: 1 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -490.709388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.709388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.204260 (E_RNA) where: Base-Base interactions energy: -362.951 where: short stacking energy: -123.213 Base-Backbone interact. energy: 1.779 local terms energy: -132.032828 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -31.662 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: 10, replica: 4 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -475.144193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.144193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.338090 (E_RNA) where: Base-Base interactions energy: -364.963 where: short stacking energy: -132.107 Base-Backbone interact. energy: 0.226 local terms energy: -114.578072 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -20.055 flat angles C4'-P-C4' energy: -19.137 flat angles P-C4'-P energy: -15.593 tors. eta vs tors. theta energy: -35.474 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.977 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -602.194985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.194985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.405335 (E_RNA) where: Base-Base interactions energy: -434.534 where: short stacking energy: -164.687 Base-Backbone interact. energy: -0.001 local terms energy: -167.870750 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -32.178 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -51.968 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -583.123415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.123415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.822803 (E_RNA) where: Base-Base interactions energy: -438.075 where: short stacking energy: -164.326 Base-Backbone interact. energy: -0.001 local terms energy: -145.746284 where: bonds (distance) C4'-P energy: -18.145 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -25.929 tors. eta vs tors. theta energy: -49.233 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: 3, replica: 7 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -545.215486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.215486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.946194 (E_RNA) where: Base-Base interactions energy: -402.590 where: short stacking energy: -145.381 Base-Backbone interact. energy: -1.411 local terms energy: -142.945887 where: bonds (distance) C4'-P energy: -22.788 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -40.141 Dist. restrs. and SS energy: 1.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -546.851365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.851365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.057318 (E_RNA) where: Base-Base interactions energy: -416.459 where: short stacking energy: -146.078 Base-Backbone interact. energy: 0.705 local terms energy: -131.302718 where: bonds (distance) C4'-P energy: -29.668 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -6.137 tors. eta vs tors. theta energy: -38.398 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: 9 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -558.468900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.468900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.301289 (E_RNA) where: Base-Base interactions energy: -415.527 where: short stacking energy: -147.361 Base-Backbone interact. energy: -0.650 local terms energy: -143.124295 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -23.819 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -41.352 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: 6 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -536.675530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.675530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.471934 (E_RNA) where: Base-Base interactions energy: -403.581 where: short stacking energy: -149.338 Base-Backbone interact. energy: 0.492 local terms energy: -134.382701 where: bonds (distance) C4'-P energy: -17.306 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -15.294 tors. eta vs tors. theta energy: -41.298 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: 7, replica: 8 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -555.594037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.594037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.441606 (E_RNA) where: Base-Base interactions energy: -409.232 where: short stacking energy: -155.458 Base-Backbone interact. energy: -0.000 local terms energy: -147.991679 where: bonds (distance) C4'-P energy: -19.565 bonds (distance) P-C4' energy: -29.761 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -48.703 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.782 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -488.164479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.164479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.430966 (E_RNA) where: Base-Base interactions energy: -356.129 where: short stacking energy: -122.280 Base-Backbone interact. energy: -0.506 local terms energy: -134.796050 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -29.362 flat angles C4'-P-C4' energy: -27.623 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: -34.080 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: 9, replica: 3 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -504.031493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.031493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.876183 (E_RNA) where: Base-Base interactions energy: -376.710 where: short stacking energy: -138.763 Base-Backbone interact. energy: 4.652 local terms energy: -134.818778 where: bonds (distance) C4'-P energy: -20.941 bonds (distance) P-C4' energy: -29.813 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -18.163 tors. eta vs tors. theta energy: -35.554 Dist. restrs. and SS energy: 2.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -474.943381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.943381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.614978 (E_RNA) where: Base-Base interactions energy: -376.307 where: short stacking energy: -132.447 Base-Backbone interact. energy: 0.803 local terms energy: -102.110887 where: bonds (distance) C4'-P energy: -13.854 bonds (distance) P-C4' energy: -20.056 flat angles C4'-P-C4' energy: -17.726 flat angles P-C4'-P energy: -12.962 tors. eta vs tors. theta energy: -37.514 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: 1, replica: 2 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -601.875838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.875838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.325753 (E_RNA) where: Base-Base interactions energy: -435.648 where: short stacking energy: -164.045 Base-Backbone interact. energy: -0.001 local terms energy: -166.677246 where: bonds (distance) C4'-P energy: -28.233 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -27.113 tors. eta vs tors. theta energy: -50.774 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -589.792907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.792907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.147537 (E_RNA) where: Base-Base interactions energy: -428.833 where: short stacking energy: -165.571 Base-Backbone interact. energy: -0.001 local terms energy: -161.313911 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -29.701 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -50.115 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -555.291301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.291301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.748109 (E_RNA) where: Base-Base interactions energy: -417.421 where: short stacking energy: -146.809 Base-Backbone interact. energy: 1.513 local terms energy: -139.840717 where: bonds (distance) C4'-P energy: -21.538 bonds (distance) P-C4' energy: -22.810 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -25.727 tors. eta vs tors. theta energy: -39.909 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -556.109394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.109394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.172358 (E_RNA) where: Base-Base interactions energy: -410.375 where: short stacking energy: -142.187 Base-Backbone interact. energy: 1.489 local terms energy: -148.286146 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -30.357 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -39.487 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -541.469540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.469540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.819275 (E_RNA) where: Base-Base interactions energy: -408.988 where: short stacking energy: -141.929 Base-Backbone interact. energy: 0.261 local terms energy: -133.092314 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: -38.975 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -530.153850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.153850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.450280 (E_RNA) where: Base-Base interactions energy: -385.594 where: short stacking energy: -141.638 Base-Backbone interact. energy: -1.141 local terms energy: -145.715168 where: bonds (distance) C4'-P energy: -18.824 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -27.385 tors. eta vs tors. theta energy: -43.982 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: 7, replica: 8 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -559.253806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.253806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.765769 (E_RNA) where: Base-Base interactions energy: -412.491 where: short stacking energy: -150.981 Base-Backbone interact. energy: -0.285 local terms energy: -147.783942 where: bonds (distance) C4'-P energy: -22.502 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -49.380 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.794 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -492.338117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.338117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.039362 (E_RNA) where: Base-Base interactions energy: -359.612 where: short stacking energy: -132.674 Base-Backbone interact. energy: 1.132 local terms energy: -137.560031 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -26.620 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -36.834 Dist. restrs. and SS energy: 3.701 (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: 4 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -482.604962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.604962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.852256 (E_RNA) where: Base-Base interactions energy: -354.436 where: short stacking energy: -121.601 Base-Backbone interact. energy: -1.017 local terms energy: -130.399051 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -12.598 tors. eta vs tors. theta energy: -38.451 Dist. restrs. and SS energy: 3.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -480.446561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.446561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.677097 (E_RNA) where: Base-Base interactions energy: -360.705 where: short stacking energy: -128.993 Base-Backbone interact. energy: -0.313 local terms energy: -121.658493 where: bonds (distance) C4'-P energy: -28.631 bonds (distance) P-C4' energy: -12.938 flat angles C4'-P-C4' energy: -26.121 flat angles P-C4'-P energy: -17.421 tors. eta vs tors. theta energy: -36.547 Dist. restrs. and SS energy: 2.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -605.271409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.271409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.638471 (E_RNA) where: Base-Base interactions energy: -431.623 where: short stacking energy: -160.872 Base-Backbone interact. energy: -0.000 local terms energy: -174.014615 where: bonds (distance) C4'-P energy: -29.030 bonds (distance) P-C4' energy: -33.510 flat angles C4'-P-C4' energy: -33.719 flat angles P-C4'-P energy: -28.074 tors. eta vs tors. theta energy: -49.683 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -588.496924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.496924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.309065 (E_RNA) where: Base-Base interactions energy: -437.056 where: short stacking energy: -163.597 Base-Backbone interact. energy: -0.244 local terms energy: -152.009379 where: bonds (distance) C4'-P energy: -17.509 bonds (distance) P-C4' energy: -29.506 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -51.747 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -561.732354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.732354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.893822 (E_RNA) where: Base-Base interactions energy: -412.505 where: short stacking energy: -147.820 Base-Backbone interact. energy: 0.981 local terms energy: -150.369402 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -29.892 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -40.957 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -552.680874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.680874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.897249 (E_RNA) where: Base-Base interactions energy: -410.163 where: short stacking energy: -153.782 Base-Backbone interact. energy: -0.067 local terms energy: -142.666684 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -22.844 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -43.730 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: 361 Temperature: 1.100000 Total energy: -542.199290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.199290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.247665 (E_RNA) where: Base-Base interactions energy: -393.673 where: short stacking energy: -145.938 Base-Backbone interact. energy: 0.723 local terms energy: -150.297260 where: bonds (distance) C4'-P energy: -30.052 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -37.459 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -571.978242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.978242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.219713 (E_RNA) where: Base-Base interactions energy: -422.116 where: short stacking energy: -159.403 Base-Backbone interact. energy: -0.282 local terms energy: -151.858553 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -49.405 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.037 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -523.292825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.292825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.063021 (E_RNA) where: Base-Base interactions energy: -392.433 where: short stacking energy: -141.300 Base-Backbone interact. energy: -1.298 local terms energy: -130.332251 where: bonds (distance) C4'-P energy: -18.551 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -38.260 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -487.364531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.364531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.559581 (E_RNA) where: Base-Base interactions energy: -360.124 where: short stacking energy: -122.533 Base-Backbone interact. energy: -0.025 local terms energy: -130.410553 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: -35.084 Dist. restrs. and SS energy: 3.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -498.267834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.267834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.103273 (E_RNA) where: Base-Base interactions energy: -364.728 where: short stacking energy: -126.880 Base-Backbone interact. energy: -0.824 local terms energy: -133.550762 where: bonds (distance) C4'-P energy: -28.576 bonds (distance) P-C4' energy: -31.149 flat angles C4'-P-C4' energy: -24.337 flat angles P-C4'-P energy: -15.996 tors. eta vs tors. theta energy: -33.493 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -484.256376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.256376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.666280 (E_RNA) where: Base-Base interactions energy: -348.323 where: short stacking energy: -127.936 Base-Backbone interact. energy: -0.938 local terms energy: -139.405438 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -35.136 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: 10 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -606.962921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.962921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.303745 (E_RNA) where: Base-Base interactions energy: -438.490 where: short stacking energy: -165.357 Base-Backbone interact. energy: -0.001 local terms energy: -168.812654 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -29.961 flat angles C4'-P-C4' energy: -34.594 flat angles P-C4'-P energy: -27.357 tors. eta vs tors. theta energy: -51.349 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: 2 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -598.048257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.048257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.179124 (E_RNA) where: Base-Base interactions energy: -430.030 where: short stacking energy: -163.655 Base-Backbone interact. energy: -0.211 local terms energy: -167.938701 where: bonds (distance) C4'-P energy: -28.962 bonds (distance) P-C4' energy: -31.073 flat angles C4'-P-C4' energy: -34.071 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -49.347 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: 5 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -558.368711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.368711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.975524 (E_RNA) where: Base-Base interactions energy: -414.224 where: short stacking energy: -155.023 Base-Backbone interact. energy: 2.616 local terms energy: -147.367722 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -32.697 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -38.352 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: 362 Temperature: 1.050000 Total energy: -556.925721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.925721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.921588 (E_RNA) where: Base-Base interactions energy: -407.102 where: short stacking energy: -148.624 Base-Backbone interact. energy: -0.787 local terms energy: -150.032724 where: bonds (distance) C4'-P energy: -30.482 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -40.168 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: 5, replica: 8 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -572.275251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.275251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.654422 (E_RNA) where: Base-Base interactions energy: -418.272 where: short stacking energy: -154.205 Base-Backbone interact. energy: -0.000 local terms energy: -154.381911 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -21.040 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -49.302 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: 6, replica: 7 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -524.271232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.271232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.271232 (E_RNA) where: Base-Base interactions energy: -384.827 where: short stacking energy: -139.697 Base-Backbone interact. energy: 0.619 local terms energy: -142.063176 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -30.714 flat angles C4'-P-C4' energy: -25.071 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -38.449 Dist. restrs. and SS energy: 2.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -524.269631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.269631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.996496 (E_RNA) where: Base-Base interactions energy: -379.682 where: short stacking energy: -136.901 Base-Backbone interact. energy: 0.856 local terms energy: -146.170167 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -43.582 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -477.826424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.826424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.841123 (E_RNA) where: Base-Base interactions energy: -355.143 where: short stacking energy: -131.570 Base-Backbone interact. energy: 0.748 local terms energy: -127.446136 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -19.525 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: -37.617 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: 9, replica: 4 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -493.604940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.604940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.179667 (E_RNA) where: Base-Base interactions energy: -378.280 where: short stacking energy: -141.383 Base-Backbone interact. energy: 0.528 local terms energy: -118.873102 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -18.221 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -35.803 Dist. restrs. and SS energy: 2.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -501.604586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.604586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.623363 (E_RNA) where: Base-Base interactions energy: -373.530 where: short stacking energy: -134.570 Base-Backbone interact. energy: -0.096 local terms energy: -129.997527 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -19.482 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: -37.687 Dist. restrs. and SS energy: 2.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -607.040272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.040272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.257681 (E_RNA) where: Base-Base interactions energy: -443.754 where: short stacking energy: -170.874 Base-Backbone interact. energy: -0.280 local terms energy: -163.224464 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -32.343 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -51.022 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: 2, replica: 2 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -592.850514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.850514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.171699 (E_RNA) where: Base-Base interactions energy: -435.313 where: short stacking energy: -166.037 Base-Backbone interact. energy: -0.239 local terms energy: -157.619407 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -51.127 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -550.156023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.156023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.500731 (E_RNA) where: Base-Base interactions energy: -409.656 where: short stacking energy: -145.305 Base-Backbone interact. energy: -0.477 local terms energy: -140.367028 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -38.284 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -590.328810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.328810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.695796 (E_RNA) where: Base-Base interactions energy: -430.861 where: short stacking energy: -167.525 Base-Backbone interact. energy: -0.279 local terms energy: -161.434336 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -33.567 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -51.586 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.879 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -544.934990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.934990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.455053 (E_RNA) where: Base-Base interactions energy: -406.771 where: short stacking energy: -148.093 Base-Backbone interact. energy: 0.951 local terms energy: -139.635204 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -24.294 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -40.302 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -536.754071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.754071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.255672 (E_RNA) where: Base-Base interactions energy: -394.216 where: short stacking energy: -137.110 Base-Backbone interact. energy: 0.259 local terms energy: -143.299074 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -42.641 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: 7, replica: 7 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -524.245153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.245153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.022440 (E_RNA) where: Base-Base interactions energy: -397.552 where: short stacking energy: -136.526 Base-Backbone interact. energy: -0.095 local terms energy: -127.375435 where: bonds (distance) C4'-P energy: -16.213 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -28.932 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -39.283 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -495.273857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.273857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.511327 (E_RNA) where: Base-Base interactions energy: -380.488 where: short stacking energy: -139.409 Base-Backbone interact. energy: -0.377 local terms energy: -119.604867 where: bonds (distance) C4'-P energy: -17.268 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -26.883 flat angles P-C4'-P energy: -12.305 tors. eta vs tors. theta energy: -36.129 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.958 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -480.597410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.597410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.614485 (E_RNA) where: Base-Base interactions energy: -355.599 where: short stacking energy: -131.609 Base-Backbone interact. energy: 0.242 local terms energy: -128.534400 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -22.561 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -33.847 Dist. restrs. and SS energy: 3.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -476.248339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.248339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.226957 (E_RNA) where: Base-Base interactions energy: -358.306 where: short stacking energy: -123.513 Base-Backbone interact. energy: -0.048 local terms energy: -120.873503 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -17.379 flat angles C4'-P-C4' energy: -18.319 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -37.365 Dist. restrs. and SS energy: 2.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -600.904074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.904074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.950608 (E_RNA) where: Base-Base interactions energy: -441.719 where: short stacking energy: -166.288 Base-Backbone interact. energy: -0.003 local terms energy: -159.228428 where: bonds (distance) C4'-P energy: -30.043 bonds (distance) P-C4' energy: -22.171 flat angles C4'-P-C4' energy: -33.480 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -51.601 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -591.619914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.619914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.240156 (E_RNA) where: Base-Base interactions energy: -426.145 where: short stacking energy: -160.311 Base-Backbone interact. energy: -0.239 local terms energy: -165.856203 where: bonds (distance) C4'-P energy: -27.905 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -34.931 flat angles P-C4'-P energy: -25.311 tors. eta vs tors. theta energy: -51.235 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -598.687932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.687932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.106441 (E_RNA) where: Base-Base interactions energy: -433.244 where: short stacking energy: -168.807 Base-Backbone interact. energy: -0.006 local terms energy: -165.856101 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -34.022 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -50.905 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: 364 Temperature: 1.050000 Total energy: -548.340626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.340626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.947752 (E_RNA) where: Base-Base interactions energy: -406.306 where: short stacking energy: -139.864 Base-Backbone interact. energy: 0.534 local terms energy: -143.176128 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -37.232 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: 5, replica: 9 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -548.598057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.598057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.687336 (E_RNA) where: Base-Base interactions energy: -403.885 where: short stacking energy: -145.344 Base-Backbone interact. energy: -0.210 local terms energy: -145.592271 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -31.179 flat angles C4'-P-C4' energy: -26.103 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -42.284 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: 6, replica: 6 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -533.051028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.051028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.505671 (E_RNA) where: Base-Base interactions energy: -392.346 where: short stacking energy: -140.434 Base-Backbone interact. energy: 0.602 local terms energy: -142.761958 where: bonds (distance) C4'-P energy: -25.334 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -40.646 Dist. restrs. and SS energy: 1.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -525.710984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.710984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.157857 (E_RNA) where: Base-Base interactions energy: -399.464 where: short stacking energy: -142.026 Base-Backbone interact. energy: -0.537 local terms energy: -126.156688 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -20.075 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -39.382 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: 4 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -502.105142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.105142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.928193 (E_RNA) where: Base-Base interactions energy: -390.836 where: short stacking energy: -138.616 Base-Backbone interact. energy: -0.503 local terms energy: -115.210188 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -18.516 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -13.380 tors. eta vs tors. theta energy: -31.124 Dist. restrs. and SS energy: 2.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.621 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -498.817744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.817744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.410051 (E_RNA) where: Base-Base interactions energy: -378.071 where: short stacking energy: -140.989 Base-Backbone interact. energy: -0.146 local terms energy: -123.192650 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -32.246 Dist. restrs. and SS energy: 2.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -476.558276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.558276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.505064 (E_RNA) where: Base-Base interactions energy: -348.655 where: short stacking energy: -127.318 Base-Backbone interact. energy: -0.017 local terms energy: -130.113354 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -37.556 Dist. restrs. and SS energy: 1.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -600.929924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.929924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.029393 (E_RNA) where: Base-Base interactions energy: -433.002 where: short stacking energy: -163.134 Base-Backbone interact. energy: -0.124 local terms energy: -167.903882 where: bonds (distance) C4'-P energy: -32.532 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -51.322 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -589.288563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.288563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.328940 (E_RNA) where: Base-Base interactions energy: -435.556 where: short stacking energy: -163.116 Base-Backbone interact. energy: -0.238 local terms energy: -153.534539 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -47.089 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: 8 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -587.924799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.924799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.188309 (E_RNA) where: Base-Base interactions energy: -434.785 where: short stacking energy: -165.421 Base-Backbone interact. energy: -0.002 local terms energy: -153.401755 where: bonds (distance) C4'-P energy: -27.176 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -48.079 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -563.799904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.799904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.075180 (E_RNA) where: Base-Base interactions energy: -425.552 where: short stacking energy: -150.155 Base-Backbone interact. energy: 1.539 local terms energy: -140.061949 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -34.098 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -37.411 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: 9 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -547.777199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.777199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.977363 (E_RNA) where: Base-Base interactions energy: -398.709 where: short stacking energy: -136.468 Base-Backbone interact. energy: 1.451 local terms energy: -150.719366 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -41.553 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -530.743397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.743397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.374826 (E_RNA) where: Base-Base interactions energy: -393.349 where: short stacking energy: -135.858 Base-Backbone interact. energy: 2.386 local terms energy: -140.411899 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -36.621 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: 7, replica: 7 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -544.421140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.421140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.005196 (E_RNA) where: Base-Base interactions energy: -405.920 where: short stacking energy: -144.832 Base-Backbone interact. energy: 1.169 local terms energy: -140.254327 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -25.621 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: -36.494 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: 3 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -489.187805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.187805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.327620 (E_RNA) where: Base-Base interactions energy: -367.952 where: short stacking energy: -134.206 Base-Backbone interact. energy: -0.194 local terms energy: -125.181584 where: bonds (distance) C4'-P energy: -18.792 bonds (distance) P-C4' energy: -20.923 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -15.775 tors. eta vs tors. theta energy: -36.852 Dist. restrs. and SS energy: 4.140 (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: 4 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -499.166350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.166350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.085444 (E_RNA) where: Base-Base interactions energy: -375.509 where: short stacking energy: -132.322 Base-Backbone interact. energy: -0.688 local terms energy: -125.888570 where: bonds (distance) C4'-P energy: -26.490 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -20.178 flat angles P-C4'-P energy: -15.642 tors. eta vs tors. theta energy: -35.285 Dist. restrs. and SS energy: 2.919 (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: 365 Temperature: 1.350000 Total energy: -467.589036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.589036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.923115 (E_RNA) where: Base-Base interactions energy: -349.411 where: short stacking energy: -127.993 Base-Backbone interact. energy: -0.697 local terms energy: -120.815811 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -21.924 flat angles C4'-P-C4' energy: -24.945 flat angles P-C4'-P energy: -14.914 tors. eta vs tors. theta energy: -33.735 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: 10 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -590.525520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.525520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.804059 (E_RNA) where: Base-Base interactions energy: -432.234 where: short stacking energy: -161.557 Base-Backbone interact. energy: -0.045 local terms energy: -158.524516 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -24.190 flat angles C4'-P-C4' energy: -32.739 flat angles P-C4'-P energy: -25.395 tors. eta vs tors. theta energy: -50.206 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: 366 Temperature: 0.950000 Total energy: -584.304135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.304135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.364413 (E_RNA) where: Base-Base interactions energy: -428.199 where: short stacking energy: -159.523 Base-Backbone interact. energy: -0.014 local terms energy: -156.152177 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -29.536 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -47.455 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: 8 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -577.872650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.872650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.291256 (E_RNA) where: Base-Base interactions energy: -417.276 where: short stacking energy: -156.249 Base-Backbone interact. energy: -0.008 local terms energy: -161.007960 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -50.077 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: 366 Temperature: 1.050000 Total energy: -559.198702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.198702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.551177 (E_RNA) where: Base-Base interactions energy: -414.179 where: short stacking energy: -149.520 Base-Backbone interact. energy: 0.927 local terms energy: -146.299560 where: bonds (distance) C4'-P energy: -31.612 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -25.947 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -40.259 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: 366 Temperature: 1.100000 Total energy: -552.569541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.569541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.238126 (E_RNA) where: Base-Base interactions energy: -411.282 where: short stacking energy: -145.898 Base-Backbone interact. energy: 0.829 local terms energy: -142.786074 where: bonds (distance) C4'-P energy: -29.109 bonds (distance) P-C4' energy: -33.377 flat angles C4'-P-C4' energy: -20.161 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -39.397 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: 6, replica: 9 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -536.711498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.711498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.432838 (E_RNA) where: Base-Base interactions energy: -388.579 where: short stacking energy: -137.729 Base-Backbone interact. energy: -0.206 local terms energy: -149.648001 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -29.980 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -40.557 Dist. restrs. and SS energy: 1.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -517.094368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.094368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.718345 (E_RNA) where: Base-Base interactions energy: -402.546 where: short stacking energy: -140.479 Base-Backbone interact. energy: 0.404 local terms energy: -116.576156 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -21.544 flat angles C4'-P-C4' energy: -26.279 flat angles P-C4'-P energy: -10.133 tors. eta vs tors. theta energy: -38.072 Dist. restrs. and SS energy: 1.624 (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: 3 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -487.562196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.562196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.534937 (E_RNA) where: Base-Base interactions energy: -358.344 where: short stacking energy: -125.428 Base-Backbone interact. energy: 0.828 local terms energy: -132.018691 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -24.728 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -37.358 Dist. restrs. and SS energy: 1.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -505.783191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.783191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.132601 (E_RNA) where: Base-Base interactions energy: -374.312 where: short stacking energy: -137.247 Base-Backbone interact. energy: -1.495 local terms energy: -131.326096 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -36.277 Dist. restrs. and SS energy: 1.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -474.491434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.491434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.626268 (E_RNA) where: Base-Base interactions energy: -366.953 where: short stacking energy: -131.275 Base-Backbone interact. energy: 3.996 local terms energy: -113.668952 where: bonds (distance) C4'-P energy: -17.219 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -25.587 flat angles P-C4'-P energy: -15.664 tors. eta vs tors. theta energy: -36.200 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: 1, replica: 10 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -604.715288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.715288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.818985 (E_RNA) where: Base-Base interactions energy: -437.673 where: short stacking energy: -171.294 Base-Backbone interact. energy: -0.013 local terms energy: -167.133483 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -33.781 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -51.535 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -584.262763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.262763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.475665 (E_RNA) where: Base-Base interactions energy: -430.361 where: short stacking energy: -158.592 Base-Backbone interact. energy: -0.003 local terms energy: -154.111334 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -29.509 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -47.680 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: 2 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -583.962867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.962867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.498428 (E_RNA) where: Base-Base interactions energy: -428.062 where: short stacking energy: -163.339 Base-Backbone interact. energy: -0.000 local terms energy: -156.435755 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -48.367 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -545.033934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.033934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.054108 (E_RNA) where: Base-Base interactions energy: -405.845 where: short stacking energy: -148.319 Base-Backbone interact. energy: 2.819 local terms energy: -143.027869 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -32.038 flat angles C4'-P-C4' energy: -25.192 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -40.552 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: 5, replica: 5 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -540.943764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.943764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.648484 (E_RNA) where: Base-Base interactions energy: -417.562 where: short stacking energy: -149.716 Base-Backbone interact. energy: 4.355 local terms energy: -128.441853 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -20.638 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -16.162 tors. eta vs tors. theta energy: -38.670 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -529.636198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.636198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.668367 (E_RNA) where: Base-Base interactions energy: -395.604 where: short stacking energy: -146.141 Base-Backbone interact. energy: -0.314 local terms energy: -134.750497 where: bonds (distance) C4'-P energy: -18.097 bonds (distance) P-C4' energy: -31.521 flat angles C4'-P-C4' energy: -26.339 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -38.451 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -522.073740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.073740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.539007 (E_RNA) where: Base-Base interactions energy: -384.543 where: short stacking energy: -140.361 Base-Backbone interact. energy: 0.887 local terms energy: -138.883649 where: bonds (distance) C4'-P energy: -24.552 bonds (distance) P-C4' energy: -19.676 flat angles C4'-P-C4' energy: -33.127 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -39.749 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: 4 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -515.297636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.297636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.468268 (E_RNA) where: Base-Base interactions energy: -389.444 where: short stacking energy: -143.278 Base-Backbone interact. energy: 0.312 local terms energy: -127.335934 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -22.298 flat angles C4'-P-C4' energy: -25.063 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -35.835 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -501.288587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.288587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.399836 (E_RNA) where: Base-Base interactions energy: -381.840 where: short stacking energy: -134.750 Base-Backbone interact. energy: -0.199 local terms energy: -122.361705 where: bonds (distance) C4'-P energy: -8.838 bonds (distance) P-C4' energy: -24.368 flat angles C4'-P-C4' energy: -33.453 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -34.995 Dist. restrs. and SS energy: 3.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -485.806522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.806522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.831014 (E_RNA) where: Base-Base interactions energy: -373.668 where: short stacking energy: -138.888 Base-Backbone interact. energy: -0.798 local terms energy: -114.364772 where: bonds (distance) C4'-P energy: -11.249 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -24.651 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -35.423 Dist. restrs. and SS energy: 3.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -595.649116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.649116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.165696 (E_RNA) where: Base-Base interactions energy: -431.260 where: short stacking energy: -161.824 Base-Backbone interact. energy: -0.249 local terms energy: -164.656551 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -32.575 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: -50.055 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: 10 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -597.997685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.997685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.547140 (E_RNA) where: Base-Base interactions energy: -441.782 where: short stacking energy: -165.328 Base-Backbone interact. energy: -0.003 local terms energy: -156.761967 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -25.679 tors. eta vs tors. theta energy: -49.479 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: 3, replica: 6 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -560.701731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.701731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.859596 (E_RNA) where: Base-Base interactions energy: -421.115 where: short stacking energy: -153.545 Base-Backbone interact. energy: -0.261 local terms energy: -139.483898 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: -38.339 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: 2 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -578.685768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.685768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.867446 (E_RNA) where: Base-Base interactions energy: -423.855 where: short stacking energy: -157.402 Base-Backbone interact. energy: -0.158 local terms energy: -155.054709 where: bonds (distance) C4'-P energy: -29.200 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -49.528 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -535.796922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.796922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.343448 (E_RNA) where: Base-Base interactions energy: -395.251 where: short stacking energy: -134.697 Base-Backbone interact. energy: 0.111 local terms energy: -141.203573 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -37.272 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: 6, replica: 7 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -529.791832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.791832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.003055 (E_RNA) where: Base-Base interactions energy: -398.538 where: short stacking energy: -144.405 Base-Backbone interact. energy: 6.056 local terms energy: -138.520693 where: bonds (distance) C4'-P energy: -22.697 bonds (distance) P-C4' energy: -30.323 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -36.576 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: 7, replica: 4 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -514.327042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.327042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.833176 (E_RNA) where: Base-Base interactions energy: -385.467 where: short stacking energy: -138.193 Base-Backbone interact. energy: -0.189 local terms energy: -129.305373 where: bonds (distance) C4'-P energy: -14.382 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -37.799 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -525.573658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.573658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.361018 (E_RNA) where: Base-Base interactions energy: -377.423 where: short stacking energy: -136.428 Base-Backbone interact. energy: 1.119 local terms energy: -150.057066 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -41.374 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: 9, replica: 1 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -496.839926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.839926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.238447 (E_RNA) where: Base-Base interactions energy: -371.650 where: short stacking energy: -135.146 Base-Backbone interact. energy: 0.027 local terms energy: -127.615834 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -23.811 flat angles P-C4'-P energy: -17.433 tors. eta vs tors. theta energy: -40.826 Dist. restrs. and SS energy: 2.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -489.106909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.106909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.516641 (E_RNA) where: Base-Base interactions energy: -361.572 where: short stacking energy: -127.327 Base-Backbone interact. energy: -0.366 local terms energy: -129.720095 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -38.620 Dist. restrs. and SS energy: 1.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.141 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -604.937528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.937528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.163720 (E_RNA) where: Base-Base interactions energy: -437.810 where: short stacking energy: -159.717 Base-Backbone interact. energy: -0.004 local terms energy: -167.349705 where: bonds (distance) C4'-P energy: -21.008 bonds (distance) P-C4' energy: -35.307 flat angles C4'-P-C4' energy: -35.621 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -51.346 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: 10 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -592.418837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.418837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.753466 (E_RNA) where: Base-Base interactions energy: -431.770 where: short stacking energy: -161.082 Base-Backbone interact. energy: -0.001 local terms energy: -160.982448 where: bonds (distance) C4'-P energy: -31.129 bonds (distance) P-C4' energy: -24.421 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -50.365 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -566.848323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.848323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.196665 (E_RNA) where: Base-Base interactions energy: -424.758 where: short stacking energy: -156.390 Base-Backbone interact. energy: -0.878 local terms energy: -141.559977 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -38.186 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -580.171288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.171288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.884841 (E_RNA) where: Base-Base interactions energy: -418.487 where: short stacking energy: -160.728 Base-Backbone interact. energy: -0.295 local terms energy: -162.103669 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -31.522 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -25.750 tors. eta vs tors. theta energy: -50.878 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -543.346041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.346041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.830881 (E_RNA) where: Base-Base interactions energy: -409.235 where: short stacking energy: -148.327 Base-Backbone interact. energy: 0.043 local terms energy: -134.639015 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -18.897 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -19.883 tors. eta vs tors. theta energy: -38.711 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: 369 Temperature: 1.150000 Total energy: -522.078224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.078224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.869954 (E_RNA) where: Base-Base interactions energy: -390.983 where: short stacking energy: -137.272 Base-Backbone interact. energy: 8.900 local terms energy: -140.785994 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -30.502 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: -38.797 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -502.301696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.301696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.737242 (E_RNA) where: Base-Base interactions energy: -376.749 where: short stacking energy: -129.389 Base-Backbone interact. energy: 0.124 local terms energy: -126.112512 where: bonds (distance) C4'-P energy: -21.111 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -26.675 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -33.968 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -512.458639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.458639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.638990 (E_RNA) where: Base-Base interactions energy: -376.221 where: short stacking energy: -140.568 Base-Backbone interact. energy: 0.859 local terms energy: -138.277191 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -32.424 flat angles C4'-P-C4' energy: -26.577 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -40.285 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -479.107483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.107483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.716533 (E_RNA) where: Base-Base interactions energy: -349.240 where: short stacking energy: -117.482 Base-Backbone interact. energy: -0.233 local terms energy: -131.244074 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -26.439 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -35.865 Dist. restrs. and SS energy: 1.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -497.751589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.751589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.594788 (E_RNA) where: Base-Base interactions energy: -361.416 where: short stacking energy: -124.002 Base-Backbone interact. energy: 2.159 local terms energy: -139.448533 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -26.561 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: -38.294 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -602.051330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.051330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.076809 (E_RNA) where: Base-Base interactions energy: -436.562 where: short stacking energy: -162.146 Base-Backbone interact. energy: -0.293 local terms energy: -165.221838 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -28.545 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -26.796 tors. eta vs tors. theta energy: -50.930 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -591.980977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.980977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.065679 (E_RNA) where: Base-Base interactions energy: -429.584 where: short stacking energy: -163.120 Base-Backbone interact. energy: -0.003 local terms energy: -162.478555 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -29.225 tors. eta vs tors. theta energy: -51.536 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -579.373940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.373940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.525321 (E_RNA) where: Base-Base interactions energy: -430.384 where: short stacking energy: -163.668 Base-Backbone interact. energy: -0.041 local terms energy: -149.099962 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -19.896 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -26.046 tors. eta vs tors. theta energy: -49.287 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -559.279325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.279325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.120521 (E_RNA) where: Base-Base interactions energy: -414.561 where: short stacking energy: -153.815 Base-Backbone interact. energy: -0.774 local terms energy: -144.785076 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -24.325 flat angles C4'-P-C4' energy: -34.136 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -39.782 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -535.683544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.683544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.667651 (E_RNA) where: Base-Base interactions energy: -397.141 where: short stacking energy: -146.207 Base-Backbone interact. energy: 2.687 local terms energy: -143.213696 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -29.793 flat angles C4'-P-C4' energy: -28.786 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -41.417 Dist. restrs. and SS energy: 1.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -510.412548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.412548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.284739 (E_RNA) where: Base-Base interactions energy: -383.749 where: short stacking energy: -142.377 Base-Backbone interact. energy: 1.696 local terms energy: -131.232069 where: bonds (distance) C4'-P energy: -14.992 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -35.275 Dist. restrs. and SS energy: 2.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -525.287582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.287582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.930683 (E_RNA) where: Base-Base interactions energy: -382.211 where: short stacking energy: -139.369 Base-Backbone interact. energy: -0.020 local terms energy: -143.700224 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -30.115 flat angles C4'-P-C4' energy: -28.070 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -41.341 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: 8, replica: 7 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -500.075459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.075459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.277112 (E_RNA) where: Base-Base interactions energy: -368.431 where: short stacking energy: -133.925 Base-Backbone interact. energy: -0.159 local terms energy: -135.687051 where: bonds (distance) C4'-P energy: -16.304 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -25.154 flat angles P-C4'-P energy: -25.104 tors. eta vs tors. theta energy: -40.906 Dist. restrs. and SS energy: 4.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -498.301816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.301816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.792848 (E_RNA) where: Base-Base interactions energy: -373.274 where: short stacking energy: -140.951 Base-Backbone interact. energy: 8.081 local terms energy: -134.599302 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -27.232 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: -38.723 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -489.068076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.068076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.919933 (E_RNA) where: Base-Base interactions energy: -352.773 where: short stacking energy: -126.404 Base-Backbone interact. energy: 0.410 local terms energy: -138.556655 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -32.944 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -35.729 Dist. restrs. and SS energy: 1.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -602.447410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.447410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.845324 (E_RNA) where: Base-Base interactions energy: -434.877 where: short stacking energy: -164.494 Base-Backbone interact. energy: -0.001 local terms energy: -167.967803 where: bonds (distance) C4'-P energy: -29.977 bonds (distance) P-C4' energy: -31.253 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -51.007 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -592.895453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.895453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.070885 (E_RNA) where: Base-Base interactions energy: -432.267 where: short stacking energy: -162.845 Base-Backbone interact. energy: -0.001 local terms energy: -160.802029 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -49.704 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -584.895691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.895691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.108059 (E_RNA) where: Base-Base interactions energy: -425.121 where: short stacking energy: -158.652 Base-Backbone interact. energy: -0.213 local terms energy: -159.774464 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -52.031 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -551.762661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.762661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.315279 (E_RNA) where: Base-Base interactions energy: -404.143 where: short stacking energy: -145.120 Base-Backbone interact. energy: 0.486 local terms energy: -149.658888 where: bonds (distance) C4'-P energy: -29.945 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -40.555 Dist. restrs. and SS energy: 1.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -541.729380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.729380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.798149 (E_RNA) where: Base-Base interactions energy: -412.705 where: short stacking energy: -148.973 Base-Backbone interact. energy: 1.796 local terms energy: -131.889292 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -19.847 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -36.944 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -545.482832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.482832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.905252 (E_RNA) where: Base-Base interactions energy: -399.423 where: short stacking energy: -141.594 Base-Backbone interact. energy: 1.533 local terms energy: -148.014458 where: bonds (distance) C4'-P energy: -25.748 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -41.163 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -515.226622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.226622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.766571 (E_RNA) where: Base-Base interactions energy: -391.222 where: short stacking energy: -148.227 Base-Backbone interact. energy: 1.177 local terms energy: -127.982421 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -23.294 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -16.071 tors. eta vs tors. theta energy: -38.234 Dist. restrs. and SS energy: 1.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.261 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -489.359823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.359823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.410936 (E_RNA) where: Base-Base interactions energy: -366.906 where: short stacking energy: -133.262 Base-Backbone interact. energy: -0.716 local terms energy: -122.798612 where: bonds (distance) C4'-P energy: -19.793 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -24.359 flat angles P-C4'-P energy: -17.433 tors. eta vs tors. theta energy: -35.301 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -495.229598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.229598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.701073 (E_RNA) where: Base-Base interactions energy: -373.414 where: short stacking energy: -137.273 Base-Backbone interact. energy: 0.382 local terms energy: -127.669325 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -16.501 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -17.644 tors. eta vs tors. theta energy: -39.724 Dist. restrs. and SS energy: 5.471 (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: 1 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -487.283810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.283810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.898763 (E_RNA) where: Base-Base interactions energy: -363.510 where: short stacking energy: -130.275 Base-Backbone interact. energy: 0.847 local terms energy: -128.236286 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -16.351 tors. eta vs tors. theta energy: -31.766 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: 2 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -602.518348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.518348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.603151 (E_RNA) where: Base-Base interactions energy: -436.087 where: short stacking energy: -167.156 Base-Backbone interact. energy: -0.001 local terms energy: -166.515329 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -33.551 flat angles P-C4'-P energy: -26.669 tors. eta vs tors. theta energy: -51.215 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: 372 Temperature: 0.950000 Total energy: -583.342307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.342307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.467920 (E_RNA) where: Base-Base interactions energy: -430.980 where: short stacking energy: -162.172 Base-Backbone interact. energy: -0.005 local terms energy: -154.340228 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -49.115 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.857 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -582.881710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.881710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.977200 (E_RNA) where: Base-Base interactions energy: -425.512 where: short stacking energy: -162.668 Base-Backbone interact. energy: -0.014 local terms energy: -157.451129 where: bonds (distance) C4'-P energy: -28.200 bonds (distance) P-C4' energy: -27.635 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -47.396 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: 4, replica: 6 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -548.632529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.632529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.462578 (E_RNA) where: Base-Base interactions energy: -410.264 where: short stacking energy: -150.711 Base-Backbone interact. energy: 2.676 local terms energy: -142.873791 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -39.429 Dist. restrs. and SS energy: 1.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -540.981880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.981880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.504880 (E_RNA) where: Base-Base interactions energy: -405.760 where: short stacking energy: -144.821 Base-Backbone interact. energy: -0.230 local terms energy: -135.515200 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -17.962 tors. eta vs tors. theta energy: -37.120 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: 5 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -544.281471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.281471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.004740 (E_RNA) where: Base-Base interactions energy: -410.181 where: short stacking energy: -147.204 Base-Backbone interact. energy: -0.353 local terms energy: -134.470568 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -20.789 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -38.674 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: 3 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -507.917345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.917345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.937401 (E_RNA) where: Base-Base interactions energy: -376.185 where: short stacking energy: -132.048 Base-Backbone interact. energy: -0.299 local terms energy: -132.543480 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -22.516 flat angles C4'-P-C4' energy: -27.235 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -38.872 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -490.649090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.649090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.608349 (E_RNA) where: Base-Base interactions energy: -368.278 where: short stacking energy: -135.955 Base-Backbone interact. energy: 0.703 local terms energy: -126.151197 where: bonds (distance) C4'-P energy: -20.553 bonds (distance) P-C4' energy: -23.819 flat angles C4'-P-C4' energy: -25.978 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -34.759 Dist. restrs. and SS energy: 2.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -503.807760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.807760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.517025 (E_RNA) where: Base-Base interactions energy: -369.757 where: short stacking energy: -134.000 Base-Backbone interact. energy: -0.220 local terms energy: -137.540332 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -20.215 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -36.384 Dist. restrs. and SS energy: 3.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -485.690064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.690064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.803469 (E_RNA) where: Base-Base interactions energy: -362.170 where: short stacking energy: -128.314 Base-Backbone interact. energy: 0.679 local terms energy: -127.312563 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -19.680 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -34.737 Dist. restrs. and SS energy: 3.113 (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: 2 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -597.721230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.721230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.817605 (E_RNA) where: Base-Base interactions energy: -435.723 where: short stacking energy: -163.933 Base-Backbone interact. energy: -0.004 local terms energy: -162.090324 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -31.190 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -51.665 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -588.937633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.937633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.176180 (E_RNA) where: Base-Base interactions energy: -426.679 where: short stacking energy: -159.959 Base-Backbone interact. energy: -0.001 local terms energy: -162.496434 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -33.952 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -49.106 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: 373 Temperature: 1.000000 Total energy: -576.904448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.904448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.168713 (E_RNA) where: Base-Base interactions energy: -424.202 where: short stacking energy: -163.548 Base-Backbone interact. energy: -0.577 local terms energy: -152.508540 where: bonds (distance) C4'-P energy: -20.042 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -26.685 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -51.325 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -549.012415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.012415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.526686 (E_RNA) where: Base-Base interactions energy: -415.520 where: short stacking energy: -149.752 Base-Backbone interact. energy: -0.676 local terms energy: -133.330516 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -17.777 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -38.943 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: 9 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -548.572210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.572210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.430790 (E_RNA) where: Base-Base interactions energy: -405.690 where: short stacking energy: -143.100 Base-Backbone interact. energy: -0.587 local terms energy: -143.153823 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -40.892 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -555.425988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.425988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.768685 (E_RNA) where: Base-Base interactions energy: -421.529 where: short stacking energy: -143.971 Base-Backbone interact. energy: -0.165 local terms energy: -134.074366 where: bonds (distance) C4'-P energy: -19.023 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -28.292 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -39.538 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: 373 Temperature: 1.200000 Total energy: -503.760896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.760896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.886720 (E_RNA) where: Base-Base interactions energy: -367.097 where: short stacking energy: -128.214 Base-Backbone interact. energy: 2.596 local terms energy: -141.398535 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -39.263 Dist. restrs. and SS energy: 2.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -491.358297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.358297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.021486 (E_RNA) where: Base-Base interactions energy: -369.074 where: short stacking energy: -131.625 Base-Backbone interact. energy: -0.360 local terms energy: -123.587124 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -23.023 flat angles C4'-P-C4' energy: -24.471 flat angles P-C4'-P energy: -16.386 tors. eta vs tors. theta energy: -33.853 Dist. restrs. and SS energy: 1.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -499.525670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.525670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.546538 (E_RNA) where: Base-Base interactions energy: -379.963 where: short stacking energy: -131.220 Base-Backbone interact. energy: 0.931 local terms energy: -121.513998 where: bonds (distance) C4'-P energy: -18.285 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -16.264 tors. eta vs tors. theta energy: -37.505 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -491.942410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.942410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.854146 (E_RNA) where: Base-Base interactions energy: -376.660 where: short stacking energy: -136.937 Base-Backbone interact. energy: 0.912 local terms energy: -117.105931 where: bonds (distance) C4'-P energy: -17.337 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -24.916 flat angles P-C4'-P energy: -11.263 tors. eta vs tors. theta energy: -35.894 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: 1, replica: 10 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -597.163770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.163770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.362463 (E_RNA) where: Base-Base interactions energy: -435.256 where: short stacking energy: -163.270 Base-Backbone interact. energy: -0.001 local terms energy: -162.105281 where: bonds (distance) C4'-P energy: -22.490 bonds (distance) P-C4' energy: -30.761 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -26.713 tors. eta vs tors. theta energy: -50.584 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: 2 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -599.996540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.996540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.550580 (E_RNA) where: Base-Base interactions energy: -437.137 where: short stacking energy: -164.266 Base-Backbone interact. energy: -0.000 local terms energy: -163.413359 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -29.665 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -50.166 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -580.527024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.527024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.105179 (E_RNA) where: Base-Base interactions energy: -419.195 where: short stacking energy: -159.258 Base-Backbone interact. energy: -0.051 local terms energy: -161.859121 where: bonds (distance) C4'-P energy: -27.983 bonds (distance) P-C4' energy: -31.926 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -48.463 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: 4, replica: 6 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -555.338202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.338202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.870570 (E_RNA) where: Base-Base interactions energy: -413.222 where: short stacking energy: -149.491 Base-Backbone interact. energy: 2.302 local terms energy: -144.950366 where: bonds (distance) C4'-P energy: -27.761 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -17.623 tors. eta vs tors. theta energy: -39.977 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: 9 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -548.008369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.008369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.813636 (E_RNA) where: Base-Base interactions energy: -396.908 where: short stacking energy: -141.472 Base-Backbone interact. energy: -1.577 local terms energy: -150.328904 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -41.395 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: 5 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -546.699327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.699327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.316315 (E_RNA) where: Base-Base interactions energy: -395.321 where: short stacking energy: -146.051 Base-Backbone interact. energy: -0.275 local terms energy: -151.721175 where: bonds (distance) C4'-P energy: -31.355 bonds (distance) P-C4' energy: -30.691 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -38.865 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -522.494581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.494581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.433914 (E_RNA) where: Base-Base interactions energy: -390.611 where: short stacking energy: -138.385 Base-Backbone interact. energy: 2.495 local terms energy: -135.317640 where: bonds (distance) C4'-P energy: -19.053 bonds (distance) P-C4' energy: -19.877 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -41.346 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -499.511633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.511633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.248662 (E_RNA) where: Base-Base interactions energy: -361.804 where: short stacking energy: -123.604 Base-Backbone interact. energy: 1.901 local terms energy: -140.345993 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -30.986 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -37.327 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -497.156306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.156306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.883319 (E_RNA) where: Base-Base interactions energy: -365.718 where: short stacking energy: -127.909 Base-Backbone interact. energy: -1.606 local terms energy: -133.559727 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -21.580 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -40.877 Dist. restrs. and SS energy: 3.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -481.517163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.517163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.031586 (E_RNA) where: Base-Base interactions energy: -372.118 where: short stacking energy: -126.811 Base-Backbone interact. energy: -1.303 local terms energy: -110.610259 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -19.194 flat angles C4'-P-C4' energy: -21.528 flat angles P-C4'-P energy: -8.608 tors. eta vs tors. theta energy: -37.930 Dist. restrs. and SS energy: 2.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -601.222830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.222830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.418844 (E_RNA) where: Base-Base interactions energy: -437.484 where: short stacking energy: -159.748 Base-Backbone interact. energy: -0.282 local terms energy: -163.652493 where: bonds (distance) C4'-P energy: -28.208 bonds (distance) P-C4' energy: -28.622 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -50.608 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -594.294833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.294833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.591647 (E_RNA) where: Base-Base interactions energy: -419.749 where: short stacking energy: -161.013 Base-Backbone interact. energy: -0.575 local terms energy: -174.267496 where: bonds (distance) C4'-P energy: -30.110 bonds (distance) P-C4' energy: -33.143 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -26.859 tors. eta vs tors. theta energy: -50.770 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -582.419253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.419253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.819690 (E_RNA) where: Base-Base interactions energy: -424.842 where: short stacking energy: -160.044 Base-Backbone interact. energy: -0.570 local terms energy: -158.011400 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -49.485 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -554.104920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.104920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.165409 (E_RNA) where: Base-Base interactions energy: -403.711 where: short stacking energy: -143.698 Base-Backbone interact. energy: 0.984 local terms energy: -152.438369 where: bonds (distance) C4'-P energy: -22.328 bonds (distance) P-C4' energy: -32.243 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -39.736 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -538.179973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.179973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.645873 (E_RNA) where: Base-Base interactions energy: -398.359 where: short stacking energy: -142.886 Base-Backbone interact. energy: -0.249 local terms energy: -140.037493 where: bonds (distance) C4'-P energy: -25.789 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -28.857 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -37.150 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -538.703180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.703180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.100012 (E_RNA) where: Base-Base interactions energy: -405.904 where: short stacking energy: -140.038 Base-Backbone interact. energy: -0.303 local terms energy: -132.893335 where: bonds (distance) C4'-P energy: -19.817 bonds (distance) P-C4' energy: -24.406 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -38.760 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -536.077880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.077880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.590606 (E_RNA) where: Base-Base interactions energy: -405.578 where: short stacking energy: -146.066 Base-Backbone interact. energy: 1.360 local terms energy: -132.437518 where: bonds (distance) C4'-P energy: -22.378 bonds (distance) P-C4' energy: -30.278 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -14.777 tors. eta vs tors. theta energy: -36.627 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -511.665025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.665025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.291861 (E_RNA) where: Base-Base interactions energy: -371.846 where: short stacking energy: -138.591 Base-Backbone interact. energy: 0.002 local terms energy: -142.447645 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -39.316 Dist. restrs. and SS energy: 2.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -491.172734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.172734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.989377 (E_RNA) where: Base-Base interactions energy: -359.916 where: short stacking energy: -126.020 Base-Backbone interact. energy: -0.752 local terms energy: -133.321478 where: bonds (distance) C4'-P energy: -19.201 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -40.538 Dist. restrs. and SS energy: 2.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -479.920274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.920274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.632615 (E_RNA) where: Base-Base interactions energy: -361.872 where: short stacking energy: -137.436 Base-Backbone interact. energy: 1.940 local terms energy: -121.701189 where: bonds (distance) C4'-P energy: -20.671 bonds (distance) P-C4' energy: -21.894 flat angles C4'-P-C4' energy: -25.834 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: -36.477 Dist. restrs. and SS energy: 1.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -596.603262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.603262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.777682 (E_RNA) where: Base-Base interactions energy: -436.441 where: short stacking energy: -163.826 Base-Backbone interact. energy: -0.053 local terms energy: -160.283728 where: bonds (distance) C4'-P energy: -25.143 bonds (distance) P-C4' energy: -26.463 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -27.143 tors. eta vs tors. theta energy: -49.823 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -592.789900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.789900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.980403 (E_RNA) where: Base-Base interactions energy: -432.272 where: short stacking energy: -157.244 Base-Backbone interact. energy: -0.002 local terms energy: -160.706265 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -30.502 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -51.196 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -578.083046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.083046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.665731 (E_RNA) where: Base-Base interactions energy: -429.615 where: short stacking energy: -159.206 Base-Backbone interact. energy: -0.001 local terms energy: -149.049378 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -25.153 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -48.155 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -553.289191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.289191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.994517 (E_RNA) where: Base-Base interactions energy: -420.265 where: short stacking energy: -151.178 Base-Backbone interact. energy: 0.161 local terms energy: -133.891403 where: bonds (distance) C4'-P energy: -17.028 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -27.603 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -42.216 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: 5, replica: 5 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -540.578986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.578986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.271697 (E_RNA) where: Base-Base interactions energy: -393.406 where: short stacking energy: -138.901 Base-Backbone interact. energy: 3.744 local terms energy: -151.609680 where: bonds (distance) C4'-P energy: -30.680 bonds (distance) P-C4' energy: -28.330 flat angles C4'-P-C4' energy: -27.204 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -41.995 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -550.328053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.328053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.577582 (E_RNA) where: Base-Base interactions energy: -420.518 where: short stacking energy: -154.661 Base-Backbone interact. energy: 1.931 local terms energy: -131.990411 where: bonds (distance) C4'-P energy: -18.229 bonds (distance) P-C4' energy: -29.087 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -16.716 tors. eta vs tors. theta energy: -38.276 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: 7, replica: 4 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -513.343569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.343569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.826119 (E_RNA) where: Base-Base interactions energy: -386.865 where: short stacking energy: -134.127 Base-Backbone interact. energy: -1.399 local terms energy: -132.452706 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -16.126 flat angles C4'-P-C4' energy: -33.764 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -37.596 Dist. restrs. and SS energy: 1.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.891 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -510.098721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.098721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.873650 (E_RNA) where: Base-Base interactions energy: -387.319 where: short stacking energy: -135.861 Base-Backbone interact. energy: 4.418 local terms energy: -130.242793 where: bonds (distance) C4'-P energy: -23.069 bonds (distance) P-C4' energy: -21.852 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -38.225 Dist. restrs. and SS energy: 2.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -500.559474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.559474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.684692 (E_RNA) where: Base-Base interactions energy: -378.812 where: short stacking energy: -141.034 Base-Backbone interact. energy: -0.185 local terms energy: -123.721837 where: bonds (distance) C4'-P energy: -16.544 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -23.282 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -41.683 Dist. restrs. and SS energy: 2.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -483.019524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.019524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.404779 (E_RNA) where: Base-Base interactions energy: -360.285 where: short stacking energy: -134.189 Base-Backbone interact. energy: 0.875 local terms energy: -124.994389 where: bonds (distance) C4'-P energy: -21.533 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -23.225 flat angles P-C4'-P energy: -19.184 tors. eta vs tors. theta energy: -37.930 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: 2 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -593.328228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.328228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.482063 (E_RNA) where: Base-Base interactions energy: -439.838 where: short stacking energy: -167.842 Base-Backbone interact. energy: -0.001 local terms energy: -153.643519 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -52.378 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: 10 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -601.079092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.079092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.320997 (E_RNA) where: Base-Base interactions energy: -425.744 where: short stacking energy: -163.967 Base-Backbone interact. energy: -0.004 local terms energy: -175.572412 where: bonds (distance) C4'-P energy: -32.391 bonds (distance) P-C4' energy: -31.403 flat angles C4'-P-C4' energy: -34.817 flat angles P-C4'-P energy: -26.683 tors. eta vs tors. theta energy: -50.278 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -579.883252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.883252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.086963 (E_RNA) where: Base-Base interactions energy: -425.001 where: short stacking energy: -156.209 Base-Backbone interact. energy: -0.004 local terms energy: -155.082529 where: bonds (distance) C4'-P energy: -21.144 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -49.237 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -553.855678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.855678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.714590 (E_RNA) where: Base-Base interactions energy: -405.361 where: short stacking energy: -153.122 Base-Backbone interact. energy: 2.413 local terms energy: -152.766529 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -31.137 flat angles C4'-P-C4' energy: -34.755 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -41.634 Dist. restrs. and SS energy: 1.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -544.765551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.765551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.527315 (E_RNA) where: Base-Base interactions energy: -406.626 where: short stacking energy: -152.900 Base-Backbone interact. energy: -0.505 local terms energy: -138.396561 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -38.836 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: 6 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -546.255369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.255369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.528816 (E_RNA) where: Base-Base interactions energy: -407.088 where: short stacking energy: -141.542 Base-Backbone interact. energy: -0.802 local terms energy: -138.637898 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -31.701 flat angles C4'-P-C4' energy: -28.994 flat angles P-C4'-P energy: -18.791 tors. eta vs tors. theta energy: -34.945 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -535.822258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.822258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.983320 (E_RNA) where: Base-Base interactions energy: -402.663 where: short stacking energy: -141.678 Base-Backbone interact. energy: -1.433 local terms energy: -131.887200 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -25.317 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -35.503 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: 1 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -504.219107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.219107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.132549 (E_RNA) where: Base-Base interactions energy: -391.637 where: short stacking energy: -144.402 Base-Backbone interact. energy: -0.737 local terms energy: -113.759121 where: bonds (distance) C4'-P energy: -22.220 bonds (distance) P-C4' energy: -15.603 flat angles C4'-P-C4' energy: -27.231 flat angles P-C4'-P energy: -14.718 tors. eta vs tors. theta energy: -33.988 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: 9, replica: 7 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -491.997449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.997449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.040224 (E_RNA) where: Base-Base interactions energy: -376.966 where: short stacking energy: -138.964 Base-Backbone interact. energy: -0.709 local terms energy: -117.365318 where: bonds (distance) C4'-P energy: -15.271 bonds (distance) P-C4' energy: -18.426 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -15.857 tors. eta vs tors. theta energy: -36.715 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: 377 Temperature: 1.350000 Total energy: -477.771620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.771620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.685339 (E_RNA) where: Base-Base interactions energy: -356.745 where: short stacking energy: -128.649 Base-Backbone interact. energy: -1.260 local terms energy: -120.679823 where: bonds (distance) C4'-P energy: -18.012 bonds (distance) P-C4' energy: -19.519 flat angles C4'-P-C4' energy: -25.813 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -37.007 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -598.822403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.822403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.132280 (E_RNA) where: Base-Base interactions energy: -430.893 where: short stacking energy: -160.963 Base-Backbone interact. energy: -0.001 local terms energy: -168.238051 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -35.735 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -50.870 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -587.546949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.546949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.755574 (E_RNA) where: Base-Base interactions energy: -425.876 where: short stacking energy: -157.615 Base-Backbone interact. energy: -0.280 local terms energy: -162.908240 where: bonds (distance) C4'-P energy: -29.879 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -25.389 tors. eta vs tors. theta energy: -50.434 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.308 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -578.229082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.229082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.537569 (E_RNA) where: Base-Base interactions energy: -426.648 where: short stacking energy: -159.873 Base-Backbone interact. energy: -0.001 local terms energy: -151.888214 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -21.301 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -49.726 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -544.351648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.351648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.651715 (E_RNA) where: Base-Base interactions energy: -423.512 where: short stacking energy: -147.553 Base-Backbone interact. energy: -0.315 local terms energy: -120.825101 where: bonds (distance) C4'-P energy: -15.153 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -23.493 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -36.868 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -539.492158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.492158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.229153 (E_RNA) where: Base-Base interactions energy: -395.589 where: short stacking energy: -144.664 Base-Backbone interact. energy: 0.426 local terms energy: -145.065612 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -32.128 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -39.214 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -516.788689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.788689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.780896 (E_RNA) where: Base-Base interactions energy: -374.928 where: short stacking energy: -131.567 Base-Backbone interact. energy: -0.483 local terms energy: -142.369869 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -32.359 flat angles C4'-P-C4' energy: -26.140 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -38.323 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: 4 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -533.329165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.329165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.871800 (E_RNA) where: Base-Base interactions energy: -394.268 where: short stacking energy: -138.019 Base-Backbone interact. energy: -0.290 local terms energy: -139.314478 where: bonds (distance) C4'-P energy: -27.035 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -39.225 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: 1 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -504.256822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.256822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.272095 (E_RNA) where: Base-Base interactions energy: -374.021 where: short stacking energy: -140.205 Base-Backbone interact. energy: 1.883 local terms energy: -133.350440 where: bonds (distance) C4'-P energy: -23.803 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -37.641 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -502.875434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.875434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.245355 (E_RNA) where: Base-Base interactions energy: -366.602 where: short stacking energy: -126.510 Base-Backbone interact. energy: 2.260 local terms energy: -138.903945 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -19.610 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -38.772 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -482.563247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.563247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.373376 (E_RNA) where: Base-Base interactions energy: -366.509 where: short stacking energy: -131.003 Base-Backbone interact. energy: -0.556 local terms energy: -117.237203 where: bonds (distance) C4'-P energy: -13.569 bonds (distance) P-C4' energy: -25.439 flat angles C4'-P-C4' energy: -26.655 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -34.759 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.929 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -598.139722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.139722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.355339 (E_RNA) where: Base-Base interactions energy: -440.330 where: short stacking energy: -168.364 Base-Backbone interact. energy: -0.002 local terms energy: -158.023789 where: bonds (distance) C4'-P energy: -28.493 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -51.527 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -581.426108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.426108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.016942 (E_RNA) where: Base-Base interactions energy: -426.373 where: short stacking energy: -157.138 Base-Backbone interact. energy: -0.244 local terms energy: -156.355576 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -26.457 flat angles P-C4'-P energy: -26.901 tors. eta vs tors. theta energy: -49.691 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.956 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -580.690440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.690440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.048818 (E_RNA) where: Base-Base interactions energy: -417.480 where: short stacking energy: -155.845 Base-Backbone interact. energy: -0.039 local terms energy: -163.530122 where: bonds (distance) C4'-P energy: -27.308 bonds (distance) P-C4' energy: -33.099 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -47.328 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: 5 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -556.307747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.307747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.715182 (E_RNA) where: Base-Base interactions energy: -411.935 where: short stacking energy: -146.043 Base-Backbone interact. energy: -0.422 local terms energy: -144.358164 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -38.953 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -536.473192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.473192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.885768 (E_RNA) where: Base-Base interactions energy: -386.918 where: short stacking energy: -146.679 Base-Backbone interact. energy: 1.017 local terms energy: -151.985066 where: bonds (distance) C4'-P energy: -30.830 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -41.524 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: 6, replica: 4 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -532.899410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.899410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.294245 (E_RNA) where: Base-Base interactions energy: -393.339 where: short stacking energy: -140.263 Base-Backbone interact. energy: 2.683 local terms energy: -143.638842 where: bonds (distance) C4'-P energy: -21.484 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -39.924 Dist. restrs. and SS energy: 1.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -528.258714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.258714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.987481 (E_RNA) where: Base-Base interactions energy: -392.580 where: short stacking energy: -149.390 Base-Backbone interact. energy: -1.191 local terms energy: -137.216100 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -27.963 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -38.093 Dist. restrs. and SS energy: 2.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -516.962522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.962522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.482537 (E_RNA) where: Base-Base interactions energy: -396.684 where: short stacking energy: -137.688 Base-Backbone interact. energy: -0.122 local terms energy: -121.149527 where: bonds (distance) C4'-P energy: -17.051 bonds (distance) P-C4' energy: -17.098 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -15.581 tors. eta vs tors. theta energy: -38.731 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -511.699378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.699378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.886139 (E_RNA) where: Base-Base interactions energy: -373.486 where: short stacking energy: -142.961 Base-Backbone interact. energy: -1.244 local terms energy: -140.155914 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -34.867 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -38.587 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: 379 Temperature: 1.350000 Total energy: -461.541796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.541796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.201145 (E_RNA) where: Base-Base interactions energy: -347.686 where: short stacking energy: -126.248 Base-Backbone interact. energy: 0.255 local terms energy: -118.770385 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -12.897 tors. eta vs tors. theta energy: -32.663 Dist. restrs. and SS energy: 4.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -599.677244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.677244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.813602 (E_RNA) where: Base-Base interactions energy: -430.807 where: short stacking energy: -162.579 Base-Backbone interact. energy: -0.043 local terms energy: -168.963011 where: bonds (distance) C4'-P energy: -29.191 bonds (distance) P-C4' energy: -29.399 flat angles C4'-P-C4' energy: -34.061 flat angles P-C4'-P energy: -25.934 tors. eta vs tors. theta energy: -50.379 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: 2 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -601.251594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.251594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.580431 (E_RNA) where: Base-Base interactions energy: -436.349 where: short stacking energy: -166.798 Base-Backbone interact. energy: -0.001 local terms energy: -166.391391 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -30.503 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -26.333 tors. eta vs tors. theta energy: -49.720 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.161 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -587.347371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.347371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.659971 (E_RNA) where: Base-Base interactions energy: -433.743 where: short stacking energy: -166.553 Base-Backbone interact. energy: -0.000 local terms energy: -153.916410 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -26.939 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -51.198 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -558.943951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.943951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.195119 (E_RNA) where: Base-Base interactions energy: -417.189 where: short stacking energy: -149.053 Base-Backbone interact. energy: 0.192 local terms energy: -142.198108 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -38.110 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -542.380684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.380684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.477554 (E_RNA) where: Base-Base interactions energy: -399.173 where: short stacking energy: -149.214 Base-Backbone interact. energy: 0.680 local terms energy: -144.985250 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -39.548 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -526.616302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.616302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.892984 (E_RNA) where: Base-Base interactions energy: -386.244 where: short stacking energy: -141.996 Base-Backbone interact. energy: 1.840 local terms energy: -145.488514 where: bonds (distance) C4'-P energy: -27.524 bonds (distance) P-C4' energy: -29.842 flat angles C4'-P-C4' energy: -33.188 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -35.299 Dist. restrs. and SS energy: 3.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -531.673062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.673062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.567863 (E_RNA) where: Base-Base interactions energy: -398.752 where: short stacking energy: -143.005 Base-Backbone interact. energy: 1.209 local terms energy: -135.024654 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -10.345 tors. eta vs tors. theta energy: -39.559 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -529.055815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.055815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.481114 (E_RNA) where: Base-Base interactions energy: -391.586 where: short stacking energy: -135.283 Base-Backbone interact. energy: 0.031 local terms energy: -137.926835 where: bonds (distance) C4'-P energy: -21.074 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -40.068 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: 9, replica: 1 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -508.069826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.069826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.337653 (E_RNA) where: Base-Base interactions energy: -381.719 where: short stacking energy: -139.106 Base-Backbone interact. energy: -0.848 local terms energy: -129.770343 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -28.312 flat angles C4'-P-C4' energy: -24.503 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -37.671 Dist. restrs. and SS energy: 4.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -452.865924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.865924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.345955 (E_RNA) where: Base-Base interactions energy: -326.580 where: short stacking energy: -113.926 Base-Backbone interact. energy: 2.994 local terms energy: -131.166954 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -26.641 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -34.529 Dist. restrs. and SS energy: 1.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -592.480442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.480442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.572286 (E_RNA) where: Base-Base interactions energy: -439.477 where: short stacking energy: -165.929 Base-Backbone interact. energy: -0.001 local terms energy: -153.094038 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -22.858 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -49.246 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -584.509170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.509170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.873808 (E_RNA) where: Base-Base interactions energy: -423.602 where: short stacking energy: -159.388 Base-Backbone interact. energy: -0.001 local terms energy: -161.271191 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -33.395 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -47.835 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: 2 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -579.715952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.715952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.735729 (E_RNA) where: Base-Base interactions energy: -425.552 where: short stacking energy: -164.623 Base-Backbone interact. energy: -0.006 local terms energy: -154.177575 where: bonds (distance) C4'-P energy: -30.641 bonds (distance) P-C4' energy: -21.802 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -48.984 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -552.801376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.801376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.206846 (E_RNA) where: Base-Base interactions energy: -410.879 where: short stacking energy: -148.232 Base-Backbone interact. energy: -1.117 local terms energy: -141.211602 where: bonds (distance) C4'-P energy: -26.142 bonds (distance) P-C4' energy: -24.438 flat angles C4'-P-C4' energy: -27.220 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -39.008 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -554.376453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.376453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.665775 (E_RNA) where: Base-Base interactions energy: -411.372 where: short stacking energy: -147.987 Base-Backbone interact. energy: 0.178 local terms energy: -143.471899 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -40.218 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -537.956330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.956330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.739219 (E_RNA) where: Base-Base interactions energy: -391.723 where: short stacking energy: -139.356 Base-Backbone interact. energy: -0.628 local terms energy: -146.388987 where: bonds (distance) C4'-P energy: -27.226 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -41.360 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: 7, replica: 7 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -527.474492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.474492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.519174 (E_RNA) where: Base-Base interactions energy: -400.620 where: short stacking energy: -142.646 Base-Backbone interact. energy: 4.149 local terms energy: -134.671287 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -26.632 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -39.070 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.623 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -519.852772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.852772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.501713 (E_RNA) where: Base-Base interactions energy: -393.804 where: short stacking energy: -139.407 Base-Backbone interact. energy: 6.559 local terms energy: -133.255989 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -18.815 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -39.753 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: 9, replica: 6 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -498.502696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.502696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.516747 (E_RNA) where: Base-Base interactions energy: -367.613 where: short stacking energy: -131.344 Base-Backbone interact. energy: -1.137 local terms energy: -131.766835 where: bonds (distance) C4'-P energy: -15.495 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -23.712 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -42.555 Dist. restrs. and SS energy: 2.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -481.507841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.507841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.106337 (E_RNA) where: Base-Base interactions energy: -368.675 where: short stacking energy: -126.961 Base-Backbone interact. energy: -0.206 local terms energy: -114.225419 where: bonds (distance) C4'-P energy: -13.822 bonds (distance) P-C4' energy: -23.372 flat angles C4'-P-C4' energy: -25.845 flat angles P-C4'-P energy: -16.079 tors. eta vs tors. theta energy: -35.108 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: 8 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -589.760471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.760471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.286240 (E_RNA) where: Base-Base interactions energy: -433.744 where: short stacking energy: -166.360 Base-Backbone interact. energy: -0.123 local terms energy: -156.418886 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -26.371 tors. eta vs tors. theta energy: -47.898 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -592.240082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.240082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.397066 (E_RNA) where: Base-Base interactions energy: -425.027 where: short stacking energy: -161.375 Base-Backbone interact. energy: -0.003 local terms energy: -167.366712 where: bonds (distance) C4'-P energy: -26.821 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -28.416 tors. eta vs tors. theta energy: -51.122 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: 382 Temperature: 1.000000 Total energy: -575.938219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.938219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.218992 (E_RNA) where: Base-Base interactions energy: -416.911 where: short stacking energy: -157.720 Base-Backbone interact. energy: -0.706 local terms energy: -159.075482 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -29.664 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -50.346 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -552.327327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.327327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.098994 (E_RNA) where: Base-Base interactions energy: -402.780 where: short stacking energy: -144.809 Base-Backbone interact. energy: 0.428 local terms energy: -151.270883 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -32.872 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -40.580 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -541.155037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.155037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.722725 (E_RNA) where: Base-Base interactions energy: -399.771 where: short stacking energy: -142.628 Base-Backbone interact. energy: -0.337 local terms energy: -141.614339 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -33.496 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -38.494 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -538.037868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.037868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.972421 (E_RNA) where: Base-Base interactions energy: -394.893 where: short stacking energy: -137.655 Base-Backbone interact. energy: 0.527 local terms energy: -144.605976 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -28.528 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -37.091 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -548.365514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.365514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.645904 (E_RNA) where: Base-Base interactions energy: -408.653 where: short stacking energy: -146.238 Base-Backbone interact. energy: 0.948 local terms energy: -141.235260 where: bonds (distance) C4'-P energy: -14.167 bonds (distance) P-C4' energy: -31.776 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -40.836 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -518.796039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.796039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.998550 (E_RNA) where: Base-Base interactions energy: -385.124 where: short stacking energy: -130.238 Base-Backbone interact. energy: -0.421 local terms energy: -134.186590 where: bonds (distance) C4'-P energy: -23.877 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -36.863 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.733 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -525.115614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.115614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.764850 (E_RNA) where: Base-Base interactions energy: -394.338 where: short stacking energy: -142.460 Base-Backbone interact. energy: 1.718 local terms energy: -133.144183 where: bonds (distance) C4'-P energy: -23.098 bonds (distance) P-C4' energy: -23.628 flat angles C4'-P-C4' energy: -29.294 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -40.802 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: 10, replica: 6 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -488.230788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.230788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.642213 (E_RNA) where: Base-Base interactions energy: -364.700 where: short stacking energy: -128.011 Base-Backbone interact. energy: 2.301 local terms energy: -129.242554 where: bonds (distance) C4'-P energy: -18.124 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -16.520 tors. eta vs tors. theta energy: -37.923 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: 1, replica: 8 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -602.539222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.539222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.056971 (E_RNA) where: Base-Base interactions energy: -427.589 where: short stacking energy: -160.566 Base-Backbone interact. energy: -0.039 local terms energy: -175.428693 where: bonds (distance) C4'-P energy: -34.134 bonds (distance) P-C4' energy: -31.504 flat angles C4'-P-C4' energy: -34.114 flat angles P-C4'-P energy: -26.624 tors. eta vs tors. theta energy: -49.053 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -592.072594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.072594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.324628 (E_RNA) where: Base-Base interactions energy: -433.768 where: short stacking energy: -159.792 Base-Backbone interact. energy: -0.001 local terms energy: -158.555901 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -34.944 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -50.965 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: 2 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -570.703006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.703006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.880722 (E_RNA) where: Base-Base interactions energy: -417.003 where: short stacking energy: -155.559 Base-Backbone interact. energy: -0.042 local terms energy: -155.063854 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -47.216 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.228 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -545.693722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.693722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.526958 (E_RNA) where: Base-Base interactions energy: -404.933 where: short stacking energy: -146.395 Base-Backbone interact. energy: -0.771 local terms energy: -141.822686 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -34.069 flat angles C4'-P-C4' energy: -23.468 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -38.147 Dist. restrs. and SS energy: 1.833 (S_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: 383 Temperature: 1.100000 Total energy: -548.105336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.105336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.516506 (E_RNA) where: Base-Base interactions energy: -409.250 where: short stacking energy: -148.097 Base-Backbone interact. energy: -0.925 local terms energy: -138.341565 where: bonds (distance) C4'-P energy: -19.027 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -26.898 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -38.684 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: 7 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -538.412832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.412832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.653910 (E_RNA) where: Base-Base interactions energy: -406.769 where: short stacking energy: -140.002 Base-Backbone interact. energy: -0.281 local terms energy: -132.603800 where: bonds (distance) C4'-P energy: -16.579 bonds (distance) P-C4' energy: -18.903 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -40.020 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -527.967555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.967555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.638000 (E_RNA) where: Base-Base interactions energy: -392.936 where: short stacking energy: -144.342 Base-Backbone interact. energy: -0.529 local terms energy: -135.173148 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -24.262 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -39.918 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -506.288574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.288574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.580283 (E_RNA) where: Base-Base interactions energy: -382.227 where: short stacking energy: -138.736 Base-Backbone interact. energy: 0.823 local terms energy: -126.175968 where: bonds (distance) C4'-P energy: -29.202 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -23.412 flat angles P-C4'-P energy: -6.734 tors. eta vs tors. theta energy: -37.510 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -505.342177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.342177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.164753 (E_RNA) where: Base-Base interactions energy: -373.331 where: short stacking energy: -133.096 Base-Backbone interact. energy: 0.755 local terms energy: -134.145905 where: bonds (distance) C4'-P energy: -22.353 bonds (distance) P-C4' energy: -23.326 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -37.570 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -498.933215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.933215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.830013 (E_RNA) where: Base-Base interactions energy: -372.917 where: short stacking energy: -146.499 Base-Backbone interact. energy: -0.444 local terms energy: -128.469372 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -25.658 flat angles C4'-P-C4' energy: -23.825 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -39.828 Dist. restrs. and SS energy: 2.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -598.094112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.094112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.299822 (E_RNA) where: Base-Base interactions energy: -438.981 where: short stacking energy: -164.210 Base-Backbone interact. energy: -0.000 local terms energy: -160.151816 where: bonds (distance) C4'-P energy: -20.699 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -34.454 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -51.422 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.833 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -596.989014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.989014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.134898 (E_RNA) where: Base-Base interactions energy: -433.530 where: short stacking energy: -167.442 Base-Backbone interact. energy: -0.000 local terms energy: -163.604779 where: bonds (distance) C4'-P energy: -23.682 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -34.529 flat angles P-C4'-P energy: -25.517 tors. eta vs tors. theta energy: -50.672 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: 384 Temperature: 1.000000 Total energy: -555.524370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.524370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.162127 (E_RNA) where: Base-Base interactions energy: -419.747 where: short stacking energy: -153.044 Base-Backbone interact. energy: 4.858 local terms energy: -141.272939 where: bonds (distance) C4'-P energy: -26.046 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -41.160 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -569.639863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.639863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.732126 (E_RNA) where: Base-Base interactions energy: -417.851 where: short stacking energy: -157.782 Base-Backbone interact. energy: -0.009 local terms energy: -152.871655 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -31.851 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -48.005 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -547.138399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.138399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.323532 (E_RNA) where: Base-Base interactions energy: -407.205 where: short stacking energy: -147.147 Base-Backbone interact. energy: -0.940 local terms energy: -139.179072 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -39.595 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: 4 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -527.671262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.671262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.879886 (E_RNA) where: Base-Base interactions energy: -384.120 where: short stacking energy: -133.603 Base-Backbone interact. energy: -0.412 local terms energy: -144.348356 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -37.122 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: 7, replica: 3 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -517.581119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.581119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.017601 (E_RNA) where: Base-Base interactions energy: -407.793 where: short stacking energy: -145.066 Base-Backbone interact. energy: -1.182 local terms energy: -109.106754 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -16.894 flat angles C4'-P-C4' energy: -22.440 flat angles P-C4'-P energy: -12.289 tors. eta vs tors. theta energy: -36.412 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -515.100057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.100057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.502617 (E_RNA) where: Base-Base interactions energy: -376.995 where: short stacking energy: -137.883 Base-Backbone interact. energy: -0.334 local terms energy: -139.172659 where: bonds (distance) C4'-P energy: -28.749 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -23.109 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: -36.444 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -521.537782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.537782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.969942 (E_RNA) where: Base-Base interactions energy: -388.678 where: short stacking energy: -139.773 Base-Backbone interact. energy: 0.725 local terms energy: -134.017160 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -17.746 tors. eta vs tors. theta energy: -39.623 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -488.387433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.387433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.518180 (E_RNA) where: Base-Base interactions energy: -357.338 where: short stacking energy: -139.157 Base-Backbone interact. energy: 0.043 local terms energy: -134.223708 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -22.619 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -38.059 Dist. restrs. and SS energy: 3.131 (S_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: -598.668968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.668968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.853964 (E_RNA) where: Base-Base interactions energy: -432.301 where: short stacking energy: -163.921 Base-Backbone interact. energy: -0.588 local terms energy: -165.965146 where: bonds (distance) C4'-P energy: -29.846 bonds (distance) P-C4' energy: -33.992 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -48.925 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: 10 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -592.557909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.557909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.760983 (E_RNA) where: Base-Base interactions energy: -442.107 where: short stacking energy: -169.673 Base-Backbone interact. energy: -0.001 local terms energy: -150.653572 where: bonds (distance) C4'-P energy: -26.327 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -49.181 Dist. restrs. and SS energy: 0.203 (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: 5 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -562.045002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.045002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.273807 (E_RNA) where: Base-Base interactions energy: -414.421 where: short stacking energy: -151.320 Base-Backbone interact. energy: 1.985 local terms energy: -150.837386 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -29.592 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -27.270 tors. eta vs tors. theta energy: -39.942 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: 4, replica: 2 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -565.854882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.854882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.990039 (E_RNA) where: Base-Base interactions energy: -410.221 where: short stacking energy: -151.823 Base-Backbone interact. energy: -0.157 local terms energy: -155.611843 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -33.443 flat angles C4'-P-C4' energy: -28.438 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -46.241 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -544.172747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.172747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.972772 (E_RNA) where: Base-Base interactions energy: -411.537 where: short stacking energy: -144.482 Base-Backbone interact. energy: -0.945 local terms energy: -133.490943 where: bonds (distance) C4'-P energy: -17.105 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -39.222 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: 6, replica: 4 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -521.335787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.335787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.130497 (E_RNA) where: Base-Base interactions energy: -392.794 where: short stacking energy: -135.872 Base-Backbone interact. energy: 0.197 local terms energy: -129.533382 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -21.823 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -15.647 tors. eta vs tors. theta energy: -41.045 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -512.637084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.637084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.699492 (E_RNA) where: Base-Base interactions energy: -385.308 where: short stacking energy: -136.540 Base-Backbone interact. energy: -1.291 local terms energy: -130.100056 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -24.819 flat angles P-C4'-P energy: -18.105 tors. eta vs tors. theta energy: -38.520 Dist. restrs. and SS energy: 4.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -514.291831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.291831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.757946 (E_RNA) where: Base-Base interactions energy: -386.980 where: short stacking energy: -133.093 Base-Backbone interact. energy: 1.198 local terms energy: -129.975898 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -20.527 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -36.939 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -488.906027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.906027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.197889 (E_RNA) where: Base-Base interactions energy: -365.436 where: short stacking energy: -130.915 Base-Backbone interact. energy: -0.149 local terms energy: -124.612104 where: bonds (distance) C4'-P energy: -23.103 bonds (distance) P-C4' energy: -23.242 flat angles C4'-P-C4' energy: -28.126 flat angles P-C4'-P energy: -16.109 tors. eta vs tors. theta energy: -34.032 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -485.585862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.585862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.829229 (E_RNA) where: Base-Base interactions energy: -368.764 where: short stacking energy: -134.099 Base-Backbone interact. energy: 1.683 local terms energy: -119.748310 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -22.399 flat angles C4'-P-C4' energy: -24.237 flat angles P-C4'-P energy: -15.873 tors. eta vs tors. theta energy: -34.406 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -600.200173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.200173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.780428 (E_RNA) where: Base-Base interactions energy: -438.688 where: short stacking energy: -166.733 Base-Backbone interact. energy: -0.000 local terms energy: -162.092274 where: bonds (distance) C4'-P energy: -30.153 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -25.486 tors. eta vs tors. theta energy: -50.267 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: 2, replica: 8 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -590.691611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.691611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.731856 (E_RNA) where: Base-Base interactions energy: -422.897 where: short stacking energy: -161.711 Base-Backbone interact. energy: -0.001 local terms energy: -167.834152 where: bonds (distance) C4'-P energy: -29.627 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -33.849 flat angles P-C4'-P energy: -29.011 tors. eta vs tors. theta energy: -49.622 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: 2 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -587.790506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.790506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.910945 (E_RNA) where: Base-Base interactions energy: -423.999 where: short stacking energy: -157.882 Base-Backbone interact. energy: -0.055 local terms energy: -163.856723 where: bonds (distance) C4'-P energy: -27.031 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -51.019 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -556.677103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.677103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.064451 (E_RNA) where: Base-Base interactions energy: -410.147 where: short stacking energy: -144.854 Base-Backbone interact. energy: 0.240 local terms energy: -147.157798 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -31.735 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -39.680 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: 7 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -556.353378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.353378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.673289 (E_RNA) where: Base-Base interactions energy: -413.801 where: short stacking energy: -152.110 Base-Backbone interact. energy: -2.828 local terms energy: -140.064839 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -29.306 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -40.871 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -547.901822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.901822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.220691 (E_RNA) where: Base-Base interactions energy: -397.578 where: short stacking energy: -151.485 Base-Backbone interact. energy: -1.030 local terms energy: -149.612682 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -32.162 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -39.079 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: 1 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -520.523557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.523557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.671942 (E_RNA) where: Base-Base interactions energy: -385.251 where: short stacking energy: -142.658 Base-Backbone interact. energy: -0.069 local terms energy: -138.351479 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -22.160 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -42.121 Dist. restrs. and SS energy: 3.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -514.738136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.738136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.197315 (E_RNA) where: Base-Base interactions energy: -385.596 where: short stacking energy: -142.514 Base-Backbone interact. energy: 1.387 local terms energy: -130.988457 where: bonds (distance) C4'-P energy: -15.897 bonds (distance) P-C4' energy: -29.595 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -14.731 tors. eta vs tors. theta energy: -40.081 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: 9, replica: 6 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -481.070819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.070819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.321364 (E_RNA) where: Base-Base interactions energy: -361.868 where: short stacking energy: -132.597 Base-Backbone interact. energy: -0.998 local terms energy: -125.455663 where: bonds (distance) C4'-P energy: -17.371 bonds (distance) P-C4' energy: -21.861 flat angles C4'-P-C4' energy: -24.638 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -39.847 Dist. restrs. and SS energy: 7.251 (S_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: 386 Temperature: 1.350000 Total energy: -488.734161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.734161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.523751 (E_RNA) where: Base-Base interactions energy: -373.191 where: short stacking energy: -137.096 Base-Backbone interact. energy: 2.339 local terms energy: -118.671334 where: bonds (distance) C4'-P energy: -15.119 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -25.351 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: -35.716 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: 1, replica: 10 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -593.498569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.498569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.766506 (E_RNA) where: Base-Base interactions energy: -432.874 where: short stacking energy: -162.963 Base-Backbone interact. energy: -0.041 local terms energy: -161.141186 where: bonds (distance) C4'-P energy: -15.234 bonds (distance) P-C4' energy: -34.043 flat angles C4'-P-C4' energy: -33.117 flat angles P-C4'-P energy: -26.723 tors. eta vs tors. theta energy: -52.024 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -587.657424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.657424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.949295 (E_RNA) where: Base-Base interactions energy: -427.551 where: short stacking energy: -157.982 Base-Backbone interact. energy: -0.007 local terms energy: -160.391420 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -49.980 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: 8 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -594.746310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.746310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.112418 (E_RNA) where: Base-Base interactions energy: -435.926 where: short stacking energy: -160.229 Base-Backbone interact. energy: -0.575 local terms energy: -158.611168 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -50.843 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -561.838131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.838131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.418429 (E_RNA) where: Base-Base interactions energy: -415.283 where: short stacking energy: -151.478 Base-Backbone interact. energy: 1.198 local terms energy: -148.333589 where: bonds (distance) C4'-P energy: -27.242 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -26.110 tors. eta vs tors. theta energy: -41.209 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: 5, replica: 5 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -536.909215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.909215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.548380 (E_RNA) where: Base-Base interactions energy: -395.673 where: short stacking energy: -140.082 Base-Backbone interact. energy: 3.127 local terms energy: -145.002326 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -37.927 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -540.113679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.113679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.597221 (E_RNA) where: Base-Base interactions energy: -405.374 where: short stacking energy: -143.701 Base-Backbone interact. energy: -1.226 local terms energy: -133.997449 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -23.610 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -40.065 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -534.312810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.312810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.250309 (E_RNA) where: Base-Base interactions energy: -394.457 where: short stacking energy: -137.150 Base-Backbone interact. energy: -0.551 local terms energy: -140.243022 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -40.169 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -505.294729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.294729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.918352 (E_RNA) where: Base-Base interactions energy: -380.648 where: short stacking energy: -137.617 Base-Backbone interact. energy: 6.862 local terms energy: -135.132120 where: bonds (distance) C4'-P energy: -14.881 bonds (distance) P-C4' energy: -24.928 flat angles C4'-P-C4' energy: -32.903 flat angles P-C4'-P energy: -25.049 tors. eta vs tors. theta energy: -37.371 Dist. restrs. and SS energy: 3.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -512.142366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.142366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.989626 (E_RNA) where: Base-Base interactions energy: -378.669 where: short stacking energy: -141.209 Base-Backbone interact. energy: 2.925 local terms energy: -138.508793 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -19.515 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -39.081 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.263 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -487.863957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.863957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.521196 (E_RNA) where: Base-Base interactions energy: -356.173 where: short stacking energy: -132.306 Base-Backbone interact. energy: 0.730 local terms energy: -136.221631 where: bonds (distance) C4'-P energy: -30.110 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -22.105 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: -38.598 Dist. restrs. and SS energy: 3.657 (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: 388 Temperature: 0.900000 Total energy: -591.615408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.615408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.126574 (E_RNA) where: Base-Base interactions energy: -429.653 where: short stacking energy: -160.944 Base-Backbone interact. energy: -0.001 local terms energy: -162.472776 where: bonds (distance) C4'-P energy: -28.896 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -49.659 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: 2 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -579.071934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.071934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.346646 (E_RNA) where: Base-Base interactions energy: -424.818 where: short stacking energy: -156.435 Base-Backbone interact. energy: -0.215 local terms energy: -154.314539 where: bonds (distance) C4'-P energy: -28.879 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -48.486 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: 388 Temperature: 1.000000 Total energy: -593.596279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.596279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.694626 (E_RNA) where: Base-Base interactions energy: -431.778 where: short stacking energy: -162.975 Base-Backbone interact. energy: -0.001 local terms energy: -161.916343 where: bonds (distance) C4'-P energy: -27.666 bonds (distance) P-C4' energy: -32.035 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -46.570 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -554.327141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.327141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.994798 (E_RNA) where: Base-Base interactions energy: -415.848 where: short stacking energy: -148.078 Base-Backbone interact. energy: -0.426 local terms energy: -138.720484 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -24.745 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -17.298 tors. eta vs tors. theta energy: -42.677 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -539.006421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.006421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.451459 (E_RNA) where: Base-Base interactions energy: -385.821 where: short stacking energy: -145.872 Base-Backbone interact. energy: -1.383 local terms energy: -153.247941 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -27.593 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -41.073 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -519.148880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.148880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.476597 (E_RNA) where: Base-Base interactions energy: -374.724 where: short stacking energy: -129.087 Base-Backbone interact. energy: -1.393 local terms energy: -144.359848 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -33.706 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -40.278 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -519.987502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.987502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.936975 (E_RNA) where: Base-Base interactions energy: -383.407 where: short stacking energy: -136.906 Base-Backbone interact. energy: 0.378 local terms energy: -138.907416 where: bonds (distance) C4'-P energy: -22.930 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -17.680 tors. eta vs tors. theta energy: -41.732 Dist. restrs. and SS energy: 1.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -490.843701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.843701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.025399 (E_RNA) where: Base-Base interactions energy: -367.698 where: short stacking energy: -135.929 Base-Backbone interact. energy: -0.070 local terms energy: -125.257964 where: bonds (distance) C4'-P energy: -17.506 bonds (distance) P-C4' energy: -19.965 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -39.187 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: 9, replica: 9 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -507.060849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.060849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.484129 (E_RNA) where: Base-Base interactions energy: -387.834 where: short stacking energy: -140.620 Base-Backbone interact. energy: -0.265 local terms energy: -122.923775 where: bonds (distance) C4'-P energy: -21.537 bonds (distance) P-C4' energy: -29.901 flat angles C4'-P-C4' energy: -20.905 flat angles P-C4'-P energy: -15.514 tors. eta vs tors. theta energy: -35.065 Dist. restrs. and SS energy: 2.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.539 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -496.828296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.828296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.785303 (E_RNA) where: Base-Base interactions energy: -375.148 where: short stacking energy: -130.875 Base-Backbone interact. energy: -2.283 local terms energy: -122.050381 where: bonds (distance) C4'-P energy: -16.798 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -26.650 flat angles P-C4'-P energy: -15.385 tors. eta vs tors. theta energy: -39.591 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.696 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -593.347944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.347944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.651626 (E_RNA) where: Base-Base interactions energy: -434.777 where: short stacking energy: -164.057 Base-Backbone interact. energy: -0.004 local terms energy: -158.870842 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -34.790 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -51.174 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: 8 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -585.614507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.614507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.906368 (E_RNA) where: Base-Base interactions energy: -423.194 where: short stacking energy: -162.083 Base-Backbone interact. energy: -0.621 local terms energy: -162.091183 where: bonds (distance) C4'-P energy: -27.919 bonds (distance) P-C4' energy: -23.417 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -27.006 tors. eta vs tors. theta energy: -51.815 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: 2 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -571.446522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.446522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.198039 (E_RNA) where: Base-Base interactions energy: -414.867 where: short stacking energy: -155.338 Base-Backbone interact. energy: -0.895 local terms energy: -157.896297 where: bonds (distance) C4'-P energy: -30.131 bonds (distance) P-C4' energy: -26.113 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -49.003 Dist. restrs. and SS energy: 0.752 (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: 5 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -549.495762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.495762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.648276 (E_RNA) where: Base-Base interactions energy: -410.388 where: short stacking energy: -149.464 Base-Backbone interact. energy: -0.343 local terms energy: -140.916977 where: bonds (distance) C4'-P energy: -19.549 bonds (distance) P-C4' energy: -29.838 flat angles C4'-P-C4' energy: -28.736 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -41.521 Dist. restrs. and SS energy: 2.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -545.740508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.740508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.106996 (E_RNA) where: Base-Base interactions energy: -401.957 where: short stacking energy: -138.310 Base-Backbone interact. energy: -1.259 local terms energy: -142.890916 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -31.006 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -41.012 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -514.915659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.915659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.825638 (E_RNA) where: Base-Base interactions energy: -380.297 where: short stacking energy: -136.074 Base-Backbone interact. energy: 0.088 local terms energy: -135.616835 where: bonds (distance) C4'-P energy: -26.150 bonds (distance) P-C4' energy: -20.211 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -35.568 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -526.398995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.398995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.452741 (E_RNA) where: Base-Base interactions energy: -390.032 where: short stacking energy: -139.007 Base-Backbone interact. energy: -0.239 local terms energy: -137.181322 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -39.268 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -514.490844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.490844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.364709 (E_RNA) where: Base-Base interactions energy: -381.620 where: short stacking energy: -142.064 Base-Backbone interact. energy: 0.543 local terms energy: -135.152372 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -18.502 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -18.807 tors. eta vs tors. theta energy: -42.235 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.864 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -490.300644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.300644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.556500 (E_RNA) where: Base-Base interactions energy: -368.345 where: short stacking energy: -130.653 Base-Backbone interact. energy: -1.284 local terms energy: -121.927134 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -20.702 flat angles C4'-P-C4' energy: -22.846 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -36.532 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -495.883963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.883963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.961968 (E_RNA) where: Base-Base interactions energy: -371.988 where: short stacking energy: -136.112 Base-Backbone interact. energy: -1.283 local terms energy: -123.691742 where: bonds (distance) C4'-P energy: -17.148 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -23.418 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -38.000 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -601.673912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.673912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.830447 (E_RNA) where: Base-Base interactions energy: -435.106 where: short stacking energy: -163.756 Base-Backbone interact. energy: -0.000 local terms energy: -166.905594 where: bonds (distance) C4'-P energy: -25.214 bonds (distance) P-C4' energy: -32.563 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -26.597 tors. eta vs tors. theta energy: -50.601 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -589.876011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.876011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.015295 (E_RNA) where: Base-Base interactions energy: -426.167 where: short stacking energy: -160.038 Base-Backbone interact. energy: -0.003 local terms energy: -163.955713 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -32.017 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -49.659 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -568.608655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.608655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.198343 (E_RNA) where: Base-Base interactions energy: -421.756 where: short stacking energy: -155.562 Base-Backbone interact. energy: 0.637 local terms energy: -149.080027 where: bonds (distance) C4'-P energy: -28.705 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -43.848 Dist. restrs. and SS energy: 1.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -573.320422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.320422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.796818 (E_RNA) where: Base-Base interactions energy: -414.224 where: short stacking energy: -155.077 Base-Backbone interact. energy: 0.005 local terms energy: -160.121181 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -33.311 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -49.349 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -536.927231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.927231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.443340 (E_RNA) where: Base-Base interactions energy: -405.348 where: short stacking energy: -144.110 Base-Backbone interact. energy: 1.319 local terms energy: -133.414009 where: bonds (distance) C4'-P energy: -19.453 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -39.932 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: 1 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -520.598168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.598168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.721705 (E_RNA) where: Base-Base interactions energy: -397.829 where: short stacking energy: -136.889 Base-Backbone interact. energy: -0.095 local terms energy: -123.797004 where: bonds (distance) C4'-P energy: -22.569 bonds (distance) P-C4' energy: -18.491 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -17.700 tors. eta vs tors. theta energy: -36.168 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -521.218695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.218695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.751048 (E_RNA) where: Base-Base interactions energy: -373.189 where: short stacking energy: -133.999 Base-Backbone interact. energy: -0.371 local terms energy: -148.308670 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -32.139 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -41.068 Dist. restrs. and SS energy: 0.532 (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: 4 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -516.893896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.893896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.252055 (E_RNA) where: Base-Base interactions energy: -385.641 where: short stacking energy: -134.176 Base-Backbone interact. energy: -0.282 local terms energy: -132.329063 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -22.738 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -39.520 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: 6 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -514.459367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.459367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.417489 (E_RNA) where: Base-Base interactions energy: -382.787 where: short stacking energy: -134.947 Base-Backbone interact. energy: 6.620 local terms energy: -139.250901 where: bonds (distance) C4'-P energy: -27.719 bonds (distance) P-C4' energy: -21.384 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -40.592 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -511.527238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.527238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.858343 (E_RNA) where: Base-Base interactions energy: -386.651 where: short stacking energy: -138.091 Base-Backbone interact. energy: 1.240 local terms energy: -127.634366 where: bonds (distance) C4'-P energy: -13.274 bonds (distance) P-C4' energy: -21.702 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -39.645 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -600.491660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.491660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.608837 (E_RNA) where: Base-Base interactions energy: -441.497 where: short stacking energy: -165.562 Base-Backbone interact. energy: -0.047 local terms energy: -159.064536 where: bonds (distance) C4'-P energy: -18.773 bonds (distance) P-C4' energy: -28.654 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -28.703 tors. eta vs tors. theta energy: -49.507 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: 5 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -573.597377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.597377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.904663 (E_RNA) where: Base-Base interactions energy: -420.130 where: short stacking energy: -152.820 Base-Backbone interact. energy: -1.097 local terms energy: -152.678137 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -35.498 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -42.598 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: 10 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -595.399551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.399551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.512680 (E_RNA) where: Base-Base interactions energy: -431.152 where: short stacking energy: -164.413 Base-Backbone interact. energy: -0.001 local terms energy: -164.359692 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -31.878 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -48.007 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -557.698271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.698271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.231860 (E_RNA) where: Base-Base interactions energy: -408.794 where: short stacking energy: -147.119 Base-Backbone interact. energy: 1.662 local terms energy: -151.099985 where: bonds (distance) C4'-P energy: -29.341 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -41.511 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: 2 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -573.442534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.442534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.844814 (E_RNA) where: Base-Base interactions energy: -419.492 where: short stacking energy: -155.967 Base-Backbone interact. energy: 4.764 local terms energy: -159.549262 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -33.524 flat angles C4'-P-C4' energy: -27.011 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -49.177 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -523.004421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.004421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.947365 (E_RNA) where: Base-Base interactions energy: -389.811 where: short stacking energy: -142.409 Base-Backbone interact. energy: -0.070 local terms energy: -136.066387 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -23.079 flat angles C4'-P-C4' energy: -25.620 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -40.269 Dist. restrs. and SS energy: 2.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -524.008585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.008585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.577147 (E_RNA) where: Base-Base interactions energy: -390.130 where: short stacking energy: -141.394 Base-Backbone interact. energy: -0.309 local terms energy: -134.138088 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -20.915 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -17.368 tors. eta vs tors. theta energy: -41.814 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: 8, replica: 6 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -511.472851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.472851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.628700 (E_RNA) where: Base-Base interactions energy: -392.733 where: short stacking energy: -141.350 Base-Backbone interact. energy: -1.600 local terms energy: -120.295865 where: bonds (distance) C4'-P energy: -9.917 bonds (distance) P-C4' energy: -20.061 flat angles C4'-P-C4' energy: -29.190 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -39.136 Dist. restrs. and SS energy: 3.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -508.347431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.347431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.744381 (E_RNA) where: Base-Base interactions energy: -383.564 where: short stacking energy: -140.431 Base-Backbone interact. energy: -0.003 local terms energy: -127.177332 where: bonds (distance) C4'-P energy: -22.399 bonds (distance) P-C4' energy: -16.020 flat angles C4'-P-C4' energy: -23.885 flat angles P-C4'-P energy: -25.742 tors. eta vs tors. theta energy: -39.132 Dist. restrs. and SS energy: 2.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -498.586529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.586529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.006911 (E_RNA) where: Base-Base interactions energy: -370.449 where: short stacking energy: -131.378 Base-Backbone interact. energy: 4.563 local terms energy: -133.120363 where: bonds (distance) C4'-P energy: -29.571 bonds (distance) P-C4' energy: -21.421 flat angles C4'-P-C4' energy: -20.239 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -40.144 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: 1, replica: 8 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -600.661622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.661622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.768861 (E_RNA) where: Base-Base interactions energy: -440.851 where: short stacking energy: -170.505 Base-Backbone interact. energy: -0.008 local terms energy: -159.909886 where: bonds (distance) C4'-P energy: -26.510 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -52.352 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: 5 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -577.456063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.456063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.909120 (E_RNA) where: Base-Base interactions energy: -418.817 where: short stacking energy: -154.035 Base-Backbone interact. energy: 0.201 local terms energy: -159.292924 where: bonds (distance) C4'-P energy: -32.263 bonds (distance) P-C4' energy: -29.636 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -40.957 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -585.849065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.849065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.131824 (E_RNA) where: Base-Base interactions energy: -430.175 where: short stacking energy: -163.773 Base-Backbone interact. energy: -0.001 local terms energy: -155.955773 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -34.110 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -48.334 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -552.486035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.486035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.215977 (E_RNA) where: Base-Base interactions energy: -409.323 where: short stacking energy: -145.596 Base-Backbone interact. energy: 3.339 local terms energy: -147.232221 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -32.761 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -38.839 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: 5, replica: 2 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -573.426846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.426846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.689760 (E_RNA) where: Base-Base interactions energy: -421.805 where: short stacking energy: -158.071 Base-Backbone interact. energy: -0.017 local terms energy: -151.867993 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -23.657 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -18.539 tors. eta vs tors. theta energy: -50.352 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: 1 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -537.768743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.768743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.709499 (E_RNA) where: Base-Base interactions energy: -397.299 where: short stacking energy: -141.444 Base-Backbone interact. energy: 0.292 local terms energy: -141.702695 where: bonds (distance) C4'-P energy: -28.606 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -37.749 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -514.867398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.867398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.655573 (E_RNA) where: Base-Base interactions energy: -389.815 where: short stacking energy: -138.160 Base-Backbone interact. energy: 1.455 local terms energy: -127.295458 where: bonds (distance) C4'-P energy: -19.772 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -27.895 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -39.078 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -526.218197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.218197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.996185 (E_RNA) where: Base-Base interactions energy: -382.222 where: short stacking energy: -135.805 Base-Backbone interact. energy: 1.688 local terms energy: -146.461827 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -25.918 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -41.079 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: 3 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -512.434246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.434246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.201939 (E_RNA) where: Base-Base interactions energy: -378.354 where: short stacking energy: -131.939 Base-Backbone interact. energy: 4.383 local terms energy: -141.352545 where: bonds (distance) C4'-P energy: -23.732 bonds (distance) P-C4' energy: -25.884 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -23.873 tors. eta vs tors. theta energy: -38.909 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.121 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -478.970572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.970572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.352371 (E_RNA) where: Base-Base interactions energy: -352.568 where: short stacking energy: -123.579 Base-Backbone interact. energy: -0.659 local terms energy: -128.125547 where: bonds (distance) C4'-P energy: -16.057 bonds (distance) P-C4' energy: -27.439 flat angles C4'-P-C4' energy: -27.818 flat angles P-C4'-P energy: -19.302 tors. eta vs tors. theta energy: -37.509 Dist. restrs. and SS energy: 2.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -607.769077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.769077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.061325 (E_RNA) where: Base-Base interactions energy: -434.142 where: short stacking energy: -164.867 Base-Backbone interact. energy: -0.001 local terms energy: -174.391266 where: bonds (distance) C4'-P energy: -27.844 bonds (distance) P-C4' energy: -30.943 flat angles C4'-P-C4' energy: -34.785 flat angles P-C4'-P energy: -27.780 tors. eta vs tors. theta energy: -53.040 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -586.523180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.523180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.772776 (E_RNA) where: Base-Base interactions energy: -433.513 where: short stacking energy: -164.280 Base-Backbone interact. energy: -0.004 local terms energy: -153.255860 where: bonds (distance) C4'-P energy: -18.826 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -27.327 tors. eta vs tors. theta energy: -49.402 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -569.830437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.830437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.066653 (E_RNA) where: Base-Base interactions energy: -422.706 where: short stacking energy: -151.476 Base-Backbone interact. energy: 2.410 local terms energy: -149.771107 where: bonds (distance) C4'-P energy: -25.214 bonds (distance) P-C4' energy: -30.574 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -40.763 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -553.994616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.994616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.760953 (E_RNA) where: Base-Base interactions energy: -415.259 where: short stacking energy: -156.299 Base-Backbone interact. energy: -0.007 local terms energy: -140.845927 where: bonds (distance) C4'-P energy: -24.267 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -14.275 tors. eta vs tors. theta energy: -48.010 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.351 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -553.145727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.145727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.262714 (E_RNA) where: Base-Base interactions energy: -409.606 where: short stacking energy: -142.360 Base-Backbone interact. energy: -0.935 local terms energy: -143.722415 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -28.588 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -38.045 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -520.239443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.239443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.211688 (E_RNA) where: Base-Base interactions energy: -393.244 where: short stacking energy: -140.787 Base-Backbone interact. energy: 1.219 local terms energy: -131.186050 where: bonds (distance) C4'-P energy: -18.736 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -26.794 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -39.379 Dist. restrs. and SS energy: 2.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -505.759924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.759924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.314653 (E_RNA) where: Base-Base interactions energy: -375.262 where: short stacking energy: -134.273 Base-Backbone interact. energy: 1.793 local terms energy: -132.845835 where: bonds (distance) C4'-P energy: -23.454 bonds (distance) P-C4' energy: -21.610 flat angles C4'-P-C4' energy: -26.809 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -38.370 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: 9 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -519.473208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.473208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.045556 (E_RNA) where: Base-Base interactions energy: -392.165 where: short stacking energy: -142.417 Base-Backbone interact. energy: 1.482 local terms energy: -131.362443 where: bonds (distance) C4'-P energy: -18.161 bonds (distance) P-C4' energy: -21.379 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -18.245 tors. eta vs tors. theta energy: -41.672 Dist. restrs. and SS energy: 2.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -490.791136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.791136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.366045 (E_RNA) where: Base-Base interactions energy: -382.672 where: short stacking energy: -133.968 Base-Backbone interact. energy: 3.293 local terms energy: -112.805801 where: bonds (distance) C4'-P energy: -18.211 bonds (distance) P-C4' energy: -20.177 flat angles C4'-P-C4' energy: -25.139 flat angles P-C4'-P energy: -14.633 tors. eta vs tors. theta energy: -34.645 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.819 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -512.928632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.928632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.167461 (E_RNA) where: Base-Base interactions energy: -373.232 where: short stacking energy: -133.693 Base-Backbone interact. energy: -1.787 local terms energy: -139.148204 where: bonds (distance) C4'-P energy: -20.109 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -41.208 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -596.051502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.051502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.831944 (E_RNA) where: Base-Base interactions energy: -434.077 where: short stacking energy: -163.830 Base-Backbone interact. energy: -0.002 local terms energy: -162.753091 where: bonds (distance) C4'-P energy: -27.603 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -50.157 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -594.181336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.181336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.700885 (E_RNA) where: Base-Base interactions energy: -423.534 where: short stacking energy: -159.083 Base-Backbone interact. energy: -0.006 local terms energy: -171.160767 where: bonds (distance) C4'-P energy: -30.084 bonds (distance) P-C4' energy: -32.098 flat angles C4'-P-C4' energy: -33.707 flat angles P-C4'-P energy: -26.083 tors. eta vs tors. theta energy: -49.189 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: 2 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -569.087162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.087162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.389288 (E_RNA) where: Base-Base interactions energy: -411.493 where: short stacking energy: -151.048 Base-Backbone interact. energy: -0.131 local terms energy: -157.764833 where: bonds (distance) C4'-P energy: -25.906 bonds (distance) P-C4' energy: -32.005 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -49.209 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -550.377925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.377925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.079553 (E_RNA) where: Base-Base interactions energy: -393.262 where: short stacking energy: -142.272 Base-Backbone interact. energy: -0.478 local terms energy: -157.339963 where: bonds (distance) C4'-P energy: -29.767 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -33.239 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -42.358 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -523.154697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.154697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.621791 (E_RNA) where: Base-Base interactions energy: -387.331 where: short stacking energy: -140.696 Base-Backbone interact. energy: -0.516 local terms energy: -137.774475 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -26.902 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -39.636 Dist. restrs. and SS energy: 2.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -539.854456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.854456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.136129 (E_RNA) where: Base-Base interactions energy: -409.743 where: short stacking energy: -142.144 Base-Backbone interact. energy: -0.481 local terms energy: -129.911847 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -19.646 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -38.592 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: 6 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -512.757462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.757462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.661562 (E_RNA) where: Base-Base interactions energy: -375.339 where: short stacking energy: -128.106 Base-Backbone interact. energy: -0.665 local terms energy: -137.657162 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -23.655 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -39.210 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: 8, replica: 9 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -526.394404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.394404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.461250 (E_RNA) where: Base-Base interactions energy: -386.492 where: short stacking energy: -143.688 Base-Backbone interact. energy: -0.741 local terms energy: -140.228367 where: bonds (distance) C4'-P energy: -27.919 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -18.207 tors. eta vs tors. theta energy: -38.869 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -521.639409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.639409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.895017 (E_RNA) where: Base-Base interactions energy: -400.524 where: short stacking energy: -143.207 Base-Backbone interact. energy: -0.790 local terms energy: -121.580928 where: bonds (distance) C4'-P energy: -15.604 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -39.445 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -502.354569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.354569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.687767 (E_RNA) where: Base-Base interactions energy: -372.524 where: short stacking energy: -133.864 Base-Backbone interact. energy: -0.580 local terms energy: -130.584303 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -19.099 flat angles C4'-P-C4' energy: -28.047 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -37.648 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -602.355104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.355104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.443205 (E_RNA) where: Base-Base interactions energy: -439.058 where: short stacking energy: -160.651 Base-Backbone interact. energy: -0.041 local terms energy: -163.343393 where: bonds (distance) C4'-P energy: -28.132 bonds (distance) P-C4' energy: -29.534 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -25.160 tors. eta vs tors. theta energy: -49.912 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -578.972865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.972865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.025990 (E_RNA) where: Base-Base interactions energy: -427.668 where: short stacking energy: -154.961 Base-Backbone interact. energy: -0.001 local terms energy: -152.177823 where: bonds (distance) C4'-P energy: -28.060 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -50.460 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.821 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -589.427632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.427632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.623143 (E_RNA) where: Base-Base interactions energy: -436.888 where: short stacking energy: -163.939 Base-Backbone interact. energy: -0.001 local terms energy: -152.733897 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -47.565 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: 1 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -539.480178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.480178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.196610 (E_RNA) where: Base-Base interactions energy: -407.184 where: short stacking energy: -148.137 Base-Backbone interact. energy: -1.705 local terms energy: -131.307698 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -29.158 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -15.945 tors. eta vs tors. theta energy: -36.815 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -538.349021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.349021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.900900 (E_RNA) where: Base-Base interactions energy: -399.313 where: short stacking energy: -145.896 Base-Backbone interact. energy: 0.727 local terms energy: -140.315418 where: bonds (distance) C4'-P energy: -23.483 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -37.114 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -532.406691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.406691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.030182 (E_RNA) where: Base-Base interactions energy: -389.235 where: short stacking energy: -138.512 Base-Backbone interact. energy: 0.200 local terms energy: -143.995556 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -31.060 flat angles C4'-P-C4' energy: -26.570 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -38.273 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -526.778650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.778650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.373389 (E_RNA) where: Base-Base interactions energy: -399.124 where: short stacking energy: -142.540 Base-Backbone interact. energy: 1.788 local terms energy: -131.037240 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -11.138 tors. eta vs tors. theta energy: -41.634 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -508.132957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.132957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.135543 (E_RNA) where: Base-Base interactions energy: -373.162 where: short stacking energy: -134.779 Base-Backbone interact. energy: -1.239 local terms energy: -137.734349 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -37.112 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: 9, replica: 9 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -513.982927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.982927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.263983 (E_RNA) where: Base-Base interactions energy: -391.786 where: short stacking energy: -144.956 Base-Backbone interact. energy: 4.029 local terms energy: -127.506879 where: bonds (distance) C4'-P energy: -17.923 bonds (distance) P-C4' energy: -18.105 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -40.957 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -511.015124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.015124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.173890 (E_RNA) where: Base-Base interactions energy: -379.631 where: short stacking energy: -136.869 Base-Backbone interact. energy: -1.314 local terms energy: -131.228472 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -25.768 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -39.115 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -594.542988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.542988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.851756 (E_RNA) where: Base-Base interactions energy: -437.320 where: short stacking energy: -166.041 Base-Backbone interact. energy: -0.001 local terms energy: -158.073787 where: bonds (distance) C4'-P energy: -30.450 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -52.256 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -592.799838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.799838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.149416 (E_RNA) where: Base-Base interactions energy: -427.295 where: short stacking energy: -160.433 Base-Backbone interact. energy: -0.415 local terms energy: -165.739141 where: bonds (distance) C4'-P energy: -29.005 bonds (distance) P-C4' energy: -28.953 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -52.610 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -581.954630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.954630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.236101 (E_RNA) where: Base-Base interactions energy: -438.615 where: short stacking energy: -164.792 Base-Backbone interact. energy: -0.001 local terms energy: -143.619994 where: bonds (distance) C4'-P energy: -18.858 bonds (distance) P-C4' energy: -22.819 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -50.359 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: 1 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -509.880018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.880018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.645698 (E_RNA) where: Base-Base interactions energy: -380.563 where: short stacking energy: -131.831 Base-Backbone interact. energy: -0.614 local terms energy: -131.469453 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -14.380 tors. eta vs tors. theta energy: -37.276 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: 5, replica: 6 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -528.089676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.089676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.282057 (E_RNA) where: Base-Base interactions energy: -395.642 where: short stacking energy: -149.367 Base-Backbone interact. energy: -0.736 local terms energy: -132.904098 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -22.612 flat angles C4'-P-C4' energy: -28.339 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -37.721 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: 6, replica: 5 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -513.860916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.860916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.747071 (E_RNA) where: Base-Base interactions energy: -377.367 where: short stacking energy: -134.216 Base-Backbone interact. energy: -0.178 local terms energy: -137.201902 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -34.757 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -520.956612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.956612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.681995 (E_RNA) where: Base-Base interactions energy: -402.804 where: short stacking energy: -140.858 Base-Backbone interact. energy: 1.020 local terms energy: -119.898599 where: bonds (distance) C4'-P energy: -14.402 bonds (distance) P-C4' energy: -18.685 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -35.311 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: 7 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -509.181800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.181800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.398143 (E_RNA) where: Base-Base interactions energy: -395.734 where: short stacking energy: -139.535 Base-Backbone interact. energy: -0.285 local terms energy: -114.378618 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -20.066 flat angles C4'-P-C4' energy: -22.342 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -34.027 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: 9 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -505.853692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.853692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.591443 (E_RNA) where: Base-Base interactions energy: -383.127 where: short stacking energy: -135.981 Base-Backbone interact. energy: 1.094 local terms energy: -124.558366 where: bonds (distance) C4'-P energy: -17.206 bonds (distance) P-C4' energy: -20.861 flat angles C4'-P-C4' energy: -28.478 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -38.834 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -494.472438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.472438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.829860 (E_RNA) where: Base-Base interactions energy: -359.764 where: short stacking energy: -131.593 Base-Backbone interact. energy: -2.232 local terms energy: -133.834421 where: bonds (distance) C4'-P energy: -17.886 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: -41.287 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: 1, replica: 2 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -594.789965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.789965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.974102 (E_RNA) where: Base-Base interactions energy: -432.471 where: short stacking energy: -160.115 Base-Backbone interact. energy: -0.006 local terms energy: -164.583596 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -31.135 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -26.461 tors. eta vs tors. theta energy: -50.624 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.086 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -595.165778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.165778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.558791 (E_RNA) where: Base-Base interactions energy: -437.124 where: short stacking energy: -164.780 Base-Backbone interact. energy: -0.124 local terms energy: -158.311707 where: bonds (distance) C4'-P energy: -25.583 bonds (distance) P-C4' energy: -24.125 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -51.073 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -591.191169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.191169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.711077 (E_RNA) where: Base-Base interactions energy: -428.165 where: short stacking energy: -158.296 Base-Backbone interact. energy: -0.122 local terms energy: -163.423909 where: bonds (distance) C4'-P energy: -27.015 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -51.715 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -541.485604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.485604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.245486 (E_RNA) where: Base-Base interactions energy: -403.965 where: short stacking energy: -144.278 Base-Backbone interact. energy: 1.866 local terms energy: -140.146257 where: bonds (distance) C4'-P energy: -20.175 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -40.714 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: 5, replica: 1 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -509.610829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.610829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.359504 (E_RNA) where: Base-Base interactions energy: -380.534 where: short stacking energy: -137.350 Base-Backbone interact. energy: 3.494 local terms energy: -133.320025 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -36.667 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -527.208158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.208158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.586153 (E_RNA) where: Base-Base interactions energy: -389.717 where: short stacking energy: -145.517 Base-Backbone interact. energy: -1.007 local terms energy: -140.862599 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -24.935 flat angles C4'-P-C4' energy: -27.038 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -40.602 Dist. restrs. and SS energy: 4.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -509.320672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.320672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.904594 (E_RNA) where: Base-Base interactions energy: -379.137 where: short stacking energy: -140.967 Base-Backbone interact. energy: -0.268 local terms energy: -133.500381 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -20.819 flat angles C4'-P-C4' energy: -35.169 flat angles P-C4'-P energy: -16.191 tors. eta vs tors. theta energy: -36.593 Dist. restrs. and SS energy: 3.584 (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: 9 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -495.095218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.095218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.004739 (E_RNA) where: Base-Base interactions energy: -370.814 where: short stacking energy: -129.788 Base-Backbone interact. energy: 0.120 local terms energy: -129.311421 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -22.530 flat angles C4'-P-C4' energy: -24.711 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -37.590 Dist. restrs. and SS energy: 4.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -513.312603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.312603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.609378 (E_RNA) where: Base-Base interactions energy: -392.839 where: short stacking energy: -145.162 Base-Backbone interact. energy: 3.532 local terms energy: -124.301962 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -24.177 flat angles P-C4'-P energy: -11.947 tors. eta vs tors. theta energy: -36.330 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: 10, replica: 4 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -515.202924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.202924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.271017 (E_RNA) where: Base-Base interactions energy: -386.301 where: short stacking energy: -139.994 Base-Backbone interact. energy: -0.832 local terms energy: -129.137861 where: bonds (distance) C4'-P energy: -17.932 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -26.824 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -37.997 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -598.596723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.596723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.659177 (E_RNA) where: Base-Base interactions energy: -434.692 where: short stacking energy: -160.776 Base-Backbone interact. energy: 0.196 local terms energy: -166.692077 where: bonds (distance) C4'-P energy: -25.760 bonds (distance) P-C4' energy: -29.883 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -26.633 tors. eta vs tors. theta energy: -52.593 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.528 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -596.736158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.736158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.112928 (E_RNA) where: Base-Base interactions energy: -429.493 where: short stacking energy: -163.466 Base-Backbone interact. energy: -0.043 local terms energy: -167.576549 where: bonds (distance) C4'-P energy: -29.614 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: -51.418 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -586.147185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.147185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.408572 (E_RNA) where: Base-Base interactions energy: -429.383 where: short stacking energy: -167.923 Base-Backbone interact. energy: -0.003 local terms energy: -157.022977 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -48.993 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: 4, replica: 6 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -545.075140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.075140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.573470 (E_RNA) where: Base-Base interactions energy: -408.114 where: short stacking energy: -145.349 Base-Backbone interact. energy: -0.455 local terms energy: -137.004759 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -36.998 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -530.035935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.035935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.848196 (E_RNA) where: Base-Base interactions energy: -395.603 where: short stacking energy: -138.254 Base-Backbone interact. energy: -0.096 local terms energy: -135.149004 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -22.070 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -38.446 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -505.825417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.825417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.044930 (E_RNA) where: Base-Base interactions energy: -376.692 where: short stacking energy: -133.453 Base-Backbone interact. energy: 2.295 local terms energy: -133.647913 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -11.364 tors. eta vs tors. theta energy: -36.138 Dist. restrs. and SS energy: 2.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -521.213027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.213027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.571612 (E_RNA) where: Base-Base interactions energy: -388.322 where: short stacking energy: -145.169 Base-Backbone interact. energy: 0.110 local terms energy: -133.359831 where: bonds (distance) C4'-P energy: -17.016 bonds (distance) P-C4' energy: -21.751 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -40.762 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -498.582662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.582662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.176750 (E_RNA) where: Base-Base interactions energy: -371.513 where: short stacking energy: -139.194 Base-Backbone interact. energy: -0.284 local terms energy: -129.379275 where: bonds (distance) C4'-P energy: -19.419 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -26.012 flat angles P-C4'-P energy: -15.424 tors. eta vs tors. theta energy: -39.755 Dist. restrs. and SS energy: 2.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -504.444265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.444265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.128234 (E_RNA) where: Base-Base interactions energy: -384.419 where: short stacking energy: -142.481 Base-Backbone interact. energy: 2.691 local terms energy: -123.400135 where: bonds (distance) C4'-P energy: -17.013 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -22.916 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -38.573 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: 10, replica: 7 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -498.860918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.860918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.431572 (E_RNA) where: Base-Base interactions energy: -379.811 where: short stacking energy: -131.607 Base-Backbone interact. energy: -2.294 local terms energy: -119.362417 where: bonds (distance) C4'-P energy: -19.279 bonds (distance) P-C4' energy: -13.380 flat angles C4'-P-C4' energy: -26.854 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -39.807 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.036 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -599.422294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.422294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.794841 (E_RNA) where: Base-Base interactions energy: -438.711 where: short stacking energy: -165.738 Base-Backbone interact. energy: -0.017 local terms energy: -161.067024 where: bonds (distance) C4'-P energy: -22.734 bonds (distance) P-C4' energy: -33.032 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -46.362 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: 399 Temperature: 0.950000 Total energy: -594.966550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.966550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.009276 (E_RNA) where: Base-Base interactions energy: -428.079 where: short stacking energy: -156.950 Base-Backbone interact. energy: -0.241 local terms energy: -166.689498 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -30.740 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -28.273 tors. eta vs tors. theta energy: -49.579 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -582.758040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.758040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.035168 (E_RNA) where: Base-Base interactions energy: -427.439 where: short stacking energy: -165.608 Base-Backbone interact. energy: -0.240 local terms energy: -155.356741 where: bonds (distance) C4'-P energy: -18.754 bonds (distance) P-C4' energy: -30.328 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -49.777 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -545.419878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.419878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.563953 (E_RNA) where: Base-Base interactions energy: -413.394 where: short stacking energy: -143.872 Base-Backbone interact. energy: 0.641 local terms energy: -132.811741 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -17.842 tors. eta vs tors. theta energy: -38.649 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -551.349142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.349142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.403818 (E_RNA) where: Base-Base interactions energy: -409.572 where: short stacking energy: -153.534 Base-Backbone interact. energy: -0.453 local terms energy: -142.379298 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -40.532 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -521.999109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.999109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.712336 (E_RNA) where: Base-Base interactions energy: -381.817 where: short stacking energy: -137.421 Base-Backbone interact. energy: 0.238 local terms energy: -142.133224 where: bonds (distance) C4'-P energy: -29.179 bonds (distance) P-C4' energy: -32.430 flat angles C4'-P-C4' energy: -26.256 flat angles P-C4'-P energy: -14.601 tors. eta vs tors. theta energy: -39.667 Dist. restrs. and SS energy: 1.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -494.167136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.167136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.721568 (E_RNA) where: Base-Base interactions energy: -356.333 where: short stacking energy: -130.223 Base-Backbone interact. energy: -0.621 local terms energy: -139.767212 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -28.869 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -36.291 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: 8, replica: 4 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -525.350397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.350397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.497567 (E_RNA) where: Base-Base interactions energy: -393.245 where: short stacking energy: -141.349 Base-Backbone interact. energy: -0.788 local terms energy: -132.464837 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -19.148 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -16.614 tors. eta vs tors. theta energy: -38.375 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: 9, replica: 5 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -502.594190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.594190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.631118 (E_RNA) where: Base-Base interactions energy: -379.868 where: short stacking energy: -133.471 Base-Backbone interact. energy: 0.162 local terms energy: -125.925470 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -18.593 flat angles C4'-P-C4' energy: -24.154 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -38.303 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: 10, replica: 7 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -488.680144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.680144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.217197 (E_RNA) where: Base-Base interactions energy: -369.480 where: short stacking energy: -133.023 Base-Backbone interact. energy: -0.086 local terms energy: -121.326869 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -14.423 flat angles C4'-P-C4' energy: -27.470 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -37.670 Dist. restrs. and SS energy: 1.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.675 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -592.616950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.616950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.023788 (E_RNA) where: Base-Base interactions energy: -430.383 where: short stacking energy: -168.704 Base-Backbone interact. energy: -0.005 local terms energy: -162.635147 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -32.992 flat angles P-C4'-P energy: -26.114 tors. eta vs tors. theta energy: -49.380 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -587.962071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.962071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.197714 (E_RNA) where: Base-Base interactions energy: -424.935 where: short stacking energy: -160.583 Base-Backbone interact. energy: -0.006 local terms energy: -163.257155 where: bonds (distance) C4'-P energy: -26.377 bonds (distance) P-C4' energy: -25.056 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -26.942 tors. eta vs tors. theta energy: -52.294 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: 10 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -592.053509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.053509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.253860 (E_RNA) where: Base-Base interactions energy: -436.274 where: short stacking energy: -163.880 Base-Backbone interact. energy: -0.000 local terms energy: -155.979542 where: bonds (distance) C4'-P energy: -15.855 bonds (distance) P-C4' energy: -33.120 flat angles C4'-P-C4' energy: -33.159 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -50.181 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -560.134857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.134857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.663972 (E_RNA) where: Base-Base interactions energy: -403.707 where: short stacking energy: -144.680 Base-Backbone interact. energy: 1.382 local terms energy: -158.338834 where: bonds (distance) C4'-P energy: -29.316 bonds (distance) P-C4' energy: -31.417 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -39.715 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: 6 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -545.828608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.828608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.232638 (E_RNA) where: Base-Base interactions energy: -419.426 where: short stacking energy: -150.890 Base-Backbone interact. energy: -0.323 local terms energy: -126.484277 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -18.259 flat angles C4'-P-C4' energy: -23.833 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -39.816 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: 9 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -520.010691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.010691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.242696 (E_RNA) where: Base-Base interactions energy: -376.093 where: short stacking energy: -133.077 Base-Backbone interact. energy: 0.367 local terms energy: -145.516374 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -31.493 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -43.044 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -528.623286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.623286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.852273 (E_RNA) where: Base-Base interactions energy: -387.548 where: short stacking energy: -130.148 Base-Backbone interact. energy: -0.380 local terms energy: -140.923907 where: bonds (distance) C4'-P energy: -29.647 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -26.453 flat angles P-C4'-P energy: -26.204 tors. eta vs tors. theta energy: -35.774 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -484.959643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.959643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.330896 (E_RNA) where: Base-Base interactions energy: -352.342 where: short stacking energy: -127.800 Base-Backbone interact. energy: 0.812 local terms energy: -136.800861 where: bonds (distance) C4'-P energy: -29.815 bonds (distance) P-C4' energy: -23.273 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -33.883 Dist. restrs. and SS energy: 3.371 (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: 7 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -506.681624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.681624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.776349 (E_RNA) where: Base-Base interactions energy: -375.281 where: short stacking energy: -131.577 Base-Backbone interact. energy: -0.550 local terms energy: -131.945509 where: bonds (distance) C4'-P energy: -18.707 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -27.419 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -39.142 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -490.358870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.358870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.934552 (E_RNA) where: Base-Base interactions energy: -361.984 where: short stacking energy: -130.596 Base-Backbone interact. energy: 0.055 local terms energy: -131.005435 where: bonds (distance) C4'-P energy: -19.864 bonds (distance) P-C4' energy: -21.130 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -39.591 Dist. restrs. and SS energy: 2.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -595.231696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.231696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.407202 (E_RNA) where: Base-Base interactions energy: -436.581 where: short stacking energy: -166.168 Base-Backbone interact. energy: -0.001 local terms energy: -158.825623 where: bonds (distance) C4'-P energy: -23.036 bonds (distance) P-C4' energy: -29.918 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -47.845 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: 2 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -588.970315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.970315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.434364 (E_RNA) where: Base-Base interactions energy: -436.033 where: short stacking energy: -163.515 Base-Backbone interact. energy: -0.001 local terms energy: -155.078418 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -48.826 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.678 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -573.110529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.110529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.680910 (E_RNA) where: Base-Base interactions energy: -420.542 where: short stacking energy: -158.747 Base-Backbone interact. energy: -0.000 local terms energy: -153.139009 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -34.234 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -48.964 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -557.588661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.588661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.028203 (E_RNA) where: Base-Base interactions energy: -411.144 where: short stacking energy: -150.536 Base-Backbone interact. energy: 0.725 local terms energy: -147.609846 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -29.556 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -39.484 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: 3 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -534.490765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.490765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.360246 (E_RNA) where: Base-Base interactions energy: -400.773 where: short stacking energy: -141.894 Base-Backbone interact. energy: -1.018 local terms energy: -133.569469 where: bonds (distance) C4'-P energy: -18.712 bonds (distance) P-C4' energy: -20.011 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -40.445 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: 6, replica: 9 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -519.816260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.816260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.326895 (E_RNA) where: Base-Base interactions energy: -386.451 where: short stacking energy: -134.963 Base-Backbone interact. energy: 1.367 local terms energy: -135.243082 where: bonds (distance) C4'-P energy: -30.764 bonds (distance) P-C4' energy: -21.262 flat angles C4'-P-C4' energy: -25.153 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -39.726 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -521.595104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.595104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.867668 (E_RNA) where: Base-Base interactions energy: -383.816 where: short stacking energy: -140.846 Base-Backbone interact. energy: -0.394 local terms energy: -137.657148 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -15.520 tors. eta vs tors. theta energy: -39.948 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -503.768546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.768546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.608937 (E_RNA) where: Base-Base interactions energy: -381.956 where: short stacking energy: -137.820 Base-Backbone interact. energy: -2.732 local terms energy: -119.921555 where: bonds (distance) C4'-P energy: -16.646 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -21.055 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -36.768 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: 9, replica: 1 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -475.230556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.230556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.191826 (E_RNA) where: Base-Base interactions energy: -351.158 where: short stacking energy: -127.835 Base-Backbone interact. energy: 1.009 local terms energy: -128.042863 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -27.461 flat angles P-C4'-P energy: -13.622 tors. eta vs tors. theta energy: -34.417 Dist. restrs. and SS energy: 2.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -502.571769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.571769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.498429 (E_RNA) where: Base-Base interactions energy: -372.342 where: short stacking energy: -132.567 Base-Backbone interact. energy: 0.285 local terms energy: -132.441359 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -21.941 flat angles C4'-P-C4' energy: -26.695 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -37.718 Dist. restrs. and SS energy: 1.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -592.332817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.332817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.717257 (E_RNA) where: Base-Base interactions energy: -435.298 where: short stacking energy: -161.830 Base-Backbone interact. energy: -0.001 local terms energy: -158.432513 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -33.921 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -53.362 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.014 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -591.301002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.301002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.836301 (E_RNA) where: Base-Base interactions energy: -428.286 where: short stacking energy: -160.530 Base-Backbone interact. energy: -0.003 local terms energy: -163.546705 where: bonds (distance) C4'-P energy: -29.623 bonds (distance) P-C4' energy: -31.967 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -49.683 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -584.286129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.286129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.422904 (E_RNA) where: Base-Base interactions energy: -430.583 where: short stacking energy: -158.381 Base-Backbone interact. energy: -0.001 local terms energy: -153.838855 where: bonds (distance) C4'-P energy: -25.197 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -47.165 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -554.990579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.990579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.269859 (E_RNA) where: Base-Base interactions energy: -416.540 where: short stacking energy: -155.714 Base-Backbone interact. energy: 0.289 local terms energy: -140.018085 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: -41.602 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: 5, replica: 9 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -533.292039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.292039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.115027 (E_RNA) where: Base-Base interactions energy: -390.477 where: short stacking energy: -146.364 Base-Backbone interact. energy: 1.174 local terms energy: -144.812327 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -30.496 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -37.884 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: 6, replica: 3 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -532.020066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.020066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.671425 (E_RNA) where: Base-Base interactions energy: -389.854 where: short stacking energy: -134.747 Base-Backbone interact. energy: -1.334 local terms energy: -141.484328 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -26.783 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -35.811 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: 4 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -519.277530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.277530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.927086 (E_RNA) where: Base-Base interactions energy: -400.208 where: short stacking energy: -144.188 Base-Backbone interact. energy: 2.703 local terms energy: -122.422375 where: bonds (distance) C4'-P energy: -14.734 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -26.086 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -36.142 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -516.552407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.552407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.975063 (E_RNA) where: Base-Base interactions energy: -391.476 where: short stacking energy: -135.826 Base-Backbone interact. energy: -1.685 local terms energy: -124.140156 where: bonds (distance) C4'-P energy: -18.395 bonds (distance) P-C4' energy: -19.141 flat angles C4'-P-C4' energy: -26.838 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -37.077 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -490.146043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.146043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.173078 (E_RNA) where: Base-Base interactions energy: -368.885 where: short stacking energy: -141.152 Base-Backbone interact. energy: -0.727 local terms energy: -125.561733 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -14.816 tors. eta vs tors. theta energy: -35.847 Dist. restrs. and SS energy: 5.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -484.003402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.003402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.241586 (E_RNA) where: Base-Base interactions energy: -362.780 where: short stacking energy: -133.309 Base-Backbone interact. energy: 0.486 local terms energy: -124.947427 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -27.002 flat angles P-C4'-P energy: -11.593 tors. eta vs tors. theta energy: -36.935 Dist. restrs. and SS energy: 3.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -597.915452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.915452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.278945 (E_RNA) where: Base-Base interactions energy: -434.260 where: short stacking energy: -167.267 Base-Backbone interact. energy: -0.015 local terms energy: -164.004461 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -52.192 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: 8 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -587.706892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.706892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.959020 (E_RNA) where: Base-Base interactions energy: -436.222 where: short stacking energy: -165.500 Base-Backbone interact. energy: -0.001 local terms energy: -151.735993 where: bonds (distance) C4'-P energy: -23.095 bonds (distance) P-C4' energy: -21.540 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -51.427 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: 10 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -572.879402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.879402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.208597 (E_RNA) where: Base-Base interactions energy: -410.347 where: short stacking energy: -155.664 Base-Backbone interact. energy: -0.587 local terms energy: -162.274718 where: bonds (distance) C4'-P energy: -29.795 bonds (distance) P-C4' energy: -26.308 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -25.777 tors. eta vs tors. theta energy: -47.662 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: 403 Temperature: 1.050000 Total energy: -555.439626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.439626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.163685 (E_RNA) where: Base-Base interactions energy: -404.911 where: short stacking energy: -147.642 Base-Backbone interact. energy: 0.780 local terms energy: -152.032650 where: bonds (distance) C4'-P energy: -27.709 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -38.312 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -539.751567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.751567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.075517 (E_RNA) where: Base-Base interactions energy: -392.272 where: short stacking energy: -147.879 Base-Backbone interact. energy: -0.245 local terms energy: -148.558322 where: bonds (distance) C4'-P energy: -19.923 bonds (distance) P-C4' energy: -34.773 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -42.046 Dist. restrs. and SS energy: 1.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -538.342108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.342108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.728769 (E_RNA) where: Base-Base interactions energy: -405.718 where: short stacking energy: -143.357 Base-Backbone interact. energy: 0.993 local terms energy: -134.003674 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: -39.557 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -527.949071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.949071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.212972 (E_RNA) where: Base-Base interactions energy: -392.061 where: short stacking energy: -133.376 Base-Backbone interact. energy: 0.162 local terms energy: -136.313667 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -23.212 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -38.263 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -522.184769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.184769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.621635 (E_RNA) where: Base-Base interactions energy: -393.631 where: short stacking energy: -137.754 Base-Backbone interact. energy: -1.222 local terms energy: -127.768108 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -19.224 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -38.489 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: 403 Temperature: 1.300000 Total energy: -480.560833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.560833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.542601 (E_RNA) where: Base-Base interactions energy: -357.651 where: short stacking energy: -133.001 Base-Backbone interact. energy: -0.125 local terms energy: -126.766468 where: bonds (distance) C4'-P energy: -17.464 bonds (distance) P-C4' energy: -30.066 flat angles C4'-P-C4' energy: -25.556 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -35.842 Dist. restrs. and SS energy: 3.982 (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: 5 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -466.234157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.234157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.171393 (E_RNA) where: Base-Base interactions energy: -345.692 where: short stacking energy: -130.186 Base-Backbone interact. energy: 1.637 local terms energy: -128.116492 where: bonds (distance) C4'-P energy: -20.223 bonds (distance) P-C4' energy: -30.225 flat angles C4'-P-C4' energy: -27.258 flat angles P-C4'-P energy: -14.745 tors. eta vs tors. theta energy: -35.666 Dist. restrs. and SS energy: 5.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -596.505845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.505845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.559339 (E_RNA) where: Base-Base interactions energy: -441.668 where: short stacking energy: -164.636 Base-Backbone interact. energy: -0.048 local terms energy: -155.414001 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -32.895 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -53.253 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -590.232883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.232883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.581198 (E_RNA) where: Base-Base interactions energy: -432.994 where: short stacking energy: -165.966 Base-Backbone interact. energy: -0.158 local terms energy: -157.429898 where: bonds (distance) C4'-P energy: -21.694 bonds (distance) P-C4' energy: -29.337 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -49.902 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -582.541662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.541662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.928611 (E_RNA) where: Base-Base interactions energy: -424.603 where: short stacking energy: -163.909 Base-Backbone interact. energy: -0.157 local terms energy: -158.168494 where: bonds (distance) C4'-P energy: -28.174 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -25.684 tors. eta vs tors. theta energy: -48.453 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -560.267732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.267732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.508671 (E_RNA) where: Base-Base interactions energy: -407.991 where: short stacking energy: -144.624 Base-Backbone interact. energy: 0.683 local terms energy: -153.200316 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -42.281 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -536.819882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.819882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.595401 (E_RNA) where: Base-Base interactions energy: -397.531 where: short stacking energy: -142.848 Base-Backbone interact. energy: 1.498 local terms energy: -141.562031 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -27.232 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -39.798 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -534.785786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.785786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.181293 (E_RNA) where: Base-Base interactions energy: -394.478 where: short stacking energy: -137.733 Base-Backbone interact. energy: -0.613 local terms energy: -140.304407 where: bonds (distance) C4'-P energy: -28.200 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -37.416 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -530.566623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.566623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.546522 (E_RNA) where: Base-Base interactions energy: -402.242 where: short stacking energy: -145.071 Base-Backbone interact. energy: 0.279 local terms energy: -129.584357 where: bonds (distance) C4'-P energy: -14.613 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -39.209 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: 8, replica: 7 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -513.161577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.161577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.310995 (E_RNA) where: Base-Base interactions energy: -369.097 where: short stacking energy: -131.936 Base-Backbone interact. energy: -1.167 local terms energy: -145.856822 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -41.541 Dist. restrs. and SS energy: 2.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.810 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -476.682469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.682469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.560004 (E_RNA) where: Base-Base interactions energy: -348.319 where: short stacking energy: -129.463 Base-Backbone interact. energy: -1.125 local terms energy: -134.116102 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -16.902 tors. eta vs tors. theta energy: -37.198 Dist. restrs. and SS energy: 6.878 (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: 5 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -475.635011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.635011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.196968 (E_RNA) where: Base-Base interactions energy: -357.928 where: short stacking energy: -126.399 Base-Backbone interact. energy: -0.095 local terms energy: -120.173786 where: bonds (distance) C4'-P energy: -12.912 bonds (distance) P-C4' energy: -30.956 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -11.263 tors. eta vs tors. theta energy: -36.485 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: 1, replica: 2 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -597.328283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.328283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.451530 (E_RNA) where: Base-Base interactions energy: -434.759 where: short stacking energy: -166.303 Base-Backbone interact. energy: -0.001 local terms energy: -162.691518 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -50.326 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: 405 Temperature: 0.950000 Total energy: -582.984262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.984262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.188293 (E_RNA) where: Base-Base interactions energy: -428.093 where: short stacking energy: -163.217 Base-Backbone interact. energy: -0.001 local terms energy: -155.094816 where: bonds (distance) C4'-P energy: -25.859 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -32.976 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -48.452 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: 8 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -576.875695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.875695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.381499 (E_RNA) where: Base-Base interactions energy: -426.957 where: short stacking energy: -162.684 Base-Backbone interact. energy: -0.007 local terms energy: -150.417295 where: bonds (distance) C4'-P energy: -20.349 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -32.992 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -48.151 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -556.752593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.752593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.151188 (E_RNA) where: Base-Base interactions energy: -410.056 where: short stacking energy: -138.934 Base-Backbone interact. energy: 1.206 local terms energy: -148.301340 where: bonds (distance) C4'-P energy: -29.865 bonds (distance) P-C4' energy: -31.784 flat angles C4'-P-C4' energy: -25.767 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -38.526 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: 5, replica: 6 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -556.681108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.681108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.105386 (E_RNA) where: Base-Base interactions energy: -411.622 where: short stacking energy: -151.316 Base-Backbone interact. energy: 0.406 local terms energy: -145.889433 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -24.160 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -42.094 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -545.025506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.025506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.460353 (E_RNA) where: Base-Base interactions energy: -396.036 where: short stacking energy: -136.025 Base-Backbone interact. energy: -0.373 local terms energy: -149.051686 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -40.533 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: 9 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -509.378695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.378695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.941564 (E_RNA) where: Base-Base interactions energy: -378.157 where: short stacking energy: -131.337 Base-Backbone interact. energy: -1.981 local terms energy: -135.031019 where: bonds (distance) C4'-P energy: -19.326 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -40.457 Dist. restrs. and SS energy: 3.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.228 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -483.822843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.822843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.184964 (E_RNA) where: Base-Base interactions energy: -360.569 where: short stacking energy: -129.545 Base-Backbone interact. energy: 0.289 local terms energy: -126.904665 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -24.620 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -30.181 Dist. restrs. and SS energy: 3.362 (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: 7 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -513.276170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.276170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.411510 (E_RNA) where: Base-Base interactions energy: -379.901 where: short stacking energy: -135.010 Base-Backbone interact. energy: 0.501 local terms energy: -135.010977 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -36.982 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -455.090134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.090134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.849839 (E_RNA) where: Base-Base interactions energy: -350.090 where: short stacking energy: -121.835 Base-Backbone interact. energy: -0.081 local terms energy: -107.679362 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -17.827 flat angles C4'-P-C4' energy: -26.653 flat angles P-C4'-P energy: -8.871 tors. eta vs tors. theta energy: -32.266 Dist. restrs. and SS energy: 2.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -591.924184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.924184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.571680 (E_RNA) where: Base-Base interactions energy: -433.881 where: short stacking energy: -167.247 Base-Backbone interact. energy: -0.282 local terms energy: -158.408601 where: bonds (distance) C4'-P energy: -22.714 bonds (distance) P-C4' energy: -30.944 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -50.156 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -578.561728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.561728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.746552 (E_RNA) where: Base-Base interactions energy: -423.260 where: short stacking energy: -162.972 Base-Backbone interact. energy: -0.000 local terms energy: -155.485930 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -48.269 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -559.898653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.898653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.391495 (E_RNA) where: Base-Base interactions energy: -411.636 where: short stacking energy: -147.179 Base-Backbone interact. energy: 0.324 local terms energy: -149.079018 where: bonds (distance) C4'-P energy: -20.378 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -43.595 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: 8 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -581.148691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.148691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.670670 (E_RNA) where: Base-Base interactions energy: -428.599 where: short stacking energy: -157.413 Base-Backbone interact. energy: -0.004 local terms energy: -153.067580 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -52.437 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: 5, replica: 6 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -551.129766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.129766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.514739 (E_RNA) where: Base-Base interactions energy: -408.907 where: short stacking energy: -148.020 Base-Backbone interact. energy: 0.360 local terms energy: -142.967225 where: bonds (distance) C4'-P energy: -15.369 bonds (distance) P-C4' energy: -28.171 flat angles C4'-P-C4' energy: -34.219 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -41.755 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -538.480716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.480716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.161284 (E_RNA) where: Base-Base interactions energy: -390.960 where: short stacking energy: -140.851 Base-Backbone interact. energy: -0.098 local terms energy: -148.103757 where: bonds (distance) C4'-P energy: -27.231 bonds (distance) P-C4' energy: -30.935 flat angles C4'-P-C4' energy: -35.073 flat angles P-C4'-P energy: -12.917 tors. eta vs tors. theta energy: -41.948 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -492.950288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.950288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.033742 (E_RNA) where: Base-Base interactions energy: -367.206 where: short stacking energy: -136.912 Base-Backbone interact. energy: -0.645 local terms energy: -126.182897 where: bonds (distance) C4'-P energy: -18.587 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -34.505 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: 9 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -499.902247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.902247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.877561 (E_RNA) where: Base-Base interactions energy: -369.404 where: short stacking energy: -135.471 Base-Backbone interact. energy: 3.457 local terms energy: -135.881011 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -31.470 flat angles C4'-P-C4' energy: -25.801 flat angles P-C4'-P energy: -12.931 tors. eta vs tors. theta energy: -39.524 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.950 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -514.519594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.519594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.471064 (E_RNA) where: Base-Base interactions energy: -381.686 where: short stacking energy: -141.683 Base-Backbone interact. energy: -0.566 local terms energy: -134.219442 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -24.241 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -38.774 Dist. restrs. and SS energy: 1.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -496.098756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.098756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.457908 (E_RNA) where: Base-Base interactions energy: -365.515 where: short stacking energy: -135.446 Base-Backbone interact. energy: -0.123 local terms energy: -134.820195 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -34.789 Dist. restrs. and SS energy: 4.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -592.554157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.554157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.765340 (E_RNA) where: Base-Base interactions energy: -434.850 where: short stacking energy: -168.462 Base-Backbone interact. energy: -0.135 local terms energy: -157.984752 where: bonds (distance) C4'-P energy: -19.514 bonds (distance) P-C4' energy: -28.169 flat angles C4'-P-C4' energy: -32.743 flat angles P-C4'-P energy: -26.871 tors. eta vs tors. theta energy: -50.688 Dist. restrs. and SS energy: 0.211 (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: 10 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -588.864598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.864598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.164355 (E_RNA) where: Base-Base interactions energy: -427.763 where: short stacking energy: -162.255 Base-Backbone interact. energy: -0.215 local terms energy: -161.186863 where: bonds (distance) C4'-P energy: -32.909 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -49.970 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -560.535074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.535074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.099394 (E_RNA) where: Base-Base interactions energy: -415.627 where: short stacking energy: -147.195 Base-Backbone interact. energy: 2.949 local terms energy: -148.421006 where: bonds (distance) C4'-P energy: -18.646 bonds (distance) P-C4' energy: -29.868 flat angles C4'-P-C4' energy: -35.585 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -41.212 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -555.170654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.170654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.935155 (E_RNA) where: Base-Base interactions energy: -411.199 where: short stacking energy: -153.477 Base-Backbone interact. energy: 1.130 local terms energy: -145.866257 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -42.859 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: 5, replica: 8 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -574.491213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.491213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.750668 (E_RNA) where: Base-Base interactions energy: -426.638 where: short stacking energy: -165.376 Base-Backbone interact. energy: -0.003 local terms energy: -148.109311 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -22.376 flat angles C4'-P-C4' energy: -27.639 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -49.549 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: 3 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -532.726881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.726881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.350461 (E_RNA) where: Base-Base interactions energy: -398.292 where: short stacking energy: -148.029 Base-Backbone interact. energy: -0.634 local terms energy: -135.424327 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -28.891 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -37.693 Dist. restrs. and SS energy: 1.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -487.980841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.980841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.135557 (E_RNA) where: Base-Base interactions energy: -371.533 where: short stacking energy: -129.193 Base-Backbone interact. energy: -0.420 local terms energy: -118.181980 where: bonds (distance) C4'-P energy: -22.064 bonds (distance) P-C4' energy: -18.872 flat angles C4'-P-C4' energy: -24.859 flat angles P-C4'-P energy: -18.156 tors. eta vs tors. theta energy: -34.232 Dist. restrs. and SS energy: 2.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -512.194238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.194238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.891665 (E_RNA) where: Base-Base interactions energy: -386.670 where: short stacking energy: -143.951 Base-Backbone interact. energy: -0.229 local terms energy: -126.706899 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -19.588 flat angles C4'-P-C4' energy: -23.807 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -38.622 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -516.607632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.607632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.213984 (E_RNA) where: Base-Base interactions energy: -381.704 where: short stacking energy: -136.627 Base-Backbone interact. energy: -1.506 local terms energy: -135.028675 where: bonds (distance) C4'-P energy: -21.385 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -26.040 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -38.973 Dist. restrs. and SS energy: 1.606 (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: 5 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -464.005853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.005853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.146443 (E_RNA) where: Base-Base interactions energy: -337.713 where: short stacking energy: -125.471 Base-Backbone interact. energy: 1.353 local terms energy: -130.786124 where: bonds (distance) C4'-P energy: -26.295 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -22.632 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -38.125 Dist. restrs. and SS energy: 3.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -591.768629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.768629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.209320 (E_RNA) where: Base-Base interactions energy: -428.366 where: short stacking energy: -163.407 Base-Backbone interact. energy: -0.041 local terms energy: -164.592521 where: bonds (distance) C4'-P energy: -26.192 bonds (distance) P-C4' energy: -30.903 flat angles C4'-P-C4' energy: -33.588 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -50.394 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.790 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -580.913399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.913399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.179758 (E_RNA) where: Base-Base interactions energy: -425.539 where: short stacking energy: -159.885 Base-Backbone interact. energy: -0.043 local terms energy: -155.598473 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -50.411 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -564.777303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.777303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.419494 (E_RNA) where: Base-Base interactions energy: -416.281 where: short stacking energy: -150.074 Base-Backbone interact. energy: -0.301 local terms energy: -148.838305 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -28.727 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -37.599 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -549.601897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.601897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.928675 (E_RNA) where: Base-Base interactions energy: -402.720 where: short stacking energy: -144.231 Base-Backbone interact. energy: -1.436 local terms energy: -146.772210 where: bonds (distance) C4'-P energy: -26.447 bonds (distance) P-C4' energy: -23.270 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -40.741 Dist. restrs. and SS energy: 1.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -569.745044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.745044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.082351 (E_RNA) where: Base-Base interactions energy: -410.207 where: short stacking energy: -152.331 Base-Backbone interact. energy: -0.217 local terms energy: -159.658257 where: bonds (distance) C4'-P energy: -26.485 bonds (distance) P-C4' energy: -27.078 flat angles C4'-P-C4' energy: -27.662 flat angles P-C4'-P energy: -27.842 tors. eta vs tors. theta energy: -50.591 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -532.524526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.524526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.235635 (E_RNA) where: Base-Base interactions energy: -391.020 where: short stacking energy: -139.879 Base-Backbone interact. energy: 2.059 local terms energy: -144.274711 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -41.818 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: 9 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -495.221152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.221152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.968460 (E_RNA) where: Base-Base interactions energy: -375.240 where: short stacking energy: -134.255 Base-Backbone interact. energy: 5.194 local terms energy: -130.576097 where: bonds (distance) C4'-P energy: -22.076 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -28.520 flat angles P-C4'-P energy: -15.002 tors. eta vs tors. theta energy: -39.628 Dist. restrs. and SS energy: 3.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.654 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -504.974484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.974484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.122455 (E_RNA) where: Base-Base interactions energy: -369.634 where: short stacking energy: -138.309 Base-Backbone interact. energy: -1.159 local terms energy: -138.534127 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -37.780 Dist. restrs. and SS energy: 4.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -470.255145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.255145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.293183 (E_RNA) where: Base-Base interactions energy: -344.993 where: short stacking energy: -124.552 Base-Backbone interact. energy: -0.259 local terms energy: -126.041188 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -15.396 tors. eta vs tors. theta energy: -31.764 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: 7 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -491.327418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.327418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.154027 (E_RNA) where: Base-Base interactions energy: -381.972 where: short stacking energy: -140.076 Base-Backbone interact. energy: 3.651 local terms energy: -113.832881 where: bonds (distance) C4'-P energy: -17.131 bonds (distance) P-C4' energy: -15.916 flat angles C4'-P-C4' energy: -23.323 flat angles P-C4'-P energy: -18.717 tors. eta vs tors. theta energy: -38.746 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -597.222095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.222095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.290615 (E_RNA) where: Base-Base interactions energy: -430.465 where: short stacking energy: -162.205 Base-Backbone interact. energy: -0.020 local terms energy: -168.449182 where: bonds (distance) C4'-P energy: -30.714 bonds (distance) P-C4' energy: -29.865 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -25.780 tors. eta vs tors. theta energy: -50.058 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.644 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -569.233992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.233992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.370804 (E_RNA) where: Base-Base interactions energy: -422.907 where: short stacking energy: -149.967 Base-Backbone interact. energy: 0.043 local terms energy: -146.506980 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -38.382 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -594.699355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.699355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.889225 (E_RNA) where: Base-Base interactions energy: -425.227 where: short stacking energy: -163.521 Base-Backbone interact. energy: -0.023 local terms energy: -169.639753 where: bonds (distance) C4'-P energy: -29.958 bonds (distance) P-C4' energy: -30.542 flat angles C4'-P-C4' energy: -34.883 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -49.078 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -589.038965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.038965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.241693 (E_RNA) where: Base-Base interactions energy: -431.390 where: short stacking energy: -162.096 Base-Backbone interact. energy: -0.000 local terms energy: -157.850889 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -50.142 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: 409 Temperature: 1.100000 Total energy: -548.533406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.533406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.166004 (E_RNA) where: Base-Base interactions energy: -403.487 where: short stacking energy: -146.864 Base-Backbone interact. energy: 1.345 local terms energy: -147.024071 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -29.542 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -38.792 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -528.610105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.610105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.408207 (E_RNA) where: Base-Base interactions energy: -401.768 where: short stacking energy: -140.089 Base-Backbone interact. energy: 0.788 local terms energy: -130.609555 where: bonds (distance) C4'-P energy: -21.845 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -25.202 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -36.840 Dist. restrs. and SS energy: 1.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.182 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -516.682469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.682469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.515194 (E_RNA) where: Base-Base interactions energy: -386.332 where: short stacking energy: -132.560 Base-Backbone interact. energy: -0.163 local terms energy: -131.019464 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -23.086 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -36.822 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: 8, replica: 1 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -494.727832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.727832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.502208 (E_RNA) where: Base-Base interactions energy: -364.647 where: short stacking energy: -131.891 Base-Backbone interact. energy: 1.633 local terms energy: -133.488446 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -27.327 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -18.201 tors. eta vs tors. theta energy: -36.022 Dist. restrs. and SS energy: 1.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -474.567380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.567380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.558705 (E_RNA) where: Base-Base interactions energy: -353.999 where: short stacking energy: -126.672 Base-Backbone interact. energy: 2.022 local terms energy: -126.581014 where: bonds (distance) C4'-P energy: -13.331 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -27.123 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -40.692 Dist. restrs. and SS energy: 3.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -496.253123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.253123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.559578 (E_RNA) where: Base-Base interactions energy: -384.770 where: short stacking energy: -141.201 Base-Backbone interact. energy: 1.914 local terms energy: -115.704080 where: bonds (distance) C4'-P energy: -18.965 bonds (distance) P-C4' energy: -14.270 flat angles C4'-P-C4' energy: -27.583 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -36.783 Dist. restrs. and SS energy: 2.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -592.430833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.430833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.857340 (E_RNA) where: Base-Base interactions energy: -428.334 where: short stacking energy: -166.286 Base-Backbone interact. energy: -0.008 local terms energy: -165.134718 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -50.262 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.619 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -577.562235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.562235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.020533 (E_RNA) where: Base-Base interactions energy: -424.136 where: short stacking energy: -155.905 Base-Backbone interact. energy: -1.258 local terms energy: -152.626488 where: bonds (distance) C4'-P energy: -25.210 bonds (distance) P-C4' energy: -27.122 flat angles C4'-P-C4' energy: -33.734 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -41.481 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -592.701759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.701759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.957168 (E_RNA) where: Base-Base interactions energy: -428.074 where: short stacking energy: -161.461 Base-Backbone interact. energy: -0.043 local terms energy: -164.840403 where: bonds (distance) C4'-P energy: -30.552 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -50.218 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: 410 Temperature: 1.050000 Total energy: -574.046772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.046772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.234651 (E_RNA) where: Base-Base interactions energy: -424.776 where: short stacking energy: -157.696 Base-Backbone interact. energy: -0.068 local terms energy: -149.390611 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -24.183 tors. eta vs tors. theta energy: -47.903 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -535.136117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.136117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.198118 (E_RNA) where: Base-Base interactions energy: -395.479 where: short stacking energy: -140.716 Base-Backbone interact. energy: -0.268 local terms energy: -140.451586 where: bonds (distance) C4'-P energy: -27.110 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -26.201 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -38.501 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -527.352350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.352350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.562143 (E_RNA) where: Base-Base interactions energy: -394.258 where: short stacking energy: -139.639 Base-Backbone interact. energy: 0.887 local terms energy: -134.938372 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -24.750 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -39.484 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.748 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -502.721254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.721254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.425781 (E_RNA) where: Base-Base interactions energy: -367.523 where: short stacking energy: -131.700 Base-Backbone interact. energy: 1.319 local terms energy: -139.221760 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -29.866 flat angles C4'-P-C4' energy: -26.799 flat angles P-C4'-P energy: -19.302 tors. eta vs tors. theta energy: -35.806 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: 8, replica: 3 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -514.666415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.666415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.482590 (E_RNA) where: Base-Base interactions energy: -386.722 where: short stacking energy: -136.790 Base-Backbone interact. energy: 1.334 local terms energy: -131.095126 where: bonds (distance) C4'-P energy: -18.714 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -16.444 tors. eta vs tors. theta energy: -36.921 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: 7 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -511.827209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.827209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.273488 (E_RNA) where: Base-Base interactions energy: -383.386 where: short stacking energy: -136.814 Base-Backbone interact. energy: 0.423 local terms energy: -132.995123 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -25.500 flat angles P-C4'-P energy: -18.095 tors. eta vs tors. theta energy: -36.926 Dist. restrs. and SS energy: 2.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.684 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -461.369018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.369018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.163982 (E_RNA) where: Base-Base interactions energy: -351.740 where: short stacking energy: -120.541 Base-Backbone interact. energy: -0.367 local terms energy: -111.057495 where: bonds (distance) C4'-P energy: -21.766 bonds (distance) P-C4' energy: -16.323 flat angles C4'-P-C4' energy: -23.989 flat angles P-C4'-P energy: -14.516 tors. eta vs tors. theta energy: -34.463 Dist. restrs. and SS energy: 1.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -608.090451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.090451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.617026 (E_RNA) where: Base-Base interactions energy: -438.867 where: short stacking energy: -165.566 Base-Backbone interact. energy: -0.008 local terms energy: -171.732621 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -27.485 tors. eta vs tors. theta energy: -52.759 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.991 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -590.189532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.189532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.382739 (E_RNA) where: Base-Base interactions energy: -430.149 where: short stacking energy: -163.630 Base-Backbone interact. energy: -0.122 local terms energy: -160.111757 where: bonds (distance) C4'-P energy: -19.820 bonds (distance) P-C4' energy: -31.811 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -50.930 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -563.284988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.284988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.477950 (E_RNA) where: Base-Base interactions energy: -410.455 where: short stacking energy: -143.566 Base-Backbone interact. energy: -0.224 local terms energy: -152.799751 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -32.123 flat angles C4'-P-C4' energy: -34.525 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -40.743 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -539.713855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.713855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.736063 (E_RNA) where: Base-Base interactions energy: -396.259 where: short stacking energy: -140.136 Base-Backbone interact. energy: 2.330 local terms energy: -146.807250 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -42.476 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -569.086850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.086850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.250871 (E_RNA) where: Base-Base interactions energy: -411.990 where: short stacking energy: -154.962 Base-Backbone interact. energy: -0.004 local terms energy: -157.257025 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -26.382 tors. eta vs tors. theta energy: -48.024 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: 9 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -517.988635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.988635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.487170 (E_RNA) where: Base-Base interactions energy: -384.393 where: short stacking energy: -136.727 Base-Backbone interact. energy: -0.026 local terms energy: -134.493522 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -37.363 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -495.224716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.224716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.919984 (E_RNA) where: Base-Base interactions energy: -374.148 where: short stacking energy: -128.343 Base-Backbone interact. energy: 0.583 local terms energy: -123.355030 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -25.115 flat angles P-C4'-P energy: -17.676 tors. eta vs tors. theta energy: -34.709 Dist. restrs. and SS energy: 1.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -524.342703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.342703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.151929 (E_RNA) where: Base-Base interactions energy: -389.694 where: short stacking energy: -141.006 Base-Backbone interact. energy: 3.042 local terms energy: -138.867152 where: bonds (distance) C4'-P energy: -22.548 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -34.275 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -35.612 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -498.280191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.280191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.463184 (E_RNA) where: Base-Base interactions energy: -367.900 where: short stacking energy: -132.479 Base-Backbone interact. energy: 1.381 local terms energy: -134.944209 where: bonds (distance) C4'-P energy: -16.268 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -36.518 Dist. restrs. and SS energy: 3.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -471.038673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.038673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.190935 (E_RNA) where: Base-Base interactions energy: -344.628 where: short stacking energy: -126.201 Base-Backbone interact. energy: 2.266 local terms energy: -133.102056 where: bonds (distance) C4'-P energy: -19.868 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -38.985 Dist. restrs. and SS energy: 4.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -599.535142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.535142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.902487 (E_RNA) where: Base-Base interactions energy: -431.270 where: short stacking energy: -164.492 Base-Backbone interact. energy: -0.619 local terms energy: -168.013553 where: bonds (distance) C4'-P energy: -35.040 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -26.037 tors. eta vs tors. theta energy: -50.861 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -591.593785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.593785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.929955 (E_RNA) where: Base-Base interactions energy: -426.155 where: short stacking energy: -157.259 Base-Backbone interact. energy: -0.006 local terms energy: -166.394071 where: bonds (distance) C4'-P energy: -29.709 bonds (distance) P-C4' energy: -27.494 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -52.266 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.625 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -561.936064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.936064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.193042 (E_RNA) where: Base-Base interactions energy: -417.635 where: short stacking energy: -152.624 Base-Backbone interact. energy: 1.423 local terms energy: -145.981166 where: bonds (distance) C4'-P energy: -21.591 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -40.581 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: 412 Temperature: 1.050000 Total energy: -552.121643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.121643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.654321 (E_RNA) where: Base-Base interactions energy: -405.370 where: short stacking energy: -151.896 Base-Backbone interact. energy: -0.865 local terms energy: -146.419068 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -41.823 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -525.621164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.621164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.360410 (E_RNA) where: Base-Base interactions energy: -395.147 where: short stacking energy: -143.131 Base-Backbone interact. energy: 0.389 local terms energy: -132.743051 where: bonds (distance) C4'-P energy: -12.963 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -33.228 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -38.504 Dist. restrs. and SS energy: 1.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -568.121903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.121903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.336693 (E_RNA) where: Base-Base interactions energy: -412.382 where: short stacking energy: -153.340 Base-Backbone interact. energy: -0.001 local terms energy: -155.953495 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -26.273 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -49.468 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: 7 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -525.598584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.598584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.146808 (E_RNA) where: Base-Base interactions energy: -386.501 where: short stacking energy: -141.200 Base-Backbone interact. energy: -0.740 local terms energy: -140.575676 where: bonds (distance) C4'-P energy: -22.721 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -34.254 flat angles P-C4'-P energy: -19.606 tors. eta vs tors. theta energy: -38.985 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.669 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -484.285194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.285194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.970678 (E_RNA) where: Base-Base interactions energy: -368.640 where: short stacking energy: -140.870 Base-Backbone interact. energy: -0.205 local terms energy: -118.126421 where: bonds (distance) C4'-P energy: -18.953 bonds (distance) P-C4' energy: -18.493 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -15.032 tors. eta vs tors. theta energy: -36.227 Dist. restrs. and SS energy: 2.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -481.708035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.708035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.145557 (E_RNA) where: Base-Base interactions energy: -367.135 where: short stacking energy: -131.342 Base-Backbone interact. energy: 1.253 local terms energy: -117.931836 where: bonds (distance) C4'-P energy: -24.879 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -23.072 flat angles P-C4'-P energy: -9.055 tors. eta vs tors. theta energy: -36.111 Dist. restrs. and SS energy: 1.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.668 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -493.623672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.623672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.923166 (E_RNA) where: Base-Base interactions energy: -371.528 where: short stacking energy: -142.580 Base-Backbone interact. energy: 1.941 local terms energy: -126.335358 where: bonds (distance) C4'-P energy: -16.663 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -10.732 tors. eta vs tors. theta energy: -40.191 Dist. restrs. and SS energy: 2.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -603.180919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.180919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.744741 (E_RNA) where: Base-Base interactions energy: -448.220 where: short stacking energy: -171.230 Base-Backbone interact. energy: -0.001 local terms energy: -155.524096 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -28.974 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -49.119 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -592.423428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.423428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.702449 (E_RNA) where: Base-Base interactions energy: -424.356 where: short stacking energy: -157.326 Base-Backbone interact. energy: -0.004 local terms energy: -168.361994 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -30.872 flat angles C4'-P-C4' energy: -36.201 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -51.965 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -557.614531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.614531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.171760 (E_RNA) where: Base-Base interactions energy: -411.707 where: short stacking energy: -147.374 Base-Backbone interact. energy: -1.723 local terms energy: -144.741267 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -23.439 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -42.307 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -540.178842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.178842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.522979 (E_RNA) where: Base-Base interactions energy: -396.511 where: short stacking energy: -143.879 Base-Backbone interact. energy: 0.788 local terms energy: -144.799775 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -26.215 tors. eta vs tors. theta energy: -37.481 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -533.950374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.950374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.590720 (E_RNA) where: Base-Base interactions energy: -391.294 where: short stacking energy: -146.559 Base-Backbone interact. energy: 3.018 local terms energy: -146.315176 where: bonds (distance) C4'-P energy: -21.699 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -39.811 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: 6, replica: 8 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -558.186409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.186409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.654588 (E_RNA) where: Base-Base interactions energy: -412.361 where: short stacking energy: -159.395 Base-Backbone interact. energy: -0.001 local terms energy: -146.292117 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -26.812 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -47.191 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: 7 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -525.368559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.368559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.703512 (E_RNA) where: Base-Base interactions energy: -390.716 where: short stacking energy: -137.447 Base-Backbone interact. energy: -0.741 local terms energy: -135.245813 where: bonds (distance) C4'-P energy: -25.280 bonds (distance) P-C4' energy: -20.580 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -36.492 Dist. restrs. and SS energy: 1.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -512.335384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.335384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.870781 (E_RNA) where: Base-Base interactions energy: -378.996 where: short stacking energy: -139.511 Base-Backbone interact. energy: 3.652 local terms energy: -138.525984 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -36.977 Dist. restrs. and SS energy: 1.535 (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: 5 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -503.916840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.916840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.516338 (E_RNA) where: Base-Base interactions energy: -375.515 where: short stacking energy: -130.098 Base-Backbone interact. energy: -0.969 local terms energy: -129.071384 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -21.293 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -33.270 Dist. restrs. and SS energy: 1.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -488.073615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.073615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.947984 (E_RNA) where: Base-Base interactions energy: -361.849 where: short stacking energy: -124.978 Base-Backbone interact. energy: -0.176 local terms energy: -127.922797 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -26.011 flat angles P-C4'-P energy: -14.729 tors. eta vs tors. theta energy: -36.541 Dist. restrs. and SS energy: 1.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -602.537952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.537952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.125333 (E_RNA) where: Base-Base interactions energy: -438.110 where: short stacking energy: -167.705 Base-Backbone interact. energy: -0.041 local terms energy: -164.974115 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -34.357 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -50.316 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -596.183926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.183926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.825781 (E_RNA) where: Base-Base interactions energy: -432.934 where: short stacking energy: -160.623 Base-Backbone interact. energy: -0.164 local terms energy: -164.133158 where: bonds (distance) C4'-P energy: -28.542 bonds (distance) P-C4' energy: -31.502 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -48.814 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -567.727075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.727075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.102238 (E_RNA) where: Base-Base interactions energy: -428.266 where: short stacking energy: -156.754 Base-Backbone interact. energy: 3.993 local terms energy: -143.828584 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -42.463 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -553.403331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.403331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.588368 (E_RNA) where: Base-Base interactions energy: -405.195 where: short stacking energy: -147.716 Base-Backbone interact. energy: -0.795 local terms energy: -148.598482 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -42.186 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -551.951206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.951206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.339106 (E_RNA) where: Base-Base interactions energy: -414.156 where: short stacking energy: -150.207 Base-Backbone interact. energy: -0.010 local terms energy: -138.172825 where: bonds (distance) C4'-P energy: -19.985 bonds (distance) P-C4' energy: -19.437 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -47.403 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: 9 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -524.118681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.118681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.734510 (E_RNA) where: Base-Base interactions energy: -387.229 where: short stacking energy: -142.274 Base-Backbone interact. energy: 0.202 local terms energy: -138.707900 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -31.422 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -17.604 tors. eta vs tors. theta energy: -37.988 Dist. restrs. and SS energy: 1.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -510.492335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.492335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.766717 (E_RNA) where: Base-Base interactions energy: -377.135 where: short stacking energy: -133.432 Base-Backbone interact. energy: 0.796 local terms energy: -137.428019 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -39.413 Dist. restrs. and SS energy: 3.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -520.474120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.474120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.136841 (E_RNA) where: Base-Base interactions energy: -384.222 where: short stacking energy: -138.912 Base-Backbone interact. energy: 3.119 local terms energy: -141.244454 where: bonds (distance) C4'-P energy: -29.071 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -27.935 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -38.013 Dist. restrs. and SS energy: 1.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -504.989547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.989547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.745383 (E_RNA) where: Base-Base interactions energy: -380.122 where: short stacking energy: -138.036 Base-Backbone interact. energy: 0.731 local terms energy: -127.612343 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -26.842 flat angles C4'-P-C4' energy: -27.993 flat angles P-C4'-P energy: -16.286 tors. eta vs tors. theta energy: -36.391 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.258 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -465.034703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.034703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.318588 (E_RNA) where: Base-Base interactions energy: -347.231 where: short stacking energy: -123.257 Base-Backbone interact. energy: -0.456 local terms energy: -122.630844 where: bonds (distance) C4'-P energy: -21.781 bonds (distance) P-C4' energy: -24.016 flat angles C4'-P-C4' energy: -20.808 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -36.169 Dist. restrs. and SS energy: 5.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -599.870271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.870271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.182898 (E_RNA) where: Base-Base interactions energy: -431.759 where: short stacking energy: -166.245 Base-Backbone interact. energy: -0.212 local terms energy: -168.212823 where: bonds (distance) C4'-P energy: -29.931 bonds (distance) P-C4' energy: -31.329 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -52.217 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -591.096124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.096124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.424415 (E_RNA) where: Base-Base interactions energy: -421.406 where: short stacking energy: -155.672 Base-Backbone interact. energy: -0.004 local terms energy: -170.186835 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -32.559 flat angles C4'-P-C4' energy: -33.727 flat angles P-C4'-P energy: -27.008 tors. eta vs tors. theta energy: -50.768 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -566.046730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.046730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.315189 (E_RNA) where: Base-Base interactions energy: -423.189 where: short stacking energy: -159.016 Base-Backbone interact. energy: 0.354 local terms energy: -143.479644 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -33.579 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -42.237 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -569.875041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.875041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.224145 (E_RNA) where: Base-Base interactions energy: -426.000 where: short stacking energy: -157.687 Base-Backbone interact. energy: -0.004 local terms energy: -144.220254 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -24.466 flat angles C4'-P-C4' energy: -27.242 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -49.063 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -546.049876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.049876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.833094 (E_RNA) where: Base-Base interactions energy: -404.452 where: short stacking energy: -142.950 Base-Backbone interact. energy: -0.578 local terms energy: -141.803169 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -29.757 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -40.071 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -520.353331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.353331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.939617 (E_RNA) where: Base-Base interactions energy: -398.628 where: short stacking energy: -143.615 Base-Backbone interact. energy: 1.620 local terms energy: -123.931472 where: bonds (distance) C4'-P energy: -17.639 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -25.912 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -35.411 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -506.377894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.377894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.748171 (E_RNA) where: Base-Base interactions energy: -380.612 where: short stacking energy: -141.809 Base-Backbone interact. energy: -0.111 local terms energy: -127.024944 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -12.620 tors. eta vs tors. theta energy: -37.909 Dist. restrs. and SS energy: 1.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -515.835299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.835299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.880761 (E_RNA) where: Base-Base interactions energy: -374.935 where: short stacking energy: -140.601 Base-Backbone interact. energy: -0.160 local terms energy: -147.939102 where: bonds (distance) C4'-P energy: -28.718 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -38.769 Dist. restrs. and SS energy: 3.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.154 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -496.858281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.858281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.886867 (E_RNA) where: Base-Base interactions energy: -365.173 where: short stacking energy: -125.537 Base-Backbone interact. energy: 1.862 local terms energy: -141.357427 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -36.636 Dist. restrs. and SS energy: 7.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.781 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -481.469085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.469085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.525668 (E_RNA) where: Base-Base interactions energy: -367.685 where: short stacking energy: -120.136 Base-Backbone interact. energy: 0.048 local terms energy: -114.889450 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -18.450 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -12.646 tors. eta vs tors. theta energy: -33.924 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -595.921485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.921485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.185983 (E_RNA) where: Base-Base interactions energy: -430.955 where: short stacking energy: -164.356 Base-Backbone interact. energy: -0.205 local terms energy: -165.025913 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -35.910 flat angles C4'-P-C4' energy: -33.596 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -51.797 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: 10 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -587.432392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.432392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.692332 (E_RNA) where: Base-Base interactions energy: -422.331 where: short stacking energy: -162.666 Base-Backbone interact. energy: -0.002 local terms energy: -165.359863 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -25.672 tors. eta vs tors. theta energy: -51.077 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: 416 Temperature: 1.000000 Total energy: -559.059360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.059360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.792502 (E_RNA) where: Base-Base interactions energy: -412.317 where: short stacking energy: -152.548 Base-Backbone interact. energy: 5.682 local terms energy: -153.157917 where: bonds (distance) C4'-P energy: -25.516 bonds (distance) P-C4' energy: -30.557 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -41.515 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -572.293489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.293489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.483150 (E_RNA) where: Base-Base interactions energy: -422.283 where: short stacking energy: -156.610 Base-Backbone interact. energy: -0.001 local terms energy: -150.199658 where: bonds (distance) C4'-P energy: -15.736 bonds (distance) P-C4' energy: -31.177 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -48.517 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -518.726318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.726318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.563569 (E_RNA) where: Base-Base interactions energy: -378.997 where: short stacking energy: -141.898 Base-Backbone interact. energy: -0.001 local terms energy: -142.565888 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -30.796 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -39.203 Dist. restrs. and SS energy: 2.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -511.302696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.302696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.089646 (E_RNA) where: Base-Base interactions energy: -379.514 where: short stacking energy: -140.547 Base-Backbone interact. energy: 1.389 local terms energy: -133.964773 where: bonds (distance) C4'-P energy: -16.239 bonds (distance) P-C4' energy: -30.307 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -17.103 tors. eta vs tors. theta energy: -42.337 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: 7, replica: 5 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -530.339690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.339690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.679491 (E_RNA) where: Base-Base interactions energy: -398.578 where: short stacking energy: -136.688 Base-Backbone interact. energy: 0.349 local terms energy: -133.761375 where: bonds (distance) C4'-P energy: -28.076 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -14.172 tors. eta vs tors. theta energy: -39.618 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.312 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -509.994576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.994576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.160507 (E_RNA) where: Base-Base interactions energy: -378.871 where: short stacking energy: -132.169 Base-Backbone interact. energy: 2.158 local terms energy: -133.447576 where: bonds (distance) C4'-P energy: -19.634 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -36.183 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -497.570818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.570818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.315933 (E_RNA) where: Base-Base interactions energy: -374.510 where: short stacking energy: -135.619 Base-Backbone interact. energy: 5.816 local terms energy: -129.621583 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -17.441 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -15.951 tors. eta vs tors. theta energy: -38.790 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -476.691183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.691183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.481358 (E_RNA) where: Base-Base interactions energy: -350.225 where: short stacking energy: -128.030 Base-Backbone interact. energy: 0.344 local terms energy: -129.377926 where: bonds (distance) C4'-P energy: -15.855 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -26.212 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -37.014 Dist. restrs. and SS energy: 1.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.778 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -593.946454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.946454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.085281 (E_RNA) where: Base-Base interactions energy: -433.634 where: short stacking energy: -166.266 Base-Backbone interact. energy: -0.007 local terms energy: -160.444573 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -26.107 tors. eta vs tors. theta energy: -47.832 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -585.677268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.677268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.204055 (E_RNA) where: Base-Base interactions energy: -426.647 where: short stacking energy: -163.912 Base-Backbone interact. energy: -0.000 local terms energy: -159.556290 where: bonds (distance) C4'-P energy: -24.519 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -27.081 tors. eta vs tors. theta energy: -47.337 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: 3, replica: 6 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -546.010505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.010505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.412327 (E_RNA) where: Base-Base interactions energy: -411.481 where: short stacking energy: -146.815 Base-Backbone interact. energy: 2.345 local terms energy: -137.276359 where: bonds (distance) C4'-P energy: -21.066 bonds (distance) P-C4' energy: -29.517 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -19.115 tors. eta vs tors. theta energy: -38.177 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: 8 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -567.504588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.504588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.634482 (E_RNA) where: Base-Base interactions energy: -420.447 where: short stacking energy: -156.577 Base-Backbone interact. energy: -0.222 local terms energy: -146.965103 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: -46.927 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -534.579904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.579904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.855125 (E_RNA) where: Base-Base interactions energy: -404.521 where: short stacking energy: -147.739 Base-Backbone interact. energy: 1.551 local terms energy: -133.885393 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -31.079 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -11.380 tors. eta vs tors. theta energy: -37.380 Dist. restrs. and SS energy: 2.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -532.523669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.523669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.443199 (E_RNA) where: Base-Base interactions energy: -404.944 where: short stacking energy: -143.616 Base-Backbone interact. energy: 2.680 local terms energy: -131.235985 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -20.177 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -38.680 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -542.733090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.733090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.176473 (E_RNA) where: Base-Base interactions energy: -387.854 where: short stacking energy: -136.677 Base-Backbone interact. energy: -0.151 local terms energy: -155.171989 where: bonds (distance) C4'-P energy: -30.215 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -27.276 tors. eta vs tors. theta energy: -41.426 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: 417 Temperature: 1.250000 Total energy: -503.299192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.299192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.624215 (E_RNA) where: Base-Base interactions energy: -374.186 where: short stacking energy: -135.929 Base-Backbone interact. energy: 0.310 local terms energy: -130.748814 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -19.958 flat angles C4'-P-C4' energy: -24.682 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -36.470 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -496.193246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.193246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.263485 (E_RNA) where: Base-Base interactions energy: -361.171 where: short stacking energy: -133.592 Base-Backbone interact. energy: 0.129 local terms energy: -137.221448 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -29.719 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -39.219 Dist. restrs. and SS energy: 2.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -489.745698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.745698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.123994 (E_RNA) where: Base-Base interactions energy: -373.993 where: short stacking energy: -135.683 Base-Backbone interact. energy: 0.336 local terms energy: -118.467333 where: bonds (distance) C4'-P energy: -21.243 bonds (distance) P-C4' energy: -16.489 flat angles C4'-P-C4' energy: -26.286 flat angles P-C4'-P energy: -16.974 tors. eta vs tors. theta energy: -37.475 Dist. restrs. and SS energy: 2.378 (S_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: 418 Temperature: 0.900000 Total energy: -590.284310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.284310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.391449 (E_RNA) where: Base-Base interactions energy: -428.212 where: short stacking energy: -157.960 Base-Backbone interact. energy: -0.001 local terms energy: -162.179428 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -34.105 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -47.776 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: 418 Temperature: 0.950000 Total energy: -606.776797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.776797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.064344 (E_RNA) where: Base-Base interactions energy: -435.743 where: short stacking energy: -163.308 Base-Backbone interact. energy: -0.003 local terms energy: -171.318228 where: bonds (distance) C4'-P energy: -27.632 bonds (distance) P-C4' energy: -31.953 flat angles C4'-P-C4' energy: -35.244 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -52.656 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -581.866354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.866354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.992836 (E_RNA) where: Base-Base interactions energy: -419.165 where: short stacking energy: -153.526 Base-Backbone interact. energy: -0.001 local terms energy: -162.826459 where: bonds (distance) C4'-P energy: -26.543 bonds (distance) P-C4' energy: -29.439 flat angles C4'-P-C4' energy: -33.774 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -48.072 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: 6 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -545.597161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.597161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.044707 (E_RNA) where: Base-Base interactions energy: -412.055 where: short stacking energy: -150.449 Base-Backbone interact. energy: -0.343 local terms energy: -133.646362 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -27.061 flat angles P-C4'-P energy: -15.710 tors. eta vs tors. theta energy: -38.458 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -544.698389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.698389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.382779 (E_RNA) where: Base-Base interactions energy: -411.504 where: short stacking energy: -151.383 Base-Backbone interact. energy: 3.010 local terms energy: -139.071988 where: bonds (distance) C4'-P energy: -20.979 bonds (distance) P-C4' energy: -16.646 flat angles C4'-P-C4' energy: -34.707 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -41.712 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.183 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -518.968055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.968055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.976144 (E_RNA) where: Base-Base interactions energy: -388.692 where: short stacking energy: -143.042 Base-Backbone interact. energy: 1.597 local terms energy: -132.881064 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -23.986 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -39.766 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: 7, replica: 4 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -527.489632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.489632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.923794 (E_RNA) where: Base-Base interactions energy: -391.878 where: short stacking energy: -136.392 Base-Backbone interact. energy: -0.147 local terms energy: -135.898505 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -38.706 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -509.569461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.569461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.592158 (E_RNA) where: Base-Base interactions energy: -370.051 where: short stacking energy: -129.893 Base-Backbone interact. energy: -0.614 local terms energy: -139.927107 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -29.958 flat angles C4'-P-C4' energy: -25.679 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -38.833 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -507.586668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.586668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.039234 (E_RNA) where: Base-Base interactions energy: -379.498 where: short stacking energy: -131.944 Base-Backbone interact. energy: -0.059 local terms energy: -132.334872 where: bonds (distance) C4'-P energy: -22.100 bonds (distance) P-C4' energy: -20.866 flat angles C4'-P-C4' energy: -28.193 flat angles P-C4'-P energy: -25.667 tors. eta vs tors. theta energy: -35.509 Dist. restrs. and SS energy: 3.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.852 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -490.601391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.601391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.507334 (E_RNA) where: Base-Base interactions energy: -376.023 where: short stacking energy: -141.204 Base-Backbone interact. energy: -0.438 local terms energy: -118.046057 where: bonds (distance) C4'-P energy: -10.835 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -26.052 flat angles P-C4'-P energy: -20.255 tors. eta vs tors. theta energy: -39.074 Dist. restrs. and SS energy: 3.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -589.341172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.341172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.701854 (E_RNA) where: Base-Base interactions energy: -436.466 where: short stacking energy: -162.748 Base-Backbone interact. energy: 1.154 local terms energy: -154.388985 where: bonds (distance) C4'-P energy: -21.559 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -51.520 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -583.802418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.802418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.107458 (E_RNA) where: Base-Base interactions energy: -422.039 where: short stacking energy: -157.875 Base-Backbone interact. energy: -0.001 local terms energy: -162.067059 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -33.229 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -49.513 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: 3, replica: 2 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -600.822538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.822538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.365898 (E_RNA) where: Base-Base interactions energy: -433.922 where: short stacking energy: -164.288 Base-Backbone interact. energy: -0.017 local terms energy: -167.427367 where: bonds (distance) C4'-P energy: -34.345 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -33.947 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -51.586 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: 4, replica: 6 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -555.754931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.754931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.902676 (E_RNA) where: Base-Base interactions energy: -414.713 where: short stacking energy: -144.643 Base-Backbone interact. energy: -0.715 local terms energy: -140.475094 where: bonds (distance) C4'-P energy: -24.825 bonds (distance) P-C4' energy: -23.932 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -39.037 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: 5 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -525.259054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.259054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.744740 (E_RNA) where: Base-Base interactions energy: -379.676 where: short stacking energy: -136.562 Base-Backbone interact. energy: -0.323 local terms energy: -147.757267 where: bonds (distance) C4'-P energy: -32.030 bonds (distance) P-C4' energy: -32.892 flat angles C4'-P-C4' energy: -24.086 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -38.667 Dist. restrs. and SS energy: 1.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.011 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -537.068936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.068936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.460279 (E_RNA) where: Base-Base interactions energy: -409.034 where: short stacking energy: -147.303 Base-Backbone interact. energy: 0.050 local terms energy: -128.476287 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -21.562 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -14.539 tors. eta vs tors. theta energy: -36.821 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: 1 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -506.544479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.544479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.296226 (E_RNA) where: Base-Base interactions energy: -387.727 where: short stacking energy: -143.405 Base-Backbone interact. energy: 0.800 local terms energy: -121.369903 where: bonds (distance) C4'-P energy: -18.186 bonds (distance) P-C4' energy: -27.246 flat angles C4'-P-C4' energy: -25.696 flat angles P-C4'-P energy: -15.735 tors. eta vs tors. theta energy: -34.508 Dist. restrs. and SS energy: 1.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -516.989670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.989670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.066015 (E_RNA) where: Base-Base interactions energy: -388.149 where: short stacking energy: -138.183 Base-Backbone interact. energy: 0.903 local terms energy: -131.535661 where: bonds (distance) C4'-P energy: -15.118 bonds (distance) P-C4' energy: -31.241 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -16.169 tors. eta vs tors. theta energy: -40.004 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.716 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -506.053399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.053399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.850934 (E_RNA) where: Base-Base interactions energy: -378.868 where: short stacking energy: -130.483 Base-Backbone interact. energy: -0.408 local terms energy: -127.574995 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -15.915 tors. eta vs tors. theta energy: -36.889 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -478.872536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.872536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.687896 (E_RNA) where: Base-Base interactions energy: -355.220 where: short stacking energy: -125.811 Base-Backbone interact. energy: -0.466 local terms energy: -129.496489 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -24.320 flat angles C4'-P-C4' energy: -22.409 flat angles P-C4'-P energy: -17.263 tors. eta vs tors. theta energy: -38.803 Dist. restrs. and SS energy: 5.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -599.336304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.336304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.776112 (E_RNA) where: Base-Base interactions energy: -431.405 where: short stacking energy: -161.100 Base-Backbone interact. energy: -0.000 local terms energy: -168.371018 where: bonds (distance) C4'-P energy: -28.426 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -35.521 flat angles P-C4'-P energy: -28.133 tors. eta vs tors. theta energy: -50.225 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -586.851534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.851534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.130511 (E_RNA) where: Base-Base interactions energy: -429.856 where: short stacking energy: -168.574 Base-Backbone interact. energy: -0.156 local terms energy: -157.118697 where: bonds (distance) C4'-P energy: -24.634 bonds (distance) P-C4' energy: -23.903 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -27.638 tors. eta vs tors. theta energy: -48.126 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: 2 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -584.086787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.086787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.297877 (E_RNA) where: Base-Base interactions energy: -432.789 where: short stacking energy: -164.916 Base-Backbone interact. energy: -0.123 local terms energy: -152.029207 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -27.299 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -49.087 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -545.954116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.954116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.187206 (E_RNA) where: Base-Base interactions energy: -411.499 where: short stacking energy: -146.341 Base-Backbone interact. energy: -0.723 local terms energy: -133.965375 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -26.988 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -14.036 tors. eta vs tors. theta energy: -39.755 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -526.004323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.004323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.192054 (E_RNA) where: Base-Base interactions energy: -395.229 where: short stacking energy: -145.624 Base-Backbone interact. energy: -0.985 local terms energy: -131.266548 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -22.989 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -38.408 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -547.130843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.130843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.326095 (E_RNA) where: Base-Base interactions energy: -388.826 where: short stacking energy: -142.652 Base-Backbone interact. energy: -2.032 local terms energy: -157.468368 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -30.148 flat angles C4'-P-C4' energy: -33.627 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -43.716 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -540.376047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.376047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.726357 (E_RNA) where: Base-Base interactions energy: -416.238 where: short stacking energy: -151.360 Base-Backbone interact. energy: 0.968 local terms energy: -125.455926 where: bonds (distance) C4'-P energy: -13.530 bonds (distance) P-C4' energy: -28.004 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -37.099 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -502.532944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.532944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.283646 (E_RNA) where: Base-Base interactions energy: -372.589 where: short stacking energy: -130.739 Base-Backbone interact. energy: 1.509 local terms energy: -133.203162 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -38.024 Dist. restrs. and SS energy: 1.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -483.248439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.248439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.890617 (E_RNA) where: Base-Base interactions energy: -357.862 where: short stacking energy: -133.092 Base-Backbone interact. energy: -0.702 local terms energy: -128.326618 where: bonds (distance) C4'-P energy: -21.355 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -35.324 Dist. restrs. and SS energy: 3.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -471.891898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.891898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.575605 (E_RNA) where: Base-Base interactions energy: -339.532 where: short stacking energy: -121.140 Base-Backbone interact. energy: -0.103 local terms energy: -136.939783 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -23.350 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -39.933 Dist. restrs. and SS energy: 4.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -602.281495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.281495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.586717 (E_RNA) where: Base-Base interactions energy: -436.756 where: short stacking energy: -166.508 Base-Backbone interact. energy: -0.002 local terms energy: -165.828680 where: bonds (distance) C4'-P energy: -31.297 bonds (distance) P-C4' energy: -30.319 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -50.746 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -597.275850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.275850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.702701 (E_RNA) where: Base-Base interactions energy: -435.363 where: short stacking energy: -163.898 Base-Backbone interact. energy: -0.240 local terms energy: -162.099924 where: bonds (distance) C4'-P energy: -28.627 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -27.273 tors. eta vs tors. theta energy: -51.107 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: 2 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -583.842373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.842373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.144818 (E_RNA) where: Base-Base interactions energy: -422.749 where: short stacking energy: -163.468 Base-Backbone interact. energy: -0.240 local terms energy: -161.155112 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -30.793 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -25.797 tors. eta vs tors. theta energy: -49.781 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -547.277739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.277739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.025105 (E_RNA) where: Base-Base interactions energy: -412.490 where: short stacking energy: -150.805 Base-Backbone interact. energy: 1.282 local terms energy: -137.498830 where: bonds (distance) C4'-P energy: -22.071 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -38.345 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.682 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -560.684322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.684322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.191488 (E_RNA) where: Base-Base interactions energy: -411.790 where: short stacking energy: -154.960 Base-Backbone interact. energy: 2.303 local terms energy: -151.704753 where: bonds (distance) C4'-P energy: -31.679 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -26.602 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -39.462 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -531.447083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.447083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.521501 (E_RNA) where: Base-Base interactions energy: -385.024 where: short stacking energy: -141.604 Base-Backbone interact. energy: 5.097 local terms energy: -153.595023 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -34.757 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -41.334 Dist. restrs. and SS energy: 2.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -527.610690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.610690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.939614 (E_RNA) where: Base-Base interactions energy: -397.218 where: short stacking energy: -144.796 Base-Backbone interact. energy: -0.028 local terms energy: -132.739185 where: bonds (distance) C4'-P energy: -25.132 bonds (distance) P-C4' energy: -18.010 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -39.066 Dist. restrs. and SS energy: 2.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -499.583634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.583634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.315157 (E_RNA) where: Base-Base interactions energy: -368.378 where: short stacking energy: -131.697 Base-Backbone interact. energy: -0.069 local terms energy: -132.867623 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -30.044 flat angles C4'-P-C4' energy: -24.417 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -36.849 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: 421 Temperature: 1.300000 Total energy: -471.744593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.744593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.656631 (E_RNA) where: Base-Base interactions energy: -358.633 where: short stacking energy: -132.107 Base-Backbone interact. energy: -0.898 local terms energy: -116.125634 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -14.021 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -13.436 tors. eta vs tors. theta energy: -34.903 Dist. restrs. and SS energy: 3.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -498.484308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.484308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.291669 (E_RNA) where: Base-Base interactions energy: -367.839 where: short stacking energy: -129.860 Base-Backbone interact. energy: -0.299 local terms energy: -132.154187 where: bonds (distance) C4'-P energy: -16.471 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -26.110 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -40.901 Dist. restrs. and SS energy: 1.807 (S_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: 422 Temperature: 0.900000 Total energy: -604.018168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.018168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.349305 (E_RNA) where: Base-Base interactions energy: -439.948 where: short stacking energy: -166.360 Base-Backbone interact. energy: -0.123 local terms energy: -164.278937 where: bonds (distance) C4'-P energy: -24.821 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -27.193 tors. eta vs tors. theta energy: -50.489 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: 10 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -607.623828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.623828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.741733 (E_RNA) where: Base-Base interactions energy: -440.062 where: short stacking energy: -169.264 Base-Backbone interact. energy: -0.005 local terms energy: -167.710533 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -30.334 flat angles C4'-P-C4' energy: -33.773 flat angles P-C4'-P energy: -25.989 tors. eta vs tors. theta energy: -52.826 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -576.768103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.768103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.234997 (E_RNA) where: Base-Base interactions energy: -422.142 where: short stacking energy: -156.809 Base-Backbone interact. energy: -0.037 local terms energy: -155.055782 where: bonds (distance) C4'-P energy: -27.698 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -50.318 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -558.274860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.274860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.617133 (E_RNA) where: Base-Base interactions energy: -407.072 where: short stacking energy: -145.726 Base-Backbone interact. energy: 0.493 local terms energy: -152.038308 where: bonds (distance) C4'-P energy: -26.502 bonds (distance) P-C4' energy: -30.183 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -41.933 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -546.772406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.772406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.776978 (E_RNA) where: Base-Base interactions energy: -407.679 where: short stacking energy: -152.712 Base-Backbone interact. energy: 1.172 local terms energy: -141.270910 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -21.649 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -16.390 tors. eta vs tors. theta energy: -44.073 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -534.125220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.125220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.005980 (E_RNA) where: Base-Base interactions energy: -398.637 where: short stacking energy: -145.081 Base-Backbone interact. energy: -0.402 local terms energy: -135.966545 where: bonds (distance) C4'-P energy: -20.704 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: -39.992 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: 1 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -518.493339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.493339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.893637 (E_RNA) where: Base-Base interactions energy: -383.148 where: short stacking energy: -137.622 Base-Backbone interact. energy: 0.608 local terms energy: -137.353494 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -24.891 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -38.078 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: 7 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -529.143032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.143032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.013057 (E_RNA) where: Base-Base interactions energy: -391.434 where: short stacking energy: -139.158 Base-Backbone interact. energy: 2.019 local terms energy: -140.597863 where: bonds (distance) C4'-P energy: -22.274 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -37.751 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: 9, replica: 3 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -498.993164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.993164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.443355 (E_RNA) where: Base-Base interactions energy: -369.523 where: short stacking energy: -133.627 Base-Backbone interact. energy: -0.646 local terms energy: -130.273959 where: bonds (distance) C4'-P energy: -15.114 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -14.650 tors. eta vs tors. theta energy: -41.565 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: 9 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -476.423149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.423149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.856316 (E_RNA) where: Base-Base interactions energy: -350.196 where: short stacking energy: -128.211 Base-Backbone interact. energy: -0.929 local terms energy: -129.182455 where: bonds (distance) C4'-P energy: -27.710 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -14.792 tors. eta vs tors. theta energy: -36.545 Dist. restrs. and SS energy: 3.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -588.095038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.095038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.372604 (E_RNA) where: Base-Base interactions energy: -431.058 where: short stacking energy: -161.656 Base-Backbone interact. energy: -0.239 local terms energy: -157.075620 where: bonds (distance) C4'-P energy: -20.400 bonds (distance) P-C4' energy: -30.171 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -26.355 tors. eta vs tors. theta energy: -48.523 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: 10 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -591.590290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.590290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.937046 (E_RNA) where: Base-Base interactions energy: -437.965 where: short stacking energy: -165.451 Base-Backbone interact. energy: -0.239 local terms energy: -153.733308 where: bonds (distance) C4'-P energy: -24.863 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -48.875 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -580.976729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.976729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.628772 (E_RNA) where: Base-Base interactions energy: -419.793 where: short stacking energy: -162.301 Base-Backbone interact. energy: -0.001 local terms energy: -161.860241 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -52.067 Dist. restrs. and SS energy: 0.652 (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: 4 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -551.829059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.829059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.394151 (E_RNA) where: Base-Base interactions energy: -402.486 where: short stacking energy: -143.046 Base-Backbone interact. energy: -2.105 local terms energy: -147.803105 where: bonds (distance) C4'-P energy: -24.386 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -40.371 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -546.049797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.049797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.780459 (E_RNA) where: Base-Base interactions energy: -398.101 where: short stacking energy: -145.508 Base-Backbone interact. energy: 4.193 local terms energy: -152.872808 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -29.774 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -41.345 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -508.209438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.209438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.836478 (E_RNA) where: Base-Base interactions energy: -373.431 where: short stacking energy: -135.565 Base-Backbone interact. energy: -0.603 local terms energy: -135.802019 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -18.002 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -38.447 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: 7, replica: 6 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -521.894983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.894983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.864015 (E_RNA) where: Base-Base interactions energy: -393.446 where: short stacking energy: -134.776 Base-Backbone interact. energy: -1.498 local terms energy: -127.920452 where: bonds (distance) C4'-P energy: -16.813 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -37.398 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -505.711853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.711853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.903809 (E_RNA) where: Base-Base interactions energy: -387.941 where: short stacking energy: -138.305 Base-Backbone interact. energy: -0.450 local terms energy: -118.512837 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -18.771 flat angles C4'-P-C4' energy: -24.301 flat angles P-C4'-P energy: -15.116 tors. eta vs tors. theta energy: -36.434 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -512.065466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.065466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.509745 (E_RNA) where: Base-Base interactions energy: -385.616 where: short stacking energy: -131.124 Base-Backbone interact. energy: -1.612 local terms energy: -126.281653 where: bonds (distance) C4'-P energy: -18.035 bonds (distance) P-C4' energy: -20.743 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -15.783 tors. eta vs tors. theta energy: -41.821 Dist. restrs. and SS energy: 1.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -459.160137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.160137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.304084 (E_RNA) where: Base-Base interactions energy: -333.833 where: short stacking energy: -125.744 Base-Backbone interact. energy: 0.066 local terms energy: -130.571759 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -15.789 tors. eta vs tors. theta energy: -36.933 Dist. restrs. and SS energy: 4.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.035 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -598.675782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.675782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.773005 (E_RNA) where: Base-Base interactions energy: -435.876 where: short stacking energy: -167.585 Base-Backbone interact. energy: -0.002 local terms energy: -162.894976 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -32.760 flat angles P-C4'-P energy: -30.315 tors. eta vs tors. theta energy: -48.185 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -581.009608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.009608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.430509 (E_RNA) where: Base-Base interactions energy: -426.978 where: short stacking energy: -159.097 Base-Backbone interact. energy: -0.002 local terms energy: -154.451211 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -24.948 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -48.394 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -580.083540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.083540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.272179 (E_RNA) where: Base-Base interactions energy: -424.408 where: short stacking energy: -161.449 Base-Backbone interact. energy: -0.019 local terms energy: -155.845364 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -26.347 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -51.478 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -547.469993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.469993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.412852 (E_RNA) where: Base-Base interactions energy: -390.749 where: short stacking energy: -147.064 Base-Backbone interact. energy: 2.788 local terms energy: -160.451632 where: bonds (distance) C4'-P energy: -32.531 bonds (distance) P-C4' energy: -30.275 flat angles C4'-P-C4' energy: -33.010 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: -39.850 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -526.186575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.186575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.615337 (E_RNA) where: Base-Base interactions energy: -387.124 where: short stacking energy: -142.037 Base-Backbone interact. energy: 2.587 local terms energy: -143.079158 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -39.081 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -533.004814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.004814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.009467 (E_RNA) where: Base-Base interactions energy: -396.593 where: short stacking energy: -142.037 Base-Backbone interact. energy: -0.176 local terms energy: -137.240803 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -24.082 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -37.505 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -527.043641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.043641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.019750 (E_RNA) where: Base-Base interactions energy: -396.906 where: short stacking energy: -149.337 Base-Backbone interact. energy: 0.379 local terms energy: -132.491964 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -20.805 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -41.016 Dist. restrs. and SS energy: 1.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -515.911605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.911605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.692391 (E_RNA) where: Base-Base interactions energy: -396.573 where: short stacking energy: -145.759 Base-Backbone interact. energy: -0.470 local terms energy: -119.649224 where: bonds (distance) C4'-P energy: -25.065 bonds (distance) P-C4' energy: -15.435 flat angles C4'-P-C4' energy: -26.136 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -34.236 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -516.728743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.728743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.349001 (E_RNA) where: Base-Base interactions energy: -380.303 where: short stacking energy: -135.844 Base-Backbone interact. energy: -0.539 local terms energy: -136.507816 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -25.883 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -35.954 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -469.616746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.616746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.330202 (E_RNA) where: Base-Base interactions energy: -360.426 where: short stacking energy: -138.903 Base-Backbone interact. energy: -0.155 local terms energy: -112.170388 where: bonds (distance) C4'-P energy: -24.162 bonds (distance) P-C4' energy: -15.427 flat angles C4'-P-C4' energy: -27.500 flat angles P-C4'-P energy: -10.723 tors. eta vs tors. theta energy: -34.359 Dist. restrs. and SS energy: 1.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.422 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -599.243542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.243542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.433589 (E_RNA) where: Base-Base interactions energy: -439.874 where: short stacking energy: -169.954 Base-Backbone interact. energy: -0.004 local terms energy: -159.555688 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -51.914 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: 425 Temperature: 0.950000 Total energy: -580.697345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.697345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.013678 (E_RNA) where: Base-Base interactions energy: -425.449 where: short stacking energy: -166.022 Base-Backbone interact. energy: -0.126 local terms energy: -155.439009 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -22.857 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -51.090 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -583.964564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.964564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.308367 (E_RNA) where: Base-Base interactions energy: -426.076 where: short stacking energy: -157.208 Base-Backbone interact. energy: -0.000 local terms energy: -158.232328 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -32.171 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -52.996 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: 4 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -544.594917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.594917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.402604 (E_RNA) where: Base-Base interactions energy: -400.211 where: short stacking energy: -145.010 Base-Backbone interact. energy: -0.294 local terms energy: -145.897896 where: bonds (distance) C4'-P energy: -28.186 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -27.930 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -39.258 Dist. restrs. and SS energy: 1.808 (S_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: 425 Temperature: 1.100000 Total energy: -522.934963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.934963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.567685 (E_RNA) where: Base-Base interactions energy: -382.320 where: short stacking energy: -137.649 Base-Backbone interact. energy: -1.481 local terms energy: -140.766745 where: bonds (distance) C4'-P energy: -29.393 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -35.572 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: 6, replica: 5 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -525.291310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.291310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.587758 (E_RNA) where: Base-Base interactions energy: -396.068 where: short stacking energy: -135.140 Base-Backbone interact. energy: 0.673 local terms energy: -130.192240 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -20.466 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -39.951 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: 3 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -517.502568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.502568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.081330 (E_RNA) where: Base-Base interactions energy: -393.014 where: short stacking energy: -138.830 Base-Backbone interact. energy: 0.073 local terms energy: -126.140350 where: bonds (distance) C4'-P energy: -19.474 bonds (distance) P-C4' energy: -21.836 flat angles C4'-P-C4' energy: -27.649 flat angles P-C4'-P energy: -19.664 tors. eta vs tors. theta energy: -37.517 Dist. restrs. and SS energy: 1.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -532.925524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.925524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.087473 (E_RNA) where: Base-Base interactions energy: -398.265 where: short stacking energy: -143.898 Base-Backbone interact. energy: 1.236 local terms energy: -136.058788 where: bonds (distance) C4'-P energy: -24.439 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -25.131 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -39.288 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -520.538009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.538009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.866122 (E_RNA) where: Base-Base interactions energy: -401.701 where: short stacking energy: -137.496 Base-Backbone interact. energy: -0.082 local terms energy: -119.082809 where: bonds (distance) C4'-P energy: -17.499 bonds (distance) P-C4' energy: -21.285 flat angles C4'-P-C4' energy: -26.539 flat angles P-C4'-P energy: -17.636 tors. eta vs tors. theta energy: -36.124 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: 10, replica: 9 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -476.080844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.080844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.388003 (E_RNA) where: Base-Base interactions energy: -352.195 where: short stacking energy: -131.003 Base-Backbone interact. energy: 0.082 local terms energy: -126.274820 where: bonds (distance) C4'-P energy: -17.478 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -25.390 flat angles P-C4'-P energy: -16.165 tors. eta vs tors. theta energy: -38.536 Dist. restrs. and SS energy: 2.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -593.016109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.016109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.615733 (E_RNA) where: Base-Base interactions energy: -431.814 where: short stacking energy: -157.755 Base-Backbone interact. energy: -0.280 local terms energy: -161.522478 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -34.227 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -48.172 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -568.858593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.858593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.968632 (E_RNA) where: Base-Base interactions energy: -408.376 where: short stacking energy: -151.131 Base-Backbone interact. energy: -0.006 local terms energy: -160.587027 where: bonds (distance) C4'-P energy: -29.775 bonds (distance) P-C4' energy: -28.654 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -26.297 tors. eta vs tors. theta energy: -47.616 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: 3, replica: 8 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -580.973009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.973009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.373783 (E_RNA) where: Base-Base interactions energy: -422.753 where: short stacking energy: -158.198 Base-Backbone interact. energy: -0.162 local terms energy: -158.459415 where: bonds (distance) C4'-P energy: -30.167 bonds (distance) P-C4' energy: -30.323 flat angles C4'-P-C4' energy: -26.656 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -48.031 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -531.653290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.653290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.400130 (E_RNA) where: Base-Base interactions energy: -388.298 where: short stacking energy: -141.719 Base-Backbone interact. energy: -0.184 local terms energy: -144.918096 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -31.152 flat angles C4'-P-C4' energy: -26.914 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -40.095 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: 5, replica: 5 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -544.324776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.324776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.766262 (E_RNA) where: Base-Base interactions energy: -413.428 where: short stacking energy: -149.561 Base-Backbone interact. energy: -0.997 local terms energy: -130.341651 where: bonds (distance) C4'-P energy: -17.266 bonds (distance) P-C4' energy: -15.983 flat angles C4'-P-C4' energy: -34.519 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -38.834 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -509.141069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.141069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.541591 (E_RNA) where: Base-Base interactions energy: -377.934 where: short stacking energy: -135.501 Base-Backbone interact. energy: 0.178 local terms energy: -132.786040 where: bonds (distance) C4'-P energy: -18.237 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -16.285 tors. eta vs tors. theta energy: -37.683 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -517.927901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.927901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.609364 (E_RNA) where: Base-Base interactions energy: -380.352 where: short stacking energy: -135.701 Base-Backbone interact. energy: 1.041 local terms energy: -139.298366 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -26.224 flat angles C4'-P-C4' energy: -24.912 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -36.801 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: 8, replica: 3 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -519.952670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.952670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.503112 (E_RNA) where: Base-Base interactions energy: -386.763 where: short stacking energy: -140.998 Base-Backbone interact. energy: 1.969 local terms energy: -135.709090 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -37.374 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -472.678283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.678283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.779949 (E_RNA) where: Base-Base interactions energy: -343.127 where: short stacking energy: -127.876 Base-Backbone interact. energy: -0.011 local terms energy: -132.641875 where: bonds (distance) C4'-P energy: -14.556 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -38.931 Dist. restrs. and SS energy: 3.102 (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: 7 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -484.717921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.717921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.542506 (E_RNA) where: Base-Base interactions energy: -373.921 where: short stacking energy: -130.100 Base-Backbone interact. energy: 6.303 local terms energy: -125.660087 where: bonds (distance) C4'-P energy: -22.180 bonds (distance) P-C4' energy: -23.439 flat angles C4'-P-C4' energy: -26.290 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: -36.574 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 7.736 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -590.130424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.130424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.504400 (E_RNA) where: Base-Base interactions energy: -436.999 where: short stacking energy: -165.589 Base-Backbone interact. energy: -0.001 local terms energy: -153.504308 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -29.520 flat angles C4'-P-C4' energy: -34.995 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -46.151 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -579.227715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.227715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.964226 (E_RNA) where: Base-Base interactions energy: -423.915 where: short stacking energy: -160.713 Base-Backbone interact. energy: -0.002 local terms energy: -156.086136 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -49.733 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -595.100816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.100816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.339147 (E_RNA) where: Base-Base interactions energy: -434.673 where: short stacking energy: -171.747 Base-Backbone interact. energy: -0.122 local terms energy: -160.544298 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -33.391 flat angles P-C4'-P energy: -27.274 tors. eta vs tors. theta energy: -49.042 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: 427 Temperature: 1.050000 Total energy: -552.679106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.679106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.132145 (E_RNA) where: Base-Base interactions energy: -419.001 where: short stacking energy: -149.748 Base-Backbone interact. energy: 0.604 local terms energy: -134.735114 where: bonds (distance) C4'-P energy: -19.387 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -39.595 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -538.937082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.937082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.852498 (E_RNA) where: Base-Base interactions energy: -395.120 where: short stacking energy: -145.011 Base-Backbone interact. energy: -0.902 local terms energy: -143.830155 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -41.318 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -542.594828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.594828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.966175 (E_RNA) where: Base-Base interactions energy: -412.962 where: short stacking energy: -147.129 Base-Backbone interact. energy: 5.359 local terms energy: -135.363165 where: bonds (distance) C4'-P energy: -28.374 bonds (distance) P-C4' energy: -14.284 flat angles C4'-P-C4' energy: -33.448 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -36.448 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: 1 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -501.174558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.174558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.640225 (E_RNA) where: Base-Base interactions energy: -366.885 where: short stacking energy: -131.055 Base-Backbone interact. energy: -0.103 local terms energy: -135.652410 where: bonds (distance) C4'-P energy: -25.417 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -12.807 tors. eta vs tors. theta energy: -36.421 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -501.056255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.056255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.815203 (E_RNA) where: Base-Base interactions energy: -369.817 where: short stacking energy: -137.179 Base-Backbone interact. energy: -0.074 local terms energy: -132.924709 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -17.737 tors. eta vs tors. theta energy: -38.529 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: 9, replica: 3 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -501.582495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.582495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.457577 (E_RNA) where: Base-Base interactions energy: -389.698 where: short stacking energy: -140.855 Base-Backbone interact. energy: -0.527 local terms energy: -112.231770 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -13.356 flat angles C4'-P-C4' energy: -20.735 flat angles P-C4'-P energy: -17.505 tors. eta vs tors. theta energy: -37.590 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -474.041957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.041957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.941462 (E_RNA) where: Base-Base interactions energy: -349.388 where: short stacking energy: -128.474 Base-Backbone interact. energy: -0.536 local terms energy: -128.017474 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -18.403 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -37.304 Dist. restrs. and SS energy: 3.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -595.312692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.312692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.588228 (E_RNA) where: Base-Base interactions energy: -425.741 where: short stacking energy: -159.639 Base-Backbone interact. energy: -0.001 local terms energy: -169.846657 where: bonds (distance) C4'-P energy: -32.110 bonds (distance) P-C4' energy: -30.712 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -26.181 tors. eta vs tors. theta energy: -48.211 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: 428 Temperature: 0.950000 Total energy: -579.581665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.581665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.003646 (E_RNA) where: Base-Base interactions energy: -423.958 where: short stacking energy: -162.707 Base-Backbone interact. energy: -0.312 local terms energy: -155.734093 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -47.577 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -585.783527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.783527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.059765 (E_RNA) where: Base-Base interactions energy: -425.403 where: short stacking energy: -163.576 Base-Backbone interact. energy: -0.003 local terms energy: -160.653965 where: bonds (distance) C4'-P energy: -30.261 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -47.443 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: 5 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -547.888422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.888422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.869606 (E_RNA) where: Base-Base interactions energy: -401.926 where: short stacking energy: -144.835 Base-Backbone interact. energy: 2.107 local terms energy: -149.050495 where: bonds (distance) C4'-P energy: -22.448 bonds (distance) P-C4' energy: -30.754 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -38.875 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -547.342451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.342451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.866163 (E_RNA) where: Base-Base interactions energy: -406.540 where: short stacking energy: -148.476 Base-Backbone interact. energy: 0.844 local terms energy: -142.170936 where: bonds (distance) C4'-P energy: -20.311 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -40.251 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: 428 Temperature: 1.150000 Total energy: -538.140608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.140608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.367643 (E_RNA) where: Base-Base interactions energy: -401.952 where: short stacking energy: -143.098 Base-Backbone interact. energy: 1.164 local terms energy: -137.580051 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -29.842 flat angles C4'-P-C4' energy: -23.647 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -39.389 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -497.457641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.457641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.243720 (E_RNA) where: Base-Base interactions energy: -373.194 where: short stacking energy: -131.848 Base-Backbone interact. energy: 4.108 local terms energy: -129.157569 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -20.286 flat angles C4'-P-C4' energy: -26.113 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -34.958 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -483.755217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.755217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.429377 (E_RNA) where: Base-Base interactions energy: -355.111 where: short stacking energy: -126.036 Base-Backbone interact. energy: 2.087 local terms energy: -133.406055 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -27.594 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -35.637 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: 7 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -483.062655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.062655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.543204 (E_RNA) where: Base-Base interactions energy: -355.323 where: short stacking energy: -129.582 Base-Backbone interact. energy: -0.657 local terms energy: -129.972466 where: bonds (distance) C4'-P energy: -19.518 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -34.732 Dist. restrs. and SS energy: 2.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -489.903704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.903704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.709800 (E_RNA) where: Base-Base interactions energy: -370.524 where: short stacking energy: -133.085 Base-Backbone interact. energy: 0.662 local terms energy: -124.848326 where: bonds (distance) C4'-P energy: -14.841 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -25.366 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -37.718 Dist. restrs. and SS energy: 4.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -602.053936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.053936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.292878 (E_RNA) where: Base-Base interactions energy: -442.214 where: short stacking energy: -164.088 Base-Backbone interact. energy: -0.007 local terms energy: -160.072577 where: bonds (distance) C4'-P energy: -24.390 bonds (distance) P-C4' energy: -31.943 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -49.494 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: 8 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -594.387056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.387056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.948231 (E_RNA) where: Base-Base interactions energy: -430.914 where: short stacking energy: -163.897 Base-Backbone interact. energy: -0.003 local terms energy: -164.031761 where: bonds (distance) C4'-P energy: -29.557 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -33.538 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -46.960 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -571.734649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.734649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.889105 (E_RNA) where: Base-Base interactions energy: -430.283 where: short stacking energy: -163.423 Base-Backbone interact. energy: -0.010 local terms energy: -142.138853 where: bonds (distance) C4'-P energy: -21.197 bonds (distance) P-C4' energy: -33.434 flat angles C4'-P-C4' energy: -23.937 flat angles P-C4'-P energy: -15.873 tors. eta vs tors. theta energy: -47.698 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -545.062208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.062208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.526327 (E_RNA) where: Base-Base interactions energy: -400.446 where: short stacking energy: -138.128 Base-Backbone interact. energy: 2.347 local terms energy: -147.427765 where: bonds (distance) C4'-P energy: -30.454 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -38.638 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -531.505518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.505518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.177180 (E_RNA) where: Base-Base interactions energy: -402.750 where: short stacking energy: -150.624 Base-Backbone interact. energy: -0.896 local terms energy: -130.136615 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -19.102 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -39.559 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.605 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -541.881115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.881115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.298309 (E_RNA) where: Base-Base interactions energy: -415.266 where: short stacking energy: -150.838 Base-Backbone interact. energy: 0.502 local terms energy: -127.534941 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -22.532 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -37.708 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: 7, replica: 9 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -505.231426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.231426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.730480 (E_RNA) where: Base-Base interactions energy: -381.579 where: short stacking energy: -138.828 Base-Backbone interact. energy: -0.821 local terms energy: -124.330842 where: bonds (distance) C4'-P energy: -16.451 bonds (distance) P-C4' energy: -21.900 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -37.869 Dist. restrs. and SS energy: 1.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -498.217588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.217588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.772513 (E_RNA) where: Base-Base interactions energy: -368.664 where: short stacking energy: -139.790 Base-Backbone interact. energy: -0.136 local terms energy: -132.972692 where: bonds (distance) C4'-P energy: -18.024 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -29.324 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -39.080 Dist. restrs. and SS energy: 3.555 (S_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: 429 Temperature: 1.300000 Total energy: -490.745682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.745682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.827599 (E_RNA) where: Base-Base interactions energy: -364.197 where: short stacking energy: -132.620 Base-Backbone interact. energy: -0.757 local terms energy: -126.873194 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -26.409 flat angles P-C4'-P energy: -14.939 tors. eta vs tors. theta energy: -34.154 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -496.296991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.296991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.360579 (E_RNA) where: Base-Base interactions energy: -376.844 where: short stacking energy: -133.390 Base-Backbone interact. energy: -0.050 local terms energy: -120.466367 where: bonds (distance) C4'-P energy: -15.910 bonds (distance) P-C4' energy: -20.692 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -32.929 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -599.770171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.770171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.857726 (E_RNA) where: Base-Base interactions energy: -429.555 where: short stacking energy: -166.849 Base-Backbone interact. energy: -0.001 local terms energy: -170.300976 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -30.169 flat angles C4'-P-C4' energy: -36.863 flat angles P-C4'-P energy: -24.577 tors. eta vs tors. theta energy: -51.521 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -593.392190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.392190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.563162 (E_RNA) where: Base-Base interactions energy: -427.292 where: short stacking energy: -160.930 Base-Backbone interact. energy: -0.045 local terms energy: -166.226111 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -27.911 tors. eta vs tors. theta energy: -50.319 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: 2 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -577.709927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.709927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.124845 (E_RNA) where: Base-Base interactions energy: -419.108 where: short stacking energy: -158.644 Base-Backbone interact. energy: -0.077 local terms energy: -158.939377 where: bonds (distance) C4'-P energy: -26.324 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -26.441 tors. eta vs tors. theta energy: -49.567 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -550.355456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.355456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.577806 (E_RNA) where: Base-Base interactions energy: -412.910 where: short stacking energy: -150.232 Base-Backbone interact. energy: -0.312 local terms energy: -137.356408 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: -41.162 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -546.134072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.134072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.019260 (E_RNA) where: Base-Base interactions energy: -410.225 where: short stacking energy: -144.096 Base-Backbone interact. energy: 0.330 local terms energy: -137.123966 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -29.480 flat angles P-C4'-P energy: -13.736 tors. eta vs tors. theta energy: -41.206 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -519.566457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.566457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.007794 (E_RNA) where: Base-Base interactions energy: -390.303 where: short stacking energy: -146.869 Base-Backbone interact. energy: 0.372 local terms energy: -132.840650 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -17.347 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -38.985 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.764 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -503.930879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.930879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.723797 (E_RNA) where: Base-Base interactions energy: -370.217 where: short stacking energy: -128.973 Base-Backbone interact. energy: -0.029 local terms energy: -135.702908 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -22.475 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -38.536 Dist. restrs. and SS energy: 1.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -492.807346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.807346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.719985 (E_RNA) where: Base-Base interactions energy: -365.408 where: short stacking energy: -125.666 Base-Backbone interact. energy: 0.727 local terms energy: -129.039408 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -19.436 flat angles C4'-P-C4' energy: -26.793 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -41.290 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -507.128784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.128784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.197114 (E_RNA) where: Base-Base interactions energy: -393.287 where: short stacking energy: -146.755 Base-Backbone interact. energy: -0.211 local terms energy: -114.698631 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -11.890 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -15.622 tors. eta vs tors. theta energy: -37.099 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -469.147423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.147423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.978359 (E_RNA) where: Base-Base interactions energy: -366.060 where: short stacking energy: -129.345 Base-Backbone interact. energy: -0.639 local terms energy: -106.279253 where: bonds (distance) C4'-P energy: -15.033 bonds (distance) P-C4' energy: -18.157 flat angles C4'-P-C4' energy: -23.923 flat angles P-C4'-P energy: -16.504 tors. eta vs tors. theta energy: -32.662 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: 1, replica: 10 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -602.913916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.913916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.150982 (E_RNA) where: Base-Base interactions energy: -437.646 where: short stacking energy: -165.118 Base-Backbone interact. energy: -0.001 local terms energy: -165.503729 where: bonds (distance) C4'-P energy: -29.153 bonds (distance) P-C4' energy: -28.838 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -25.652 tors. eta vs tors. theta energy: -49.670 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -589.637807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.637807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.803623 (E_RNA) where: Base-Base interactions energy: -424.977 where: short stacking energy: -161.023 Base-Backbone interact. energy: -0.004 local terms energy: -164.822151 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -30.600 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: -49.141 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: 431 Temperature: 1.000000 Total energy: -580.996224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.996224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.283052 (E_RNA) where: Base-Base interactions energy: -423.296 where: short stacking energy: -160.686 Base-Backbone interact. energy: -0.214 local terms energy: -157.772921 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -34.418 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -49.865 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -547.290327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.290327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.898467 (E_RNA) where: Base-Base interactions energy: -409.583 where: short stacking energy: -150.063 Base-Backbone interact. energy: -0.854 local terms energy: -137.461279 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -26.819 flat angles P-C4'-P energy: -15.016 tors. eta vs tors. theta energy: -39.189 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: 5, replica: 6 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -554.017797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.017797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.675842 (E_RNA) where: Base-Base interactions energy: -420.098 where: short stacking energy: -145.445 Base-Backbone interact. energy: 0.656 local terms energy: -135.233263 where: bonds (distance) C4'-P energy: -22.325 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -37.856 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -488.665806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.665806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.172551 (E_RNA) where: Base-Base interactions energy: -361.132 where: short stacking energy: -131.471 Base-Backbone interact. energy: 0.840 local terms energy: -136.809645 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -34.689 Dist. restrs. and SS energy: 2.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.929 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -503.319209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.319209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.901235 (E_RNA) where: Base-Base interactions energy: -375.803 where: short stacking energy: -139.702 Base-Backbone interact. energy: -0.658 local terms energy: -132.783042 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -38.727 Dist. restrs. and SS energy: 5.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -514.349007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.349007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.517326 (E_RNA) where: Base-Base interactions energy: -392.039 where: short stacking energy: -138.352 Base-Backbone interact. energy: 1.144 local terms energy: -130.622591 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -14.518 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -38.853 Dist. restrs. and SS energy: 7.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -490.424662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.424662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.927999 (E_RNA) where: Base-Base interactions energy: -359.579 where: short stacking energy: -138.804 Base-Backbone interact. energy: -0.230 local terms energy: -133.118523 where: bonds (distance) C4'-P energy: -18.105 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -36.457 Dist. restrs. and SS energy: 2.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -477.485140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.485140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.081202 (E_RNA) where: Base-Base interactions energy: -351.569 where: short stacking energy: -115.580 Base-Backbone interact. energy: 0.029 local terms energy: -126.540935 where: bonds (distance) C4'-P energy: -20.167 bonds (distance) P-C4' energy: -30.011 flat angles C4'-P-C4' energy: -25.168 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -30.632 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: 1, replica: 10 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -604.304203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.304203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.715506 (E_RNA) where: Base-Base interactions energy: -427.966 where: short stacking energy: -166.025 Base-Backbone interact. energy: -0.000 local terms energy: -176.749061 where: bonds (distance) C4'-P energy: -29.803 bonds (distance) P-C4' energy: -32.120 flat angles C4'-P-C4' energy: -34.455 flat angles P-C4'-P energy: -27.347 tors. eta vs tors. theta energy: -53.024 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -590.919317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.919317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.004885 (E_RNA) where: Base-Base interactions energy: -429.540 where: short stacking energy: -159.269 Base-Backbone interact. energy: -0.003 local terms energy: -161.461865 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -33.894 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -51.156 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -575.458961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.458961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.907547 (E_RNA) where: Base-Base interactions energy: -423.814 where: short stacking energy: -158.212 Base-Backbone interact. energy: -0.003 local terms energy: -154.272567 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -26.699 tors. eta vs tors. theta energy: -46.015 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.182 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -554.434943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.434943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.952470 (E_RNA) where: Base-Base interactions energy: -414.163 where: short stacking energy: -147.216 Base-Backbone interact. energy: 0.754 local terms energy: -141.543706 where: bonds (distance) C4'-P energy: -30.920 bonds (distance) P-C4' energy: -23.475 flat angles C4'-P-C4' energy: -29.055 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -35.477 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -523.996453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.996453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.921707 (E_RNA) where: Base-Base interactions energy: -382.982 where: short stacking energy: -136.970 Base-Backbone interact. energy: -0.751 local terms energy: -141.326401 where: bonds (distance) C4'-P energy: -29.710 bonds (distance) P-C4' energy: -24.463 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -35.823 Dist. restrs. and SS energy: 0.925 (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: 6 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -537.010077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.010077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.555783 (E_RNA) where: Base-Base interactions energy: -388.749 where: short stacking energy: -142.841 Base-Backbone interact. energy: -0.616 local terms energy: -148.190857 where: bonds (distance) C4'-P energy: -22.890 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -42.359 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -527.962154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.962154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.151947 (E_RNA) where: Base-Base interactions energy: -400.167 where: short stacking energy: -138.260 Base-Backbone interact. energy: -0.754 local terms energy: -127.231289 where: bonds (distance) C4'-P energy: -18.507 bonds (distance) P-C4' energy: -16.286 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -38.408 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: 8, replica: 5 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -507.022544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.022544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.132705 (E_RNA) where: Base-Base interactions energy: -365.384 where: short stacking energy: -134.536 Base-Backbone interact. energy: -0.667 local terms energy: -143.546878 where: bonds (distance) C4'-P energy: -21.280 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -38.606 Dist. restrs. and SS energy: 2.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -490.223287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.223287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.216568 (E_RNA) where: Base-Base interactions energy: -360.641 where: short stacking energy: -127.401 Base-Backbone interact. energy: 0.689 local terms energy: -136.264467 where: bonds (distance) C4'-P energy: -21.053 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -34.762 Dist. restrs. and SS energy: 5.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -497.409612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.409612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.760218 (E_RNA) where: Base-Base interactions energy: -365.440 where: short stacking energy: -125.509 Base-Backbone interact. energy: 0.315 local terms energy: -133.634782 where: bonds (distance) C4'-P energy: -16.270 bonds (distance) P-C4' energy: -31.657 flat angles C4'-P-C4' energy: -27.456 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -36.674 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -600.591620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.591620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.948644 (E_RNA) where: Base-Base interactions energy: -426.750 where: short stacking energy: -157.917 Base-Backbone interact. energy: -0.001 local terms energy: -174.198127 where: bonds (distance) C4'-P energy: -31.642 bonds (distance) P-C4' energy: -33.223 flat angles C4'-P-C4' energy: -33.451 flat angles P-C4'-P energy: -26.631 tors. eta vs tors. theta energy: -49.250 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: 433 Temperature: 0.950000 Total energy: -581.701198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.701198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.970329 (E_RNA) where: Base-Base interactions energy: -436.898 where: short stacking energy: -163.708 Base-Backbone interact. energy: -0.001 local terms energy: -145.071429 where: bonds (distance) C4'-P energy: -19.023 bonds (distance) P-C4' energy: -27.534 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: -49.243 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -581.850387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.850387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.927301 (E_RNA) where: Base-Base interactions energy: -419.330 where: short stacking energy: -158.043 Base-Backbone interact. energy: -0.029 local terms energy: -162.567755 where: bonds (distance) C4'-P energy: -25.880 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -34.890 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -49.280 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: 4, replica: 4 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -564.402421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.402421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.626037 (E_RNA) where: Base-Base interactions energy: -423.838 where: short stacking energy: -154.174 Base-Backbone interact. energy: 1.127 local terms energy: -141.914517 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -29.220 flat angles P-C4'-P energy: -14.666 tors. eta vs tors. theta energy: -40.721 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -509.881213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.881213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.043618 (E_RNA) where: Base-Base interactions energy: -378.449 where: short stacking energy: -131.136 Base-Backbone interact. energy: 0.377 local terms energy: -134.972197 where: bonds (distance) C4'-P energy: -27.708 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -33.896 Dist. restrs. and SS energy: 3.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -536.861217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.861217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.325178 (E_RNA) where: Base-Base interactions energy: -396.917 where: short stacking energy: -144.996 Base-Backbone interact. energy: -0.114 local terms energy: -140.294273 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -26.294 tors. eta vs tors. theta energy: -40.545 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -530.197208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.197208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.458151 (E_RNA) where: Base-Base interactions energy: -396.619 where: short stacking energy: -145.261 Base-Backbone interact. energy: 1.019 local terms energy: -135.857341 where: bonds (distance) C4'-P energy: -18.649 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: -41.600 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -505.725404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.725404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.381801 (E_RNA) where: Base-Base interactions energy: -366.872 where: short stacking energy: -131.111 Base-Backbone interact. energy: -1.465 local terms energy: -140.044760 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -31.668 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -34.767 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: 5 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -525.315658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.315658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.222745 (E_RNA) where: Base-Base interactions energy: -385.804 where: short stacking energy: -140.306 Base-Backbone interact. energy: -1.307 local terms energy: -139.147837 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -32.682 flat angles C4'-P-C4' energy: -25.434 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -37.107 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -476.887321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.887321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.732327 (E_RNA) where: Base-Base interactions energy: -360.414 where: short stacking energy: -139.326 Base-Backbone interact. energy: -1.002 local terms energy: -124.316183 where: bonds (distance) C4'-P energy: -28.200 bonds (distance) P-C4' energy: -23.250 flat angles C4'-P-C4' energy: -20.246 flat angles P-C4'-P energy: -12.686 tors. eta vs tors. theta energy: -39.934 Dist. restrs. and SS energy: 8.845 (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: 434 Temperature: 0.900000 Total energy: -595.171684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.171684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.376035 (E_RNA) where: Base-Base interactions energy: -426.760 where: short stacking energy: -160.727 Base-Backbone interact. energy: 1.663 local terms energy: -170.278201 where: bonds (distance) C4'-P energy: -28.834 bonds (distance) P-C4' energy: -33.118 flat angles C4'-P-C4' energy: -33.862 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -51.982 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -599.373054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.373054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.486306 (E_RNA) where: Base-Base interactions energy: -432.441 where: short stacking energy: -163.482 Base-Backbone interact. energy: -0.002 local terms energy: -167.200519 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -31.442 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -27.589 tors. eta vs tors. theta energy: -50.665 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -579.472255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.472255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.680136 (E_RNA) where: Base-Base interactions energy: -424.810 where: short stacking energy: -155.643 Base-Backbone interact. energy: -0.004 local terms energy: -154.866525 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -29.123 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -49.354 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: 4 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -552.612115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.612115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.079014 (E_RNA) where: Base-Base interactions energy: -405.644 where: short stacking energy: -138.715 Base-Backbone interact. energy: 1.044 local terms energy: -148.478949 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -30.176 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -38.106 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: 5, replica: 3 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -541.035597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.035597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.754581 (E_RNA) where: Base-Base interactions energy: -399.610 where: short stacking energy: -147.758 Base-Backbone interact. energy: -0.806 local terms energy: -141.337915 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -25.663 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -38.865 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: 7 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -511.919334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.919334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.460516 (E_RNA) where: Base-Base interactions energy: -380.335 where: short stacking energy: -137.214 Base-Backbone interact. energy: 2.284 local terms energy: -135.742492 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -34.107 Dist. restrs. and SS energy: 1.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -512.386665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.386665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.144919 (E_RNA) where: Base-Base interactions energy: -389.432 where: short stacking energy: -134.109 Base-Backbone interact. energy: 3.138 local terms energy: -126.851111 where: bonds (distance) C4'-P energy: -20.195 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -24.763 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -39.021 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -514.929374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.929374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.624456 (E_RNA) where: Base-Base interactions energy: -398.353 where: short stacking energy: -143.472 Base-Backbone interact. energy: 0.628 local terms energy: -117.899587 where: bonds (distance) C4'-P energy: -19.246 bonds (distance) P-C4' energy: -14.875 flat angles C4'-P-C4' energy: -24.115 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -38.195 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -504.772274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.772274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.976959 (E_RNA) where: Base-Base interactions energy: -377.827 where: short stacking energy: -137.119 Base-Backbone interact. energy: 3.644 local terms energy: -134.794786 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -36.978 Dist. restrs. and SS energy: 4.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -482.818947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.818947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.252738 (E_RNA) where: Base-Base interactions energy: -356.039 where: short stacking energy: -130.584 Base-Backbone interact. energy: 0.156 local terms energy: -128.370511 where: bonds (distance) C4'-P energy: -19.874 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -19.466 tors. eta vs tors. theta energy: -36.689 Dist. restrs. and SS energy: 1.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -604.442227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.442227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.608510 (E_RNA) where: Base-Base interactions energy: -430.552 where: short stacking energy: -165.635 Base-Backbone interact. energy: -0.003 local terms energy: -174.053586 where: bonds (distance) C4'-P energy: -29.387 bonds (distance) P-C4' energy: -32.148 flat angles C4'-P-C4' energy: -34.218 flat angles P-C4'-P energy: -27.162 tors. eta vs tors. theta energy: -51.139 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: 10 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -597.891500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.891500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.203525 (E_RNA) where: Base-Base interactions energy: -429.975 where: short stacking energy: -166.221 Base-Backbone interact. energy: -0.330 local terms energy: -168.515741 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -35.034 flat angles C4'-P-C4' energy: -36.375 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -50.779 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -582.697115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.697115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.004586 (E_RNA) where: Base-Base interactions energy: -428.612 where: short stacking energy: -155.588 Base-Backbone interact. energy: -0.043 local terms energy: -154.349214 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -20.397 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -25.245 tors. eta vs tors. theta energy: -50.235 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: 3 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -558.366358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.366358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.634506 (E_RNA) where: Base-Base interactions energy: -406.358 where: short stacking energy: -148.548 Base-Backbone interact. energy: -0.448 local terms energy: -151.828218 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -27.583 tors. eta vs tors. theta energy: -38.886 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: 435 Temperature: 1.100000 Total energy: -535.290828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.290828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.743438 (E_RNA) where: Base-Base interactions energy: -390.746 where: short stacking energy: -139.169 Base-Backbone interact. energy: -1.174 local terms energy: -143.824200 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -36.124 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -523.637232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.637232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.093259 (E_RNA) where: Base-Base interactions energy: -385.018 where: short stacking energy: -137.986 Base-Backbone interact. energy: -0.118 local terms energy: -138.957143 where: bonds (distance) C4'-P energy: -28.716 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -18.404 tors. eta vs tors. theta energy: -36.232 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -501.098708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.098708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.871281 (E_RNA) where: Base-Base interactions energy: -371.950 where: short stacking energy: -131.259 Base-Backbone interact. energy: 1.289 local terms energy: -131.605368 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -34.605 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -502.765503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.765503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.237211 (E_RNA) where: Base-Base interactions energy: -375.574 where: short stacking energy: -132.694 Base-Backbone interact. energy: -0.176 local terms energy: -128.486877 where: bonds (distance) C4'-P energy: -14.399 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -28.901 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -36.287 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: 6 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -499.802175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.802175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.458434 (E_RNA) where: Base-Base interactions energy: -383.384 where: short stacking energy: -131.941 Base-Backbone interact. energy: -0.387 local terms energy: -119.687389 where: bonds (distance) C4'-P energy: -14.088 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -16.681 tors. eta vs tors. theta energy: -38.618 Dist. restrs. and SS energy: 3.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -480.305496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.305496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.245217 (E_RNA) where: Base-Base interactions energy: -367.630 where: short stacking energy: -136.285 Base-Backbone interact. energy: 1.769 local terms energy: -117.994277 where: bonds (distance) C4'-P energy: -7.265 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -14.668 tors. eta vs tors. theta energy: -39.344 Dist. restrs. and SS energy: 2.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -607.253182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.253182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.500722 (E_RNA) where: Base-Base interactions energy: -438.908 where: short stacking energy: -169.514 Base-Backbone interact. energy: -0.165 local terms energy: -168.427254 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -33.918 flat angles C4'-P-C4' energy: -35.171 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -50.977 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: 10 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -598.460487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.460487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.681820 (E_RNA) where: Base-Base interactions energy: -429.094 where: short stacking energy: -168.025 Base-Backbone interact. energy: -0.001 local terms energy: -169.587424 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -35.676 flat angles P-C4'-P energy: -26.621 tors. eta vs tors. theta energy: -51.623 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: 2 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -589.208017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.208017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.615472 (E_RNA) where: Base-Base interactions energy: -426.998 where: short stacking energy: -159.885 Base-Backbone interact. energy: -0.047 local terms energy: -162.571178 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -31.468 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -25.780 tors. eta vs tors. theta energy: -50.652 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -566.984859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.984859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.401632 (E_RNA) where: Base-Base interactions energy: -426.761 where: short stacking energy: -154.808 Base-Backbone interact. energy: 6.677 local terms energy: -147.317463 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -40.492 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: 4 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -550.191239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.191239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.822790 (E_RNA) where: Base-Base interactions energy: -412.530 where: short stacking energy: -145.936 Base-Backbone interact. energy: 0.302 local terms energy: -138.595145 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -23.329 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -40.054 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: 6, replica: 9 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -519.863004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.863004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.965269 (E_RNA) where: Base-Base interactions energy: -372.212 where: short stacking energy: -134.775 Base-Backbone interact. energy: 0.810 local terms energy: -149.563473 where: bonds (distance) C4'-P energy: -29.292 bonds (distance) P-C4' energy: -31.774 flat angles C4'-P-C4' energy: -25.734 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -42.924 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -527.323877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.323877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.563883 (E_RNA) where: Base-Base interactions energy: -390.272 where: short stacking energy: -140.493 Base-Backbone interact. energy: -0.903 local terms energy: -136.388563 where: bonds (distance) C4'-P energy: -22.242 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -37.186 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: 8, replica: 7 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -496.145937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.145937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.743376 (E_RNA) where: Base-Base interactions energy: -376.665 where: short stacking energy: -131.380 Base-Backbone interact. energy: -0.452 local terms energy: -119.626398 where: bonds (distance) C4'-P energy: -19.234 bonds (distance) P-C4' energy: -20.599 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -14.189 tors. eta vs tors. theta energy: -35.710 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: 9, replica: 6 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -532.768474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.768474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.602291 (E_RNA) where: Base-Base interactions energy: -398.221 where: short stacking energy: -145.831 Base-Backbone interact. energy: 1.053 local terms energy: -136.434725 where: bonds (distance) C4'-P energy: -20.904 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -28.511 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -41.043 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: 10, replica: 5 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -486.229885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.229885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.108594 (E_RNA) where: Base-Base interactions energy: -365.732 where: short stacking energy: -135.210 Base-Backbone interact. energy: 1.317 local terms energy: -123.693368 where: bonds (distance) C4'-P energy: -15.127 bonds (distance) P-C4' energy: -18.563 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -41.519 Dist. restrs. and SS energy: 1.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -603.794897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.794897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.234502 (E_RNA) where: Base-Base interactions energy: -438.627 where: short stacking energy: -168.072 Base-Backbone interact. energy: -0.004 local terms energy: -165.603437 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -35.835 flat angles P-C4'-P energy: -24.770 tors. eta vs tors. theta energy: -51.120 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -592.723812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.723812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.234280 (E_RNA) where: Base-Base interactions energy: -430.093 where: short stacking energy: -161.845 Base-Backbone interact. energy: -0.358 local terms energy: -162.784162 where: bonds (distance) C4'-P energy: -21.807 bonds (distance) P-C4' energy: -34.110 flat angles C4'-P-C4' energy: -33.043 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -50.686 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: 2 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -583.549232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.549232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.163816 (E_RNA) where: Base-Base interactions energy: -423.074 where: short stacking energy: -162.920 Base-Backbone interact. energy: -0.004 local terms energy: -161.085881 where: bonds (distance) C4'-P energy: -33.037 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -48.348 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -550.250690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.250690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.908822 (E_RNA) where: Base-Base interactions energy: -412.981 where: short stacking energy: -146.204 Base-Backbone interact. energy: 0.181 local terms energy: -138.107845 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -39.471 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -534.303352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.303352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.210714 (E_RNA) where: Base-Base interactions energy: -395.580 where: short stacking energy: -143.140 Base-Backbone interact. energy: -1.516 local terms energy: -140.115506 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -38.703 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: 6, replica: 1 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -534.136136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.136136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.436807 (E_RNA) where: Base-Base interactions energy: -392.622 where: short stacking energy: -143.865 Base-Backbone interact. energy: 0.974 local terms energy: -146.789208 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -40.957 Dist. restrs. and SS energy: 4.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -511.982146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.982146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.126983 (E_RNA) where: Base-Base interactions energy: -380.483 where: short stacking energy: -134.264 Base-Backbone interact. energy: -0.802 local terms energy: -131.842095 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -20.328 flat angles C4'-P-C4' energy: -28.485 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -40.121 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -512.367180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.367180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.907654 (E_RNA) where: Base-Base interactions energy: -390.208 where: short stacking energy: -139.187 Base-Backbone interact. energy: 0.387 local terms energy: -123.086807 where: bonds (distance) C4'-P energy: -19.496 bonds (distance) P-C4' energy: -20.669 flat angles C4'-P-C4' energy: -25.679 flat angles P-C4'-P energy: -18.264 tors. eta vs tors. theta energy: -38.978 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -468.892864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.892864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.826911 (E_RNA) where: Base-Base interactions energy: -348.933 where: short stacking energy: -124.105 Base-Backbone interact. energy: 3.549 local terms energy: -126.442807 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -20.704 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -17.171 tors. eta vs tors. theta energy: -35.308 Dist. restrs. and SS energy: 2.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -480.149314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.149314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.164390 (E_RNA) where: Base-Base interactions energy: -347.356 where: short stacking energy: -123.556 Base-Backbone interact. energy: 0.404 local terms energy: -135.211898 where: bonds (distance) C4'-P energy: -28.339 bonds (distance) P-C4' energy: -23.059 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -32.061 Dist. restrs. and SS energy: 2.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -594.029503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.029503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.702778 (E_RNA) where: Base-Base interactions energy: -433.725 where: short stacking energy: -163.908 Base-Backbone interact. energy: -0.129 local terms energy: -162.230682 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -33.435 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -51.817 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.382 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -595.460649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.460649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.522831 (E_RNA) where: Base-Base interactions energy: -431.229 where: short stacking energy: -161.159 Base-Backbone interact. energy: -0.239 local terms energy: -164.054872 where: bonds (distance) C4'-P energy: -27.508 bonds (distance) P-C4' energy: -31.862 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -51.000 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -580.043500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.043500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.339928 (E_RNA) where: Base-Base interactions energy: -421.476 where: short stacking energy: -154.561 Base-Backbone interact. energy: -0.003 local terms energy: -158.860753 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -28.289 tors. eta vs tors. theta energy: -51.968 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -557.178586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.178586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.748259 (E_RNA) where: Base-Base interactions energy: -414.715 where: short stacking energy: -155.984 Base-Backbone interact. energy: 0.126 local terms energy: -143.158639 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -29.055 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -39.452 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: 5, replica: 4 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -533.986348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.986348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.947739 (E_RNA) where: Base-Base interactions energy: -392.924 where: short stacking energy: -142.296 Base-Backbone interact. energy: 2.579 local terms energy: -144.602551 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -32.598 flat angles C4'-P-C4' energy: -24.959 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -39.452 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: 6, replica: 1 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -538.036821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.036821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.393316 (E_RNA) where: Base-Base interactions energy: -403.147 where: short stacking energy: -142.505 Base-Backbone interact. energy: 6.205 local terms energy: -142.451279 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -23.425 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -39.561 Dist. restrs. and SS energy: 1.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -522.826704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.826704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.378181 (E_RNA) where: Base-Base interactions energy: -392.016 where: short stacking energy: -136.689 Base-Backbone interact. energy: -0.281 local terms energy: -132.080977 where: bonds (distance) C4'-P energy: -31.931 bonds (distance) P-C4' energy: -21.089 flat angles C4'-P-C4' energy: -24.654 flat angles P-C4'-P energy: -16.693 tors. eta vs tors. theta energy: -37.714 Dist. restrs. and SS energy: 1.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -482.135843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.135843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.975504 (E_RNA) where: Base-Base interactions energy: -361.223 where: short stacking energy: -139.715 Base-Backbone interact. energy: 1.793 local terms energy: -127.546098 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -17.094 flat angles C4'-P-C4' energy: -27.182 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -36.712 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: 9, replica: 5 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -489.397217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.397217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.895927 (E_RNA) where: Base-Base interactions energy: -358.919 where: short stacking energy: -130.842 Base-Backbone interact. energy: 0.040 local terms energy: -133.016274 where: bonds (distance) C4'-P energy: -18.442 bonds (distance) P-C4' energy: -19.717 flat angles C4'-P-C4' energy: -32.790 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -39.226 Dist. restrs. and SS energy: 2.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -482.443477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.443477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.255040 (E_RNA) where: Base-Base interactions energy: -362.798 where: short stacking energy: -126.902 Base-Backbone interact. energy: -0.359 local terms energy: -123.097244 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -16.052 tors. eta vs tors. theta energy: -34.932 Dist. restrs. and SS energy: 3.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -600.808460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.808460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.856794 (E_RNA) where: Base-Base interactions energy: -434.640 where: short stacking energy: -158.371 Base-Backbone interact. energy: -0.001 local terms energy: -166.986266 where: bonds (distance) C4'-P energy: -28.364 bonds (distance) P-C4' energy: -31.243 flat angles C4'-P-C4' energy: -28.326 flat angles P-C4'-P energy: -26.462 tors. eta vs tors. theta energy: -52.591 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.770 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -585.992790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.992790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.603510 (E_RNA) where: Base-Base interactions energy: -427.134 where: short stacking energy: -162.137 Base-Backbone interact. energy: -0.296 local terms energy: -159.173563 where: bonds (distance) C4'-P energy: -22.933 bonds (distance) P-C4' energy: -32.610 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -51.612 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -582.224618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.224618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.557496 (E_RNA) where: Base-Base interactions energy: -419.942 where: short stacking energy: -155.676 Base-Backbone interact. energy: -0.008 local terms energy: -163.225026 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -33.667 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -47.761 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.618 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -566.831209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.831209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.299589 (E_RNA) where: Base-Base interactions energy: -417.429 where: short stacking energy: -153.763 Base-Backbone interact. energy: -0.636 local terms energy: -149.234374 where: bonds (distance) C4'-P energy: -21.724 bonds (distance) P-C4' energy: -31.207 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -42.979 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: 439 Temperature: 1.100000 Total energy: -526.538831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.538831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.514436 (E_RNA) where: Base-Base interactions energy: -392.270 where: short stacking energy: -143.380 Base-Backbone interact. energy: 0.649 local terms energy: -135.894154 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -28.029 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -38.071 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: 6, replica: 6 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -536.311756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.311756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.795179 (E_RNA) where: Base-Base interactions energy: -392.600 where: short stacking energy: -138.421 Base-Backbone interact. energy: -0.283 local terms energy: -143.912374 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -29.817 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -36.405 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -520.185290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.185290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.799080 (E_RNA) where: Base-Base interactions energy: -383.456 where: short stacking energy: -138.639 Base-Backbone interact. energy: 2.319 local terms energy: -140.662345 where: bonds (distance) C4'-P energy: -28.410 bonds (distance) P-C4' energy: -20.509 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -42.979 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: 8, replica: 5 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -492.845428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.845428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.438806 (E_RNA) where: Base-Base interactions energy: -359.797 where: short stacking energy: -126.426 Base-Backbone interact. energy: -0.033 local terms energy: -134.608732 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -34.707 Dist. restrs. and SS energy: 1.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -474.820293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.820293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.236812 (E_RNA) where: Base-Base interactions energy: -358.620 where: short stacking energy: -121.623 Base-Backbone interact. energy: -0.229 local terms energy: -117.387218 where: bonds (distance) C4'-P energy: -22.279 bonds (distance) P-C4' energy: -20.261 flat angles C4'-P-C4' energy: -21.541 flat angles P-C4'-P energy: -17.856 tors. eta vs tors. theta energy: -35.451 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: 10, replica: 7 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -465.879719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.879719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.275546 (E_RNA) where: Base-Base interactions energy: -348.234 where: short stacking energy: -121.668 Base-Backbone interact. energy: -0.541 local terms energy: -119.636655 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -23.209 flat angles C4'-P-C4' energy: -22.617 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -33.475 Dist. restrs. and SS energy: 2.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -601.731524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.731524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.862350 (E_RNA) where: Base-Base interactions energy: -441.504 where: short stacking energy: -168.232 Base-Backbone interact. energy: -0.000 local terms energy: -160.358256 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -29.640 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -49.936 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -598.755891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.755891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.070419 (E_RNA) where: Base-Base interactions energy: -432.543 where: short stacking energy: -163.631 Base-Backbone interact. energy: -0.000 local terms energy: -166.527160 where: bonds (distance) C4'-P energy: -29.479 bonds (distance) P-C4' energy: -29.728 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -50.246 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -587.937108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.937108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.686708 (E_RNA) where: Base-Base interactions energy: -420.423 where: short stacking energy: -157.935 Base-Backbone interact. energy: -0.001 local terms energy: -168.262885 where: bonds (distance) C4'-P energy: -30.896 bonds (distance) P-C4' energy: -28.728 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -26.097 tors. eta vs tors. theta energy: -51.278 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: 4, replica: 3 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -553.536047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.536047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.926955 (E_RNA) where: Base-Base interactions energy: -407.394 where: short stacking energy: -153.090 Base-Backbone interact. energy: -0.361 local terms energy: -148.171401 where: bonds (distance) C4'-P energy: -26.109 bonds (distance) P-C4' energy: -28.783 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -39.856 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: 5, replica: 6 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -539.988624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.988624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.797159 (E_RNA) where: Base-Base interactions energy: -403.816 where: short stacking energy: -143.097 Base-Backbone interact. energy: -0.431 local terms energy: -136.550455 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -27.008 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -40.386 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -515.900125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.900125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.186943 (E_RNA) where: Base-Base interactions energy: -382.987 where: short stacking energy: -143.903 Base-Backbone interact. energy: -0.194 local terms energy: -137.005799 where: bonds (distance) C4'-P energy: -19.238 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -40.977 Dist. restrs. and SS energy: 4.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -515.157750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.157750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.021111 (E_RNA) where: Base-Base interactions energy: -382.977 where: short stacking energy: -140.094 Base-Backbone interact. energy: -0.676 local terms energy: -133.416471 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -23.283 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -38.639 Dist. restrs. and SS energy: 1.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -524.144945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.144945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.794821 (E_RNA) where: Base-Base interactions energy: -397.206 where: short stacking energy: -137.640 Base-Backbone interact. energy: 0.058 local terms energy: -127.646851 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -24.150 flat angles C4'-P-C4' energy: -26.064 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -38.475 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -497.731782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.731782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.478070 (E_RNA) where: Base-Base interactions energy: -394.872 where: short stacking energy: -139.596 Base-Backbone interact. energy: -0.610 local terms energy: -103.137651 where: bonds (distance) C4'-P energy: -9.700 bonds (distance) P-C4' energy: -14.653 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -15.312 tors. eta vs tors. theta energy: -36.607 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -455.461068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.461068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.804453 (E_RNA) where: Base-Base interactions energy: -337.474 where: short stacking energy: -121.444 Base-Backbone interact. energy: -0.687 local terms energy: -120.286788 where: bonds (distance) C4'-P energy: -18.129 bonds (distance) P-C4' energy: -19.466 flat angles C4'-P-C4' energy: -23.993 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -34.718 Dist. restrs. and SS energy: 2.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.643 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -590.886919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.886919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.296997 (E_RNA) where: Base-Base interactions energy: -430.171 where: short stacking energy: -160.249 Base-Backbone interact. energy: -0.161 local terms energy: -160.965918 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -32.807 flat angles P-C4'-P energy: -28.132 tors. eta vs tors. theta energy: -48.070 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -591.699333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.699333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.851027 (E_RNA) where: Base-Base interactions energy: -429.274 where: short stacking energy: -160.121 Base-Backbone interact. energy: -0.178 local terms energy: -162.398550 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -29.501 flat angles C4'-P-C4' energy: -34.424 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -51.360 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -587.684812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.684812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.923804 (E_RNA) where: Base-Base interactions energy: -427.051 where: short stacking energy: -160.748 Base-Backbone interact. energy: -0.003 local terms energy: -160.870115 where: bonds (distance) C4'-P energy: -29.918 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -53.840 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -557.447082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.447082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.952689 (E_RNA) where: Base-Base interactions energy: -416.647 where: short stacking energy: -148.855 Base-Backbone interact. energy: -0.913 local terms energy: -140.392867 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -38.470 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -552.278267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.278267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.683415 (E_RNA) where: Base-Base interactions energy: -408.944 where: short stacking energy: -143.663 Base-Backbone interact. energy: -0.065 local terms energy: -143.674258 where: bonds (distance) C4'-P energy: -20.661 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -26.482 tors. eta vs tors. theta energy: -37.409 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: 5 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -508.115806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.115806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.954454 (E_RNA) where: Base-Base interactions energy: -378.538 where: short stacking energy: -138.374 Base-Backbone interact. energy: 6.122 local terms energy: -139.537886 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -36.691 Dist. restrs. and SS energy: 3.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -520.091498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.091498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.100807 (E_RNA) where: Base-Base interactions energy: -395.279 where: short stacking energy: -142.061 Base-Backbone interact. energy: 3.582 local terms energy: -129.403053 where: bonds (distance) C4'-P energy: -24.664 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -23.793 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -39.332 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -506.318025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.318025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.695918 (E_RNA) where: Base-Base interactions energy: -381.400 where: short stacking energy: -130.211 Base-Backbone interact. energy: -0.469 local terms energy: -124.827552 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -15.725 tors. eta vs tors. theta energy: -38.974 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: 9, replica: 1 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -502.361561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.361561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.948136 (E_RNA) where: Base-Base interactions energy: -373.091 where: short stacking energy: -135.440 Base-Backbone interact. energy: 0.176 local terms energy: -131.032947 where: bonds (distance) C4'-P energy: -31.443 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -21.563 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -35.729 Dist. restrs. and SS energy: 1.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -448.731746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.731746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.873714 (E_RNA) where: Base-Base interactions energy: -339.099 where: short stacking energy: -118.174 Base-Backbone interact. energy: 3.263 local terms energy: -118.037237 where: bonds (distance) C4'-P energy: -16.524 bonds (distance) P-C4' energy: -22.710 flat angles C4'-P-C4' energy: -24.386 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -32.960 Dist. restrs. and SS energy: 5.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -598.247271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.247271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.849928 (E_RNA) where: Base-Base interactions energy: -435.896 where: short stacking energy: -163.649 Base-Backbone interact. energy: -0.000 local terms energy: -162.953128 where: bonds (distance) C4'-P energy: -32.349 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -51.231 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -594.292711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.292711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.592146 (E_RNA) where: Base-Base interactions energy: -422.059 where: short stacking energy: -160.237 Base-Backbone interact. energy: -0.634 local terms energy: -171.899418 where: bonds (distance) C4'-P energy: -32.603 bonds (distance) P-C4' energy: -31.024 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -51.055 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: 2 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -589.194502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.194502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.454251 (E_RNA) where: Base-Base interactions energy: -425.674 where: short stacking energy: -155.727 Base-Backbone interact. energy: -0.008 local terms energy: -163.810067 where: bonds (distance) C4'-P energy: -27.181 bonds (distance) P-C4' energy: -31.749 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -50.144 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -542.652664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.652664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.271534 (E_RNA) where: Base-Base interactions energy: -398.831 where: short stacking energy: -140.273 Base-Backbone interact. energy: 1.214 local terms energy: -146.653984 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -39.530 Dist. restrs. and SS energy: 1.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -549.100324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.100324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.439926 (E_RNA) where: Base-Base interactions energy: -413.987 where: short stacking energy: -149.319 Base-Backbone interact. energy: -0.302 local terms energy: -135.151056 where: bonds (distance) C4'-P energy: -20.886 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -35.800 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -522.748407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.748407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.263475 (E_RNA) where: Base-Base interactions energy: -387.323 where: short stacking energy: -136.954 Base-Backbone interact. energy: -0.358 local terms energy: -135.582120 where: bonds (distance) C4'-P energy: -19.147 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -39.463 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -512.282580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.282580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.862876 (E_RNA) where: Base-Base interactions energy: -383.023 where: short stacking energy: -136.125 Base-Backbone interact. energy: 3.896 local terms energy: -133.736063 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -24.794 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -39.004 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: 7 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -499.774415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.774415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.307522 (E_RNA) where: Base-Base interactions energy: -370.394 where: short stacking energy: -126.963 Base-Backbone interact. energy: -0.447 local terms energy: -131.465959 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -22.298 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -36.935 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: 9, replica: 1 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -491.486623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.486623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.174647 (E_RNA) where: Base-Base interactions energy: -360.211 where: short stacking energy: -132.405 Base-Backbone interact. energy: -1.286 local terms energy: -132.677670 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -12.417 tors. eta vs tors. theta energy: -37.102 Dist. restrs. and SS energy: 2.688 (S_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: 442 Temperature: 1.350000 Total energy: -455.770193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.770193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.887313 (E_RNA) where: Base-Base interactions energy: -332.061 where: short stacking energy: -115.489 Base-Backbone interact. energy: 0.981 local terms energy: -126.807515 where: bonds (distance) C4'-P energy: -23.434 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -12.204 tors. eta vs tors. theta energy: -34.453 Dist. restrs. and SS energy: 2.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -610.054478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.054478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.210197 (E_RNA) where: Base-Base interactions energy: -438.871 where: short stacking energy: -166.055 Base-Backbone interact. energy: -0.000 local terms energy: -171.339094 where: bonds (distance) C4'-P energy: -29.882 bonds (distance) P-C4' energy: -33.036 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -28.261 tors. eta vs tors. theta energy: -49.181 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -588.335138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.335138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.589330 (E_RNA) where: Base-Base interactions energy: -433.334 where: short stacking energy: -163.733 Base-Backbone interact. energy: -0.042 local terms energy: -156.448926 where: bonds (distance) C4'-P energy: -23.289 bonds (distance) P-C4' energy: -28.989 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -50.435 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.235 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -577.489952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.489952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.828210 (E_RNA) where: Base-Base interactions energy: -429.165 where: short stacking energy: -157.283 Base-Backbone interact. energy: -0.290 local terms energy: -148.372878 where: bonds (distance) C4'-P energy: -30.619 bonds (distance) P-C4' energy: -13.755 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -49.654 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -550.977935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.977935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.441979 (E_RNA) where: Base-Base interactions energy: -415.589 where: short stacking energy: -151.188 Base-Backbone interact. energy: 2.356 local terms energy: -138.208700 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -28.498 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -38.374 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -548.218988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.218988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.937581 (E_RNA) where: Base-Base interactions energy: -409.814 where: short stacking energy: -143.786 Base-Backbone interact. energy: 0.266 local terms energy: -139.389574 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -39.835 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: 5 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -519.984296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.984296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.747825 (E_RNA) where: Base-Base interactions energy: -385.618 where: short stacking energy: -142.032 Base-Backbone interact. energy: 1.295 local terms energy: -136.425338 where: bonds (distance) C4'-P energy: -17.312 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -39.328 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -520.235227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.235227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.865553 (E_RNA) where: Base-Base interactions energy: -385.217 where: short stacking energy: -139.598 Base-Backbone interact. energy: -0.738 local terms energy: -135.910690 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -20.980 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -40.327 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -511.066826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.066826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.517611 (E_RNA) where: Base-Base interactions energy: -384.756 where: short stacking energy: -135.299 Base-Backbone interact. energy: 0.950 local terms energy: -128.712228 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -22.637 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -35.848 Dist. restrs. and SS energy: 1.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -501.168537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.168537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.441349 (E_RNA) where: Base-Base interactions energy: -366.812 where: short stacking energy: -137.091 Base-Backbone interact. energy: 2.558 local terms energy: -139.187474 where: bonds (distance) C4'-P energy: -25.281 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -36.082 Dist. restrs. and SS energy: 2.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -485.350708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.350708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.745222 (E_RNA) where: Base-Base interactions energy: -362.843 where: short stacking energy: -129.132 Base-Backbone interact. energy: 0.886 local terms energy: -129.787486 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -14.964 tors. eta vs tors. theta energy: -36.741 Dist. restrs. and SS energy: 6.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -605.009950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.009950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.135286 (E_RNA) where: Base-Base interactions energy: -435.680 where: short stacking energy: -162.782 Base-Backbone interact. energy: -0.041 local terms energy: -169.490338 where: bonds (distance) C4'-P energy: -32.071 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -51.726 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -582.860351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.860351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.264044 (E_RNA) where: Base-Base interactions energy: -428.186 where: short stacking energy: -159.232 Base-Backbone interact. energy: -0.126 local terms energy: -154.951731 where: bonds (distance) C4'-P energy: -28.627 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -47.975 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -548.305383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.305383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.824160 (E_RNA) where: Base-Base interactions energy: -406.678 where: short stacking energy: -149.788 Base-Backbone interact. energy: -0.895 local terms energy: -142.250728 where: bonds (distance) C4'-P energy: -19.897 bonds (distance) P-C4' energy: -30.772 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -38.828 Dist. restrs. and SS energy: 1.519 (S_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: 444 Temperature: 1.050000 Total energy: -578.504742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.504742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.057631 (E_RNA) where: Base-Base interactions energy: -413.863 where: short stacking energy: -163.651 Base-Backbone interact. energy: -0.005 local terms energy: -165.190168 where: bonds (distance) C4'-P energy: -27.144 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -52.013 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: 5 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -536.868282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.868282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.000570 (E_RNA) where: Base-Base interactions energy: -403.855 where: short stacking energy: -144.567 Base-Backbone interact. energy: 1.422 local terms energy: -135.568197 where: bonds (distance) C4'-P energy: -19.684 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -35.276 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -547.058246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.058246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.233014 (E_RNA) where: Base-Base interactions energy: -409.306 where: short stacking energy: -153.353 Base-Backbone interact. energy: 1.915 local terms energy: -140.842711 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -40.806 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -524.561372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.561372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.182916 (E_RNA) where: Base-Base interactions energy: -407.418 where: short stacking energy: -148.002 Base-Backbone interact. energy: 0.265 local terms energy: -118.029774 where: bonds (distance) C4'-P energy: -18.427 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -26.202 flat angles P-C4'-P energy: -15.508 tors. eta vs tors. theta energy: -38.587 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -512.074577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.074577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.425797 (E_RNA) where: Base-Base interactions energy: -378.951 where: short stacking energy: -135.326 Base-Backbone interact. energy: 4.152 local terms energy: -140.626170 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: -38.945 Dist. restrs. and SS energy: 3.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -505.708744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.708744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.519928 (E_RNA) where: Base-Base interactions energy: -379.304 where: short stacking energy: -135.537 Base-Backbone interact. energy: -0.067 local terms energy: -128.148723 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -38.436 Dist. restrs. and SS energy: 1.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -489.898644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.898644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.134767 (E_RNA) where: Base-Base interactions energy: -359.249 where: short stacking energy: -127.324 Base-Backbone interact. energy: -0.815 local terms energy: -131.071504 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -27.043 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -40.095 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: 1, replica: 8 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -596.613716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.613716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.821768 (E_RNA) where: Base-Base interactions energy: -441.514 where: short stacking energy: -168.777 Base-Backbone interact. energy: -0.002 local terms energy: -155.306268 where: bonds (distance) C4'-P energy: -22.064 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -50.443 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: 2 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -596.826358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.826358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.203655 (E_RNA) where: Base-Base interactions energy: -434.829 where: short stacking energy: -166.133 Base-Backbone interact. energy: -0.008 local terms energy: -163.585007 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -30.009 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -48.797 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.218 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -559.034128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.034128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.541166 (E_RNA) where: Base-Base interactions energy: -415.225 where: short stacking energy: -151.742 Base-Backbone interact. energy: -1.200 local terms energy: -143.116593 where: bonds (distance) C4'-P energy: -17.135 bonds (distance) P-C4' energy: -33.402 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -41.349 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -582.594418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.594418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.779528 (E_RNA) where: Base-Base interactions energy: -417.734 where: short stacking energy: -154.789 Base-Backbone interact. energy: -0.280 local terms energy: -164.765062 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -32.961 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -50.211 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: 5 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -525.217123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.217123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.911421 (E_RNA) where: Base-Base interactions energy: -383.124 where: short stacking energy: -135.425 Base-Backbone interact. energy: -0.006 local terms energy: -144.964316 where: bonds (distance) C4'-P energy: -29.154 bonds (distance) P-C4' energy: -23.900 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -40.119 Dist. restrs. and SS energy: 2.694 (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: 1 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -541.820785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.820785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.366660 (E_RNA) where: Base-Base interactions energy: -400.523 where: short stacking energy: -139.543 Base-Backbone interact. energy: -0.380 local terms energy: -141.464339 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -37.180 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -533.327462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.327462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.799163 (E_RNA) where: Base-Base interactions energy: -398.615 where: short stacking energy: -143.371 Base-Backbone interact. energy: -1.163 local terms energy: -134.021984 where: bonds (distance) C4'-P energy: -25.964 bonds (distance) P-C4' energy: -20.303 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -39.174 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: 8, replica: 9 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -505.594938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.594938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.043561 (E_RNA) where: Base-Base interactions energy: -380.474 where: short stacking energy: -140.866 Base-Backbone interact. energy: -1.108 local terms energy: -125.461891 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -16.184 flat angles C4'-P-C4' energy: -26.004 flat angles P-C4'-P energy: -17.588 tors. eta vs tors. theta energy: -40.438 Dist. restrs. and SS energy: 1.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -485.218630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.218630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.910788 (E_RNA) where: Base-Base interactions energy: -372.243 where: short stacking energy: -135.809 Base-Backbone interact. energy: -0.775 local terms energy: -114.892919 where: bonds (distance) C4'-P energy: -11.277 bonds (distance) P-C4' energy: -16.900 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: -40.353 Dist. restrs. and SS energy: 2.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -485.469928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.469928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.227751 (E_RNA) where: Base-Base interactions energy: -363.143 where: short stacking energy: -131.972 Base-Backbone interact. energy: -0.165 local terms energy: -123.919259 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -18.099 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -35.402 Dist. restrs. and SS energy: 1.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -600.626977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.626977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.854943 (E_RNA) where: Base-Base interactions energy: -439.187 where: short stacking energy: -166.575 Base-Backbone interact. energy: -0.002 local terms energy: -162.636571 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -31.637 flat angles C4'-P-C4' energy: -34.970 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -50.759 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.971 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -598.392524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.392524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.144023 (E_RNA) where: Base-Base interactions energy: -432.157 where: short stacking energy: -159.952 Base-Backbone interact. energy: -0.005 local terms energy: -166.982278 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -29.211 flat angles C4'-P-C4' energy: -35.486 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -51.737 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: 3, replica: 10 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -592.428007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.428007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.538990 (E_RNA) where: Base-Base interactions energy: -436.186 where: short stacking energy: -165.967 Base-Backbone interact. energy: -0.004 local terms energy: -156.349233 where: bonds (distance) C4'-P energy: -28.734 bonds (distance) P-C4' energy: -20.321 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -25.559 tors. eta vs tors. theta energy: -50.800 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -552.479388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.479388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.802627 (E_RNA) where: Base-Base interactions energy: -410.815 where: short stacking energy: -148.671 Base-Backbone interact. energy: 2.197 local terms energy: -144.184623 where: bonds (distance) C4'-P energy: -28.552 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -25.796 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -38.213 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: 1 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -543.773428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.773428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.628875 (E_RNA) where: Base-Base interactions energy: -405.871 where: short stacking energy: -146.825 Base-Backbone interact. energy: 1.802 local terms energy: -141.560062 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -38.846 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: 6, replica: 5 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -518.945666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.945666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.095555 (E_RNA) where: Base-Base interactions energy: -387.339 where: short stacking energy: -141.879 Base-Backbone interact. energy: -0.015 local terms energy: -132.742258 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -21.530 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -35.526 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -516.192860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.192860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.426702 (E_RNA) where: Base-Base interactions energy: -375.169 where: short stacking energy: -130.436 Base-Backbone interact. energy: -0.595 local terms energy: -143.662529 where: bonds (distance) C4'-P energy: -29.985 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -36.966 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: 8, replica: 6 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -522.368316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.368316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.734012 (E_RNA) where: Base-Base interactions energy: -398.668 where: short stacking energy: -137.777 Base-Backbone interact. energy: 0.511 local terms energy: -124.577759 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -20.992 flat angles C4'-P-C4' energy: -26.549 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -37.233 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: 9, replica: 4 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -519.387933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.387933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.172317 (E_RNA) where: Base-Base interactions energy: -388.080 where: short stacking energy: -140.773 Base-Backbone interact. energy: 0.947 local terms energy: -134.038763 where: bonds (distance) C4'-P energy: -14.724 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -33.239 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -39.597 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: 7 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -510.460529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.460529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.047069 (E_RNA) where: Base-Base interactions energy: -389.665 where: short stacking energy: -140.422 Base-Backbone interact. energy: -0.303 local terms energy: -122.079059 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -17.413 flat angles C4'-P-C4' energy: -26.124 flat angles P-C4'-P energy: -18.805 tors. eta vs tors. theta energy: -36.033 Dist. restrs. and SS energy: 1.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -598.007995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.007995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.389374 (E_RNA) where: Base-Base interactions energy: -425.021 where: short stacking energy: -163.266 Base-Backbone interact. energy: -0.010 local terms energy: -173.681085 where: bonds (distance) C4'-P energy: -31.559 bonds (distance) P-C4' energy: -30.348 flat angles C4'-P-C4' energy: -34.304 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -52.932 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -591.317822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.317822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.396389 (E_RNA) where: Base-Base interactions energy: -434.204 where: short stacking energy: -165.912 Base-Backbone interact. energy: -0.003 local terms energy: -157.189617 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -26.647 tors. eta vs tors. theta energy: -48.458 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -593.080150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.080150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.243078 (E_RNA) where: Base-Base interactions energy: -427.431 where: short stacking energy: -164.649 Base-Backbone interact. energy: -0.007 local terms energy: -165.805802 where: bonds (distance) C4'-P energy: -28.717 bonds (distance) P-C4' energy: -29.242 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -52.115 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: 1 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -544.153077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.153077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.628871 (E_RNA) where: Base-Base interactions energy: -400.854 where: short stacking energy: -140.001 Base-Backbone interact. energy: 3.381 local terms energy: -147.156167 where: bonds (distance) C4'-P energy: -29.986 bonds (distance) P-C4' energy: -26.653 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -39.641 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -536.805374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.805374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.472364 (E_RNA) where: Base-Base interactions energy: -406.619 where: short stacking energy: -149.277 Base-Backbone interact. energy: 5.050 local terms energy: -135.903006 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -38.343 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -516.423153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.423153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.029629 (E_RNA) where: Base-Base interactions energy: -389.974 where: short stacking energy: -136.977 Base-Backbone interact. energy: 0.023 local terms energy: -128.078375 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -23.643 flat angles C4'-P-C4' energy: -24.502 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -35.434 Dist. restrs. and SS energy: 1.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -513.631447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.631447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.443066 (E_RNA) where: Base-Base interactions energy: -372.176 where: short stacking energy: -134.035 Base-Backbone interact. energy: -0.826 local terms energy: -144.441810 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -43.949 Dist. restrs. and SS energy: 3.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -511.062000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.062000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.040291 (E_RNA) where: Base-Base interactions energy: -392.093 where: short stacking energy: -142.005 Base-Backbone interact. energy: -1.969 local terms energy: -118.977648 where: bonds (distance) C4'-P energy: -14.121 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: -36.382 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: 9, replica: 6 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -497.471208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.471208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.594730 (E_RNA) where: Base-Base interactions energy: -371.362 where: short stacking energy: -131.424 Base-Backbone interact. energy: -0.918 local terms energy: -130.314751 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -19.609 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -13.506 tors. eta vs tors. theta energy: -39.646 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: 10, replica: 7 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -483.391705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.391705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.031478 (E_RNA) where: Base-Base interactions energy: -360.500 where: short stacking energy: -125.538 Base-Backbone interact. energy: -0.070 local terms energy: -124.461591 where: bonds (distance) C4'-P energy: -13.833 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -15.969 tors. eta vs tors. theta energy: -38.655 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: 1, replica: 8 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -600.000425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.000425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.216908 (E_RNA) where: Base-Base interactions energy: -438.345 where: short stacking energy: -166.843 Base-Backbone interact. energy: -0.001 local terms energy: -161.871347 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -29.599 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -52.132 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -594.036994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.036994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.265876 (E_RNA) where: Base-Base interactions energy: -435.836 where: short stacking energy: -165.275 Base-Backbone interact. energy: -0.004 local terms energy: -158.538191 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -24.491 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -52.594 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -556.343394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.343394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.812890 (E_RNA) where: Base-Base interactions energy: -406.990 where: short stacking energy: -146.303 Base-Backbone interact. energy: 0.651 local terms energy: -150.474610 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -33.273 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -39.019 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -588.414509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.414509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.811745 (E_RNA) where: Base-Base interactions energy: -417.850 where: short stacking energy: -156.888 Base-Backbone interact. energy: -0.009 local terms energy: -170.953427 where: bonds (distance) C4'-P energy: -34.748 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -25.853 tors. eta vs tors. theta energy: -48.893 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -541.700582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.700582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.554796 (E_RNA) where: Base-Base interactions energy: -405.448 where: short stacking energy: -144.957 Base-Backbone interact. energy: 2.984 local terms energy: -140.091099 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -39.621 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -516.901353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.901353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.331792 (E_RNA) where: Base-Base interactions energy: -383.780 where: short stacking energy: -141.177 Base-Backbone interact. energy: -0.109 local terms energy: -133.442546 where: bonds (distance) C4'-P energy: -17.613 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -26.110 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -42.041 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -515.400814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.400814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.260521 (E_RNA) where: Base-Base interactions energy: -393.488 where: short stacking energy: -144.449 Base-Backbone interact. energy: 0.056 local terms energy: -122.829129 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -24.017 flat angles P-C4'-P energy: -15.826 tors. eta vs tors. theta energy: -34.796 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -499.631848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.631848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.469867 (E_RNA) where: Base-Base interactions energy: -372.609 where: short stacking energy: -133.724 Base-Backbone interact. energy: 1.455 local terms energy: -134.314984 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -22.063 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: -39.457 Dist. restrs. and SS energy: 5.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -497.336594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.336594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.271814 (E_RNA) where: Base-Base interactions energy: -380.354 where: short stacking energy: -128.924 Base-Backbone interact. energy: 2.579 local terms energy: -120.497032 where: bonds (distance) C4'-P energy: -10.180 bonds (distance) P-C4' energy: -20.072 flat angles C4'-P-C4' energy: -25.283 flat angles P-C4'-P energy: -26.775 tors. eta vs tors. theta energy: -38.187 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -476.606097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.606097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.807920 (E_RNA) where: Base-Base interactions energy: -342.456 where: short stacking energy: -116.282 Base-Backbone interact. energy: -1.121 local terms energy: -134.231277 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -29.193 flat angles C4'-P-C4' energy: -27.093 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -34.902 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: 1, replica: 8 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -597.284423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.284423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.411383 (E_RNA) where: Base-Base interactions energy: -437.184 where: short stacking energy: -164.082 Base-Backbone interact. energy: -0.006 local terms energy: -160.222214 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -29.920 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -49.355 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: 2 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -601.474061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.474061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.915682 (E_RNA) where: Base-Base interactions energy: -429.844 where: short stacking energy: -162.860 Base-Backbone interact. energy: -0.002 local terms energy: -172.306676 where: bonds (distance) C4'-P energy: -29.471 bonds (distance) P-C4' energy: -31.447 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -52.323 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -564.799211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.799211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.422789 (E_RNA) where: Base-Base interactions energy: -418.942 where: short stacking energy: -147.713 Base-Backbone interact. energy: 2.490 local terms energy: -148.971350 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -28.661 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -40.143 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -570.971428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.971428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.333614 (E_RNA) where: Base-Base interactions energy: -412.659 where: short stacking energy: -156.640 Base-Backbone interact. energy: -0.028 local terms energy: -158.646229 where: bonds (distance) C4'-P energy: -26.679 bonds (distance) P-C4' energy: -30.083 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -50.334 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: 5, replica: 3 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -538.543271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.543271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.321350 (E_RNA) where: Base-Base interactions energy: -390.473 where: short stacking energy: -135.258 Base-Backbone interact. energy: -0.445 local terms energy: -149.403198 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -43.609 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: 6, replica: 9 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -531.175368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.175368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.055948 (E_RNA) where: Base-Base interactions energy: -392.264 where: short stacking energy: -137.269 Base-Backbone interact. energy: -0.014 local terms energy: -140.778253 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -24.667 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -40.019 Dist. restrs. and SS energy: 1.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -503.413937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.413937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.183145 (E_RNA) where: Base-Base interactions energy: -370.914 where: short stacking energy: -132.419 Base-Backbone interact. energy: 0.243 local terms energy: -137.512259 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -39.091 Dist. restrs. and SS energy: 4.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -494.641263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.641263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.482393 (E_RNA) where: Base-Base interactions energy: -374.697 where: short stacking energy: -126.125 Base-Backbone interact. energy: -1.266 local terms energy: -121.519830 where: bonds (distance) C4'-P energy: -18.558 bonds (distance) P-C4' energy: -26.488 flat angles C4'-P-C4' energy: -22.157 flat angles P-C4'-P energy: -12.213 tors. eta vs tors. theta energy: -42.103 Dist. restrs. and SS energy: 2.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -497.559241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.559241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.256294 (E_RNA) where: Base-Base interactions energy: -374.145 where: short stacking energy: -133.695 Base-Backbone interact. energy: -1.138 local terms energy: -124.972915 where: bonds (distance) C4'-P energy: -17.473 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -33.761 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: 10, replica: 7 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -470.936075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.936075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.570311 (E_RNA) where: Base-Base interactions energy: -348.088 where: short stacking energy: -118.760 Base-Backbone interact. energy: -0.407 local terms energy: -123.074886 where: bonds (distance) C4'-P energy: -21.205 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -22.553 flat angles P-C4'-P energy: -15.437 tors. eta vs tors. theta energy: -37.898 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: 1, replica: 2 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -601.914941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.914941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.129210 (E_RNA) where: Base-Base interactions energy: -437.982 where: short stacking energy: -164.076 Base-Backbone interact. energy: -0.197 local terms energy: -163.950401 where: bonds (distance) C4'-P energy: -27.035 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -50.691 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -580.120148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.120148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.190008 (E_RNA) where: Base-Base interactions energy: -426.168 where: short stacking energy: -166.638 Base-Backbone interact. energy: -0.002 local terms energy: -154.019836 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -27.244 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -50.635 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: 10 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -589.877579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.877579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.146996 (E_RNA) where: Base-Base interactions energy: -428.107 where: short stacking energy: -157.264 Base-Backbone interact. energy: -0.310 local terms energy: -161.729707 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -33.134 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -50.466 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -548.075010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.075010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.569125 (E_RNA) where: Base-Base interactions energy: -395.080 where: short stacking energy: -142.999 Base-Backbone interact. energy: 0.378 local terms energy: -153.867206 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -34.064 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -40.584 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -538.402344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.402344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.285373 (E_RNA) where: Base-Base interactions energy: -395.396 where: short stacking energy: -141.518 Base-Backbone interact. energy: -0.819 local terms energy: -143.070349 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -30.820 flat angles C4'-P-C4' energy: -27.867 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -38.840 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -536.229810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.229810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.803918 (E_RNA) where: Base-Base interactions energy: -393.261 where: short stacking energy: -141.749 Base-Backbone interact. energy: -0.079 local terms energy: -143.463198 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -34.796 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -38.505 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: 450 Temperature: 1.200000 Total energy: -509.013261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.013261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.472105 (E_RNA) where: Base-Base interactions energy: -368.979 where: short stacking energy: -136.070 Base-Backbone interact. energy: -0.350 local terms energy: -142.142496 where: bonds (distance) C4'-P energy: -25.309 bonds (distance) P-C4' energy: -32.463 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -15.039 tors. eta vs tors. theta energy: -37.607 Dist. restrs. and SS energy: 2.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -504.218360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.218360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.374659 (E_RNA) where: Base-Base interactions energy: -368.038 where: short stacking energy: -134.405 Base-Backbone interact. energy: -0.615 local terms energy: -138.572337 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -33.866 flat angles C4'-P-C4' energy: -28.346 flat angles P-C4'-P energy: -16.383 tors. eta vs tors. theta energy: -37.248 Dist. restrs. and SS energy: 2.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.850 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -494.943461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.943461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.270942 (E_RNA) where: Base-Base interactions energy: -358.673 where: short stacking energy: -135.125 Base-Backbone interact. energy: -0.013 local terms energy: -138.584141 where: bonds (distance) C4'-P energy: -17.201 bonds (distance) P-C4' energy: -28.608 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -40.020 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: 10, replica: 6 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -494.545163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.545163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.395106 (E_RNA) where: Base-Base interactions energy: -368.847 where: short stacking energy: -126.878 Base-Backbone interact. energy: -0.356 local terms energy: -126.191810 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -17.471 tors. eta vs tors. theta energy: -35.685 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -604.253678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.253678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.658497 (E_RNA) where: Base-Base interactions energy: -437.375 where: short stacking energy: -164.259 Base-Backbone interact. energy: -0.000 local terms energy: -167.283237 where: bonds (distance) C4'-P energy: -28.742 bonds (distance) P-C4' energy: -32.904 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -50.262 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: 10 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -599.328880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.328880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.567749 (E_RNA) where: Base-Base interactions energy: -438.905 where: short stacking energy: -163.654 Base-Backbone interact. energy: -0.011 local terms energy: -160.651767 where: bonds (distance) C4'-P energy: -26.497 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -49.636 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: 451 Temperature: 1.000000 Total energy: -580.693118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.693118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.074795 (E_RNA) where: Base-Base interactions energy: -424.323 where: short stacking energy: -156.377 Base-Backbone interact. energy: -0.175 local terms energy: -156.576699 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -32.547 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -48.989 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: 1 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -557.041207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.041207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.397901 (E_RNA) where: Base-Base interactions energy: -411.699 where: short stacking energy: -148.807 Base-Backbone interact. energy: 0.096 local terms energy: -145.794544 where: bonds (distance) C4'-P energy: -30.051 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -39.589 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -533.165079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.165079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.234720 (E_RNA) where: Base-Base interactions energy: -393.204 where: short stacking energy: -138.291 Base-Backbone interact. energy: 2.057 local terms energy: -146.088040 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -38.125 Dist. restrs. and SS energy: 4.070 (S_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: 451 Temperature: 1.150000 Total energy: -531.000379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.000379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.762015 (E_RNA) where: Base-Base interactions energy: -390.777 where: short stacking energy: -141.887 Base-Backbone interact. energy: -0.155 local terms energy: -140.829841 where: bonds (distance) C4'-P energy: -29.207 bonds (distance) P-C4' energy: -21.809 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -39.338 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: 7, replica: 4 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -532.501840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.501840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.524917 (E_RNA) where: Base-Base interactions energy: -395.612 where: short stacking energy: -137.883 Base-Backbone interact. energy: -0.253 local terms energy: -138.660090 where: bonds (distance) C4'-P energy: -17.666 bonds (distance) P-C4' energy: -30.466 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -39.320 Dist. restrs. and SS energy: 2.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -506.105196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.105196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.056526 (E_RNA) where: Base-Base interactions energy: -382.578 where: short stacking energy: -148.392 Base-Backbone interact. energy: -0.321 local terms energy: -125.158085 where: bonds (distance) C4'-P energy: -16.063 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -17.725 tors. eta vs tors. theta energy: -36.460 Dist. restrs. and SS energy: 1.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -493.105551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.105551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.726709 (E_RNA) where: Base-Base interactions energy: -368.722 where: short stacking energy: -135.099 Base-Backbone interact. energy: -0.360 local terms energy: -128.644961 where: bonds (distance) C4'-P energy: -27.517 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -32.466 Dist. restrs. and SS energy: 4.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -521.460529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.460529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.939593 (E_RNA) where: Base-Base interactions energy: -382.352 where: short stacking energy: -140.275 Base-Backbone interact. energy: -0.876 local terms energy: -141.711364 where: bonds (distance) C4'-P energy: -26.025 bonds (distance) P-C4' energy: -27.411 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -36.492 Dist. restrs. and SS energy: 3.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -597.066194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.066194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.203787 (E_RNA) where: Base-Base interactions energy: -423.896 where: short stacking energy: -158.095 Base-Backbone interact. energy: -0.002 local terms energy: -173.305932 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -34.381 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -27.148 tors. eta vs tors. theta energy: -52.881 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: 452 Temperature: 0.950000 Total energy: -601.253536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.253536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.322512 (E_RNA) where: Base-Base interactions energy: -433.227 where: short stacking energy: -161.423 Base-Backbone interact. energy: -0.454 local terms energy: -167.641942 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: -51.274 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -586.020244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.020244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.541973 (E_RNA) where: Base-Base interactions energy: -428.639 where: short stacking energy: -163.100 Base-Backbone interact. energy: -0.580 local terms energy: -157.323388 where: bonds (distance) C4'-P energy: -28.408 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -50.177 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -562.101095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.101095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.888984 (E_RNA) where: Base-Base interactions energy: -405.485 where: short stacking energy: -148.280 Base-Backbone interact. energy: -0.887 local terms energy: -156.516767 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -32.961 flat angles C4'-P-C4' energy: -33.773 flat angles P-C4'-P energy: -26.025 tors. eta vs tors. theta energy: -36.355 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -535.586657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.586657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.068574 (E_RNA) where: Base-Base interactions energy: -392.657 where: short stacking energy: -139.547 Base-Backbone interact. energy: -1.035 local terms energy: -144.376996 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -38.035 Dist. restrs. and SS energy: 2.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -524.266955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.266955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.737456 (E_RNA) where: Base-Base interactions energy: -392.808 where: short stacking energy: -133.829 Base-Backbone interact. energy: -0.115 local terms energy: -135.814890 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -20.074 flat angles C4'-P-C4' energy: -27.133 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -36.812 Dist. restrs. and SS energy: 4.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -517.445204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.445204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.413160 (E_RNA) where: Base-Base interactions energy: -371.415 where: short stacking energy: -135.779 Base-Backbone interact. energy: -0.308 local terms energy: -147.690592 where: bonds (distance) C4'-P energy: -29.581 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -38.474 Dist. restrs. and SS energy: 1.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -509.978534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.978534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.145139 (E_RNA) where: Base-Base interactions energy: -384.324 where: short stacking energy: -136.295 Base-Backbone interact. energy: 3.647 local terms energy: -130.468256 where: bonds (distance) C4'-P energy: -18.822 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -16.639 tors. eta vs tors. theta energy: -40.881 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -501.384255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.384255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.461002 (E_RNA) where: Base-Base interactions energy: -376.081 where: short stacking energy: -134.207 Base-Backbone interact. energy: 5.068 local terms energy: -131.447914 where: bonds (distance) C4'-P energy: -19.563 bonds (distance) P-C4' energy: -29.697 flat angles C4'-P-C4' energy: -26.758 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -35.132 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: 10, replica: 5 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -475.285133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.285133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.227407 (E_RNA) where: Base-Base interactions energy: -351.816 where: short stacking energy: -130.291 Base-Backbone interact. energy: -0.006 local terms energy: -127.187025 where: bonds (distance) C4'-P energy: -27.471 bonds (distance) P-C4' energy: -20.080 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -9.776 tors. eta vs tors. theta energy: -39.411 Dist. restrs. and SS energy: 2.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.782 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -598.901338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.901338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.107190 (E_RNA) where: Base-Base interactions energy: -437.088 where: short stacking energy: -164.254 Base-Backbone interact. energy: -0.042 local terms energy: -161.977783 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: -51.380 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: 8 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -594.963648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.963648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.389671 (E_RNA) where: Base-Base interactions energy: -436.180 where: short stacking energy: -169.340 Base-Backbone interact. energy: -0.002 local terms energy: -159.207096 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -51.708 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -580.483446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.483446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.782821 (E_RNA) where: Base-Base interactions energy: -427.591 where: short stacking energy: -162.986 Base-Backbone interact. energy: -0.005 local terms energy: -153.185988 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -49.564 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -554.534442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.534442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.855806 (E_RNA) where: Base-Base interactions energy: -412.680 where: short stacking energy: -149.910 Base-Backbone interact. energy: -1.341 local terms energy: -140.834725 where: bonds (distance) C4'-P energy: -21.401 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -40.705 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: 5, replica: 1 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -556.718345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.718345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.073961 (E_RNA) where: Base-Base interactions energy: -416.723 where: short stacking energy: -144.136 Base-Backbone interact. energy: 1.950 local terms energy: -142.301084 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -40.371 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: 6, replica: 7 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -526.784421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.784421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.781324 (E_RNA) where: Base-Base interactions energy: -394.853 where: short stacking energy: -148.054 Base-Backbone interact. energy: 0.150 local terms energy: -134.078196 where: bonds (distance) C4'-P energy: -19.109 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -37.887 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: 7, replica: 9 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -511.879904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.879904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.351411 (E_RNA) where: Base-Base interactions energy: -387.342 where: short stacking energy: -134.430 Base-Backbone interact. energy: 1.682 local terms energy: -126.691334 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -17.531 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -14.813 tors. eta vs tors. theta energy: -37.059 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: 8, replica: 4 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -505.990746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.990746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.577988 (E_RNA) where: Base-Base interactions energy: -390.683 where: short stacking energy: -133.888 Base-Backbone interact. energy: 2.934 local terms energy: -119.008235 where: bonds (distance) C4'-P energy: -10.033 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -18.329 tors. eta vs tors. theta energy: -36.541 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -502.755984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.755984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.260628 (E_RNA) where: Base-Base interactions energy: -381.857 where: short stacking energy: -141.984 Base-Backbone interact. energy: -1.353 local terms energy: -121.050312 where: bonds (distance) C4'-P energy: -18.119 bonds (distance) P-C4' energy: -18.565 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -16.339 tors. eta vs tors. theta energy: -35.437 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: 10, replica: 5 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -472.470157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.470157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.628204 (E_RNA) where: Base-Base interactions energy: -349.723 where: short stacking energy: -126.750 Base-Backbone interact. energy: -0.135 local terms energy: -130.378523 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -28.076 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -32.887 Dist. restrs. and SS energy: 6.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.608 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -594.597159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.597159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.634080 (E_RNA) where: Base-Base interactions energy: -432.094 where: short stacking energy: -159.663 Base-Backbone interact. energy: -0.157 local terms energy: -162.383924 where: bonds (distance) C4'-P energy: -30.917 bonds (distance) P-C4' energy: -21.425 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -52.179 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -592.085077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.085077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.252935 (E_RNA) where: Base-Base interactions energy: -429.288 where: short stacking energy: -159.695 Base-Backbone interact. energy: -0.003 local terms energy: -162.961345 where: bonds (distance) C4'-P energy: -27.888 bonds (distance) P-C4' energy: -30.265 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -49.079 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: 3 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -560.999934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.999934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.798038 (E_RNA) where: Base-Base interactions energy: -406.667 where: short stacking energy: -150.883 Base-Backbone interact. energy: 0.111 local terms energy: -155.242003 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -33.003 flat angles C4'-P-C4' energy: -34.468 flat angles P-C4'-P energy: -25.959 tors. eta vs tors. theta energy: -37.991 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -579.494197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.494197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.971271 (E_RNA) where: Base-Base interactions energy: -417.776 where: short stacking energy: -161.406 Base-Backbone interact. energy: -0.003 local terms energy: -162.191882 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -29.258 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: -52.236 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -542.948794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.948794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.986647 (E_RNA) where: Base-Base interactions energy: -400.462 where: short stacking energy: -141.505 Base-Backbone interact. energy: 0.193 local terms energy: -143.717874 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -39.404 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: 6, replica: 1 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -541.513342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.513342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.894046 (E_RNA) where: Base-Base interactions energy: -405.485 where: short stacking energy: -140.710 Base-Backbone interact. energy: 1.258 local terms energy: -137.667005 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -22.452 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -38.642 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -513.029990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.029990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.000744 (E_RNA) where: Base-Base interactions energy: -374.302 where: short stacking energy: -136.457 Base-Backbone interact. energy: -0.133 local terms energy: -139.566327 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -27.611 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -39.957 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: 8, replica: 4 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -522.150601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.150601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.806287 (E_RNA) where: Base-Base interactions energy: -397.254 where: short stacking energy: -139.469 Base-Backbone interact. energy: 3.181 local terms energy: -128.733670 where: bonds (distance) C4'-P energy: -18.712 bonds (distance) P-C4' energy: -21.476 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -38.665 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: 6 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -498.163993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.163993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.979634 (E_RNA) where: Base-Base interactions energy: -382.594 where: short stacking energy: -144.877 Base-Backbone interact. energy: -0.046 local terms energy: -116.339467 where: bonds (distance) C4'-P energy: -18.108 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -21.664 flat angles P-C4'-P energy: -13.745 tors. eta vs tors. theta energy: -37.187 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -453.078576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.078576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.492270 (E_RNA) where: Base-Base interactions energy: -333.813 where: short stacking energy: -114.666 Base-Backbone interact. energy: 1.176 local terms energy: -125.465656 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -16.884 tors. eta vs tors. theta energy: -32.571 Dist. restrs. and SS energy: 4.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -601.353114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.353114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.429069 (E_RNA) where: Base-Base interactions energy: -437.536 where: short stacking energy: -166.954 Base-Backbone interact. energy: -0.001 local terms energy: -165.685770 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -31.660 flat angles C4'-P-C4' energy: -34.637 flat angles P-C4'-P energy: -25.732 tors. eta vs tors. theta energy: -48.669 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.794 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -590.934692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.934692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.260304 (E_RNA) where: Base-Base interactions energy: -425.380 where: short stacking energy: -163.350 Base-Backbone interact. energy: -0.157 local terms energy: -165.997810 where: bonds (distance) C4'-P energy: -28.900 bonds (distance) P-C4' energy: -27.487 flat angles C4'-P-C4' energy: -34.711 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -50.556 Dist. restrs. and SS energy: 0.326 (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: 3 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -557.386723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.386723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.176757 (E_RNA) where: Base-Base interactions energy: -420.884 where: short stacking energy: -154.567 Base-Backbone interact. energy: 3.193 local terms energy: -140.485683 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -39.776 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: 4, replica: 10 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -579.032897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.032897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.277499 (E_RNA) where: Base-Base interactions energy: -418.961 where: short stacking energy: -154.938 Base-Backbone interact. energy: -0.043 local terms energy: -160.273262 where: bonds (distance) C4'-P energy: -30.457 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -51.735 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: 5, replica: 7 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -544.306798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.306798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.827128 (E_RNA) where: Base-Base interactions energy: -411.379 where: short stacking energy: -154.318 Base-Backbone interact. energy: 1.028 local terms energy: -134.476079 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -33.763 flat angles P-C4'-P energy: -14.977 tors. eta vs tors. theta energy: -38.200 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -533.078917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.078917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.408409 (E_RNA) where: Base-Base interactions energy: -397.474 where: short stacking energy: -142.164 Base-Backbone interact. energy: 1.200 local terms energy: -138.133605 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -37.647 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -501.638871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.638871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.297364 (E_RNA) where: Base-Base interactions energy: -375.708 where: short stacking energy: -132.309 Base-Backbone interact. energy: -0.704 local terms energy: -125.884980 where: bonds (distance) C4'-P energy: -16.930 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -38.234 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -499.784572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.784572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.744926 (E_RNA) where: Base-Base interactions energy: -372.229 where: short stacking energy: -132.254 Base-Backbone interact. energy: -0.646 local terms energy: -127.869092 where: bonds (distance) C4'-P energy: -17.843 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -23.971 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -36.754 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: 9, replica: 4 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -512.491590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.491590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.485315 (E_RNA) where: Base-Base interactions energy: -379.959 where: short stacking energy: -138.175 Base-Backbone interact. energy: -0.282 local terms energy: -135.244464 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -25.383 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -39.314 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: 5 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -465.282575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.282575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.727644 (E_RNA) where: Base-Base interactions energy: -356.651 where: short stacking energy: -129.532 Base-Backbone interact. energy: 0.630 local terms energy: -114.707400 where: bonds (distance) C4'-P energy: -17.497 bonds (distance) P-C4' energy: -21.590 flat angles C4'-P-C4' energy: -23.149 flat angles P-C4'-P energy: -12.602 tors. eta vs tors. theta energy: -39.869 Dist. restrs. and SS energy: 5.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -592.542557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.542557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.771786 (E_RNA) where: Base-Base interactions energy: -429.649 where: short stacking energy: -158.454 Base-Backbone interact. energy: -0.005 local terms energy: -163.117982 where: bonds (distance) C4'-P energy: -28.713 bonds (distance) P-C4' energy: -29.436 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -50.640 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -588.497299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.497299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.792822 (E_RNA) where: Base-Base interactions energy: -422.680 where: short stacking energy: -156.225 Base-Backbone interact. energy: -0.211 local terms energy: -165.902205 where: bonds (distance) C4'-P energy: -31.382 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -34.361 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -50.858 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -580.620788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.620788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.846899 (E_RNA) where: Base-Base interactions energy: -435.391 where: short stacking energy: -160.152 Base-Backbone interact. energy: -0.003 local terms energy: -145.451981 where: bonds (distance) C4'-P energy: -26.042 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -21.916 flat angles P-C4'-P energy: -25.932 tors. eta vs tors. theta energy: -49.095 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: 3 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -549.842115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.842115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.481679 (E_RNA) where: Base-Base interactions energy: -405.169 where: short stacking energy: -145.276 Base-Backbone interact. energy: 1.290 local terms energy: -146.603058 where: bonds (distance) C4'-P energy: -29.449 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -26.982 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -39.381 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -539.864167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.864167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.313452 (E_RNA) where: Base-Base interactions energy: -401.473 where: short stacking energy: -145.685 Base-Backbone interact. energy: -1.399 local terms energy: -138.441503 where: bonds (distance) C4'-P energy: -26.062 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -27.586 flat angles P-C4'-P energy: -17.459 tors. eta vs tors. theta energy: -41.019 Dist. restrs. and SS energy: 1.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -533.630921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.630921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.209939 (E_RNA) where: Base-Base interactions energy: -399.032 where: short stacking energy: -142.981 Base-Backbone interact. energy: 2.210 local terms energy: -138.388523 where: bonds (distance) C4'-P energy: -25.558 bonds (distance) P-C4' energy: -20.104 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -41.529 Dist. restrs. and SS energy: 1.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -499.294165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.294165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.925421 (E_RNA) where: Base-Base interactions energy: -373.891 where: short stacking energy: -142.490 Base-Backbone interact. energy: -1.107 local terms energy: -127.927332 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -18.701 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -36.421 Dist. restrs. and SS energy: 3.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -507.754827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.754827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.009795 (E_RNA) where: Base-Base interactions energy: -372.380 where: short stacking energy: -134.897 Base-Backbone interact. energy: -2.301 local terms energy: -134.329016 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -17.099 tors. eta vs tors. theta energy: -37.491 Dist. restrs. and SS energy: 1.255 (S_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: 456 Temperature: 1.300000 Total energy: -498.468408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.468408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.390855 (E_RNA) where: Base-Base interactions energy: -364.672 where: short stacking energy: -131.452 Base-Backbone interact. energy: 0.165 local terms energy: -134.987944 where: bonds (distance) C4'-P energy: -19.697 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -39.237 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -481.661173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.661173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.385222 (E_RNA) where: Base-Base interactions energy: -362.693 where: short stacking energy: -135.347 Base-Backbone interact. energy: 1.534 local terms energy: -122.226215 where: bonds (distance) C4'-P energy: -13.872 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -37.372 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: 1, replica: 2 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -595.017337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.017337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.304212 (E_RNA) where: Base-Base interactions energy: -437.194 where: short stacking energy: -166.724 Base-Backbone interact. energy: -0.003 local terms energy: -158.836003 where: bonds (distance) C4'-P energy: -31.210 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -27.025 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -51.209 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -588.540531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.540531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.950059 (E_RNA) where: Base-Base interactions energy: -429.492 where: short stacking energy: -162.493 Base-Backbone interact. energy: -0.001 local terms energy: -159.501094 where: bonds (distance) C4'-P energy: -24.779 bonds (distance) P-C4' energy: -29.539 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -51.412 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -582.412572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.412572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.718499 (E_RNA) where: Base-Base interactions energy: -427.510 where: short stacking energy: -160.887 Base-Backbone interact. energy: -0.310 local terms energy: -154.898135 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -30.317 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -50.334 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: 3 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -546.290149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.290149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.018883 (E_RNA) where: Base-Base interactions energy: -407.392 where: short stacking energy: -148.536 Base-Backbone interact. energy: 0.180 local terms energy: -139.806522 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -41.109 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -552.836494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.836494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.213456 (E_RNA) where: Base-Base interactions energy: -415.522 where: short stacking energy: -144.057 Base-Backbone interact. energy: 0.004 local terms energy: -137.695379 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -15.740 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -27.593 tors. eta vs tors. theta energy: -38.844 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -542.479273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.479273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.457570 (E_RNA) where: Base-Base interactions energy: -408.652 where: short stacking energy: -145.743 Base-Backbone interact. energy: -0.095 local terms energy: -134.711020 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -18.340 tors. eta vs tors. theta energy: -39.609 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -512.637894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.637894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.970397 (E_RNA) where: Base-Base interactions energy: -383.396 where: short stacking energy: -130.049 Base-Backbone interact. energy: 3.321 local terms energy: -133.895668 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: -37.561 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: 8, replica: 9 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -504.562778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.562778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.724773 (E_RNA) where: Base-Base interactions energy: -375.993 where: short stacking energy: -131.711 Base-Backbone interact. energy: -0.450 local terms energy: -129.281865 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -24.340 flat angles C4'-P-C4' energy: -20.366 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -39.555 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: 9, replica: 4 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -503.443138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.443138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.850873 (E_RNA) where: Base-Base interactions energy: -374.137 where: short stacking energy: -137.161 Base-Backbone interact. energy: 1.042 local terms energy: -131.755849 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -28.352 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -39.021 Dist. restrs. and SS energy: 1.408 (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: 5 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -472.922304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.922304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.060811 (E_RNA) where: Base-Base interactions energy: -357.262 where: short stacking energy: -130.339 Base-Backbone interact. energy: -1.201 local terms energy: -115.597381 where: bonds (distance) C4'-P energy: -14.588 bonds (distance) P-C4' energy: -14.426 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -38.688 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -595.823165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.823165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.125657 (E_RNA) where: Base-Base interactions energy: -431.685 where: short stacking energy: -162.742 Base-Backbone interact. energy: -0.010 local terms energy: -166.411649 where: bonds (distance) C4'-P energy: -30.510 bonds (distance) P-C4' energy: -29.797 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -52.202 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.981 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -578.696184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.696184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.828706 (E_RNA) where: Base-Base interactions energy: -431.145 where: short stacking energy: -161.691 Base-Backbone interact. energy: -0.014 local terms energy: -147.669283 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -34.451 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -45.638 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -589.596568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.596568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.857206 (E_RNA) where: Base-Base interactions energy: -429.513 where: short stacking energy: -164.027 Base-Backbone interact. energy: -0.001 local terms energy: -160.342745 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -30.517 flat angles C4'-P-C4' energy: -33.919 flat angles P-C4'-P energy: -25.319 tors. eta vs tors. theta energy: -48.575 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: 4, replica: 3 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -555.732806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.732806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.334747 (E_RNA) where: Base-Base interactions energy: -424.792 where: short stacking energy: -153.665 Base-Backbone interact. energy: 1.501 local terms energy: -133.043770 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -21.998 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -37.769 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -566.192306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.192306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.027688 (E_RNA) where: Base-Base interactions energy: -417.834 where: short stacking energy: -152.537 Base-Backbone interact. energy: 1.769 local terms energy: -150.962814 where: bonds (distance) C4'-P energy: -25.371 bonds (distance) P-C4' energy: -30.381 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -40.952 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: 6, replica: 7 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -534.888446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.888446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.358315 (E_RNA) where: Base-Base interactions energy: -387.930 where: short stacking energy: -136.329 Base-Backbone interact. energy: -0.596 local terms energy: -147.832811 where: bonds (distance) C4'-P energy: -33.223 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -39.077 Dist. restrs. and SS energy: 1.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -517.710151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.710151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.974225 (E_RNA) where: Base-Base interactions energy: -387.587 where: short stacking energy: -132.704 Base-Backbone interact. energy: -0.573 local terms energy: -131.813788 where: bonds (distance) C4'-P energy: -21.351 bonds (distance) P-C4' energy: -31.662 flat angles C4'-P-C4' energy: -21.534 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -37.501 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: 8, replica: 6 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -499.474393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.474393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.498124 (E_RNA) where: Base-Base interactions energy: -364.213 where: short stacking energy: -133.233 Base-Backbone interact. energy: -0.578 local terms energy: -136.706774 where: bonds (distance) C4'-P energy: -21.509 bonds (distance) P-C4' energy: -22.424 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -39.133 Dist. restrs. and SS energy: 2.024 (S_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: 458 Temperature: 1.300000 Total energy: -493.831273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.831273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.565662 (E_RNA) where: Base-Base interactions energy: -368.041 where: short stacking energy: -143.919 Base-Backbone interact. energy: -0.185 local terms energy: -128.340378 where: bonds (distance) C4'-P energy: -20.576 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -34.876 Dist. restrs. and SS energy: 2.734 (S_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: 458 Temperature: 1.350000 Total energy: -487.928433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.928433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.235292 (E_RNA) where: Base-Base interactions energy: -366.162 where: short stacking energy: -132.234 Base-Backbone interact. energy: 0.019 local terms energy: -124.092420 where: bonds (distance) C4'-P energy: -18.815 bonds (distance) P-C4' energy: -18.827 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -12.478 tors. eta vs tors. theta energy: -43.591 Dist. restrs. and SS energy: 2.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -598.209662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.209662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.622503 (E_RNA) where: Base-Base interactions energy: -430.754 where: short stacking energy: -166.059 Base-Backbone interact. energy: -0.001 local terms energy: -169.196106 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -31.842 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -26.154 tors. eta vs tors. theta energy: -49.999 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.328 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -595.730901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.730901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.541856 (E_RNA) where: Base-Base interactions energy: -437.665 where: short stacking energy: -164.880 Base-Backbone interact. energy: -0.001 local terms energy: -158.876588 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -50.187 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: 3, replica: 2 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -587.104851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.104851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.503138 (E_RNA) where: Base-Base interactions energy: -425.398 where: short stacking energy: -158.409 Base-Backbone interact. energy: -0.125 local terms energy: -162.501944 where: bonds (distance) C4'-P energy: -27.458 bonds (distance) P-C4' energy: -31.812 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -51.153 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -549.892714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.892714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.180537 (E_RNA) where: Base-Base interactions energy: -413.285 where: short stacking energy: -148.611 Base-Backbone interact. energy: -1.139 local terms energy: -135.756740 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -42.055 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -547.630699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.630699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.327818 (E_RNA) where: Base-Base interactions energy: -401.707 where: short stacking energy: -146.324 Base-Backbone interact. energy: -0.269 local terms energy: -146.352683 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -26.200 tors. eta vs tors. theta energy: -40.745 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: 6, replica: 7 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -548.864163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.864163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.572267 (E_RNA) where: Base-Base interactions energy: -408.113 where: short stacking energy: -144.145 Base-Backbone interact. energy: -0.194 local terms energy: -141.265245 where: bonds (distance) C4'-P energy: -29.651 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -36.703 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: 459 Temperature: 1.200000 Total energy: -522.226460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.226460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.983843 (E_RNA) where: Base-Base interactions energy: -388.742 where: short stacking energy: -132.900 Base-Backbone interact. energy: -1.197 local terms energy: -135.044569 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -21.404 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -38.739 Dist. restrs. and SS energy: 2.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -506.946552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.946552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.663158 (E_RNA) where: Base-Base interactions energy: -373.126 where: short stacking energy: -137.705 Base-Backbone interact. energy: 0.052 local terms energy: -135.589457 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -29.653 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -35.756 Dist. restrs. and SS energy: 1.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -502.249466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.249466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.326500 (E_RNA) where: Base-Base interactions energy: -371.463 where: short stacking energy: -134.748 Base-Backbone interact. energy: 0.012 local terms energy: -132.875568 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -20.723 flat angles C4'-P-C4' energy: -28.133 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -37.090 Dist. restrs. and SS energy: 2.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -481.955957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.955957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.724716 (E_RNA) where: Base-Base interactions energy: -354.920 where: short stacking energy: -130.380 Base-Backbone interact. energy: 0.804 local terms energy: -130.608631 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -26.123 flat angles C4'-P-C4' energy: -24.792 flat angles P-C4'-P energy: -10.996 tors. eta vs tors. theta energy: -42.529 Dist. restrs. and SS energy: 2.769 (S_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: 460 Temperature: 0.900000 Total energy: -598.703624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.703624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.982483 (E_RNA) where: Base-Base interactions energy: -434.708 where: short stacking energy: -164.660 Base-Backbone interact. energy: -0.003 local terms energy: -164.271709 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -28.197 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -49.236 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -590.351715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.351715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.490171 (E_RNA) where: Base-Base interactions energy: -434.780 where: short stacking energy: -160.515 Base-Backbone interact. energy: -0.002 local terms energy: -155.940801 where: bonds (distance) C4'-P energy: -24.000 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -25.653 tors. eta vs tors. theta energy: -47.345 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -585.755472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.755472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.875747 (E_RNA) where: Base-Base interactions energy: -431.199 where: short stacking energy: -161.183 Base-Backbone interact. energy: -0.007 local terms energy: -154.670398 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -30.911 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -49.524 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -541.940158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.940158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.441329 (E_RNA) where: Base-Base interactions energy: -410.601 where: short stacking energy: -140.186 Base-Backbone interact. energy: -0.064 local terms energy: -131.777066 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -18.010 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -40.592 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -553.843586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.843586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.985486 (E_RNA) where: Base-Base interactions energy: -408.674 where: short stacking energy: -142.722 Base-Backbone interact. energy: -0.648 local terms energy: -144.663562 where: bonds (distance) C4'-P energy: -24.208 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -36.529 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -538.647124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.647124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.565374 (E_RNA) where: Base-Base interactions energy: -401.197 where: short stacking energy: -139.396 Base-Backbone interact. energy: -0.292 local terms energy: -138.075530 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -21.609 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -41.649 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -523.694337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.694337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.072553 (E_RNA) where: Base-Base interactions energy: -388.691 where: short stacking energy: -138.195 Base-Backbone interact. energy: 3.158 local terms energy: -138.539837 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -25.415 flat angles C4'-P-C4' energy: -29.036 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -38.001 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: 6 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -503.594715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.594715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.979699 (E_RNA) where: Base-Base interactions energy: -376.448 where: short stacking energy: -135.889 Base-Backbone interact. energy: 0.308 local terms energy: -127.838969 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -28.665 flat angles C4'-P-C4' energy: -22.783 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -35.334 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: 9, replica: 5 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -505.011432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.011432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.396162 (E_RNA) where: Base-Base interactions energy: -378.432 where: short stacking energy: -138.408 Base-Backbone interact. energy: -0.088 local terms energy: -127.875891 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -15.082 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -36.600 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: 10, replica: 4 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -478.686935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.686935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.605378 (E_RNA) where: Base-Base interactions energy: -357.633 where: short stacking energy: -130.167 Base-Backbone interact. energy: 1.325 local terms energy: -128.013594 where: bonds (distance) C4'-P energy: -18.432 bonds (distance) P-C4' energy: -28.418 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -17.497 tors. eta vs tors. theta energy: -37.968 Dist. restrs. and SS energy: 4.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.716 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -590.850881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.850881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.214057 (E_RNA) where: Base-Base interactions energy: -432.881 where: short stacking energy: -167.634 Base-Backbone interact. energy: -0.004 local terms energy: -158.329466 where: bonds (distance) C4'-P energy: -28.790 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -49.678 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: 2 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -587.907921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.907921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.996890 (E_RNA) where: Base-Base interactions energy: -425.320 where: short stacking energy: -160.088 Base-Backbone interact. energy: -0.001 local terms energy: -163.238695 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -33.109 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -25.867 tors. eta vs tors. theta energy: -50.263 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -582.696874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.696874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.018749 (E_RNA) where: Base-Base interactions energy: -426.646 where: short stacking energy: -160.378 Base-Backbone interact. energy: -0.036 local terms energy: -156.750451 where: bonds (distance) C4'-P energy: -32.092 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -48.235 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -549.067773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.067773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.833022 (E_RNA) where: Base-Base interactions energy: -412.639 where: short stacking energy: -148.049 Base-Backbone interact. energy: -1.018 local terms energy: -136.176208 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -17.429 tors. eta vs tors. theta energy: -36.581 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: 5, replica: 3 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -536.550349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.550349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.056473 (E_RNA) where: Base-Base interactions energy: -394.909 where: short stacking energy: -143.875 Base-Backbone interact. energy: -0.290 local terms energy: -141.857861 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -39.950 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -533.416340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.416340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.877997 (E_RNA) where: Base-Base interactions energy: -403.172 where: short stacking energy: -146.891 Base-Backbone interact. energy: 2.030 local terms energy: -133.735609 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -27.392 flat angles P-C4'-P energy: -18.526 tors. eta vs tors. theta energy: -37.572 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -504.061845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.061845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.619971 (E_RNA) where: Base-Base interactions energy: -367.705 where: short stacking energy: -131.568 Base-Backbone interact. energy: -1.528 local terms energy: -137.386952 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -28.682 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: -37.649 Dist. restrs. and SS energy: 2.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -494.078816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.078816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.881299 (E_RNA) where: Base-Base interactions energy: -370.465 where: short stacking energy: -126.797 Base-Backbone interact. energy: 2.420 local terms energy: -126.836502 where: bonds (distance) C4'-P energy: -19.827 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -18.083 tors. eta vs tors. theta energy: -36.034 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: 9, replica: 6 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -494.648710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.648710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.849560 (E_RNA) where: Base-Base interactions energy: -356.965 where: short stacking energy: -139.036 Base-Backbone interact. energy: -0.292 local terms energy: -139.592251 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -29.138 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -35.133 Dist. restrs. and SS energy: 2.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -479.754370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.754370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.625128 (E_RNA) where: Base-Base interactions energy: -374.065 where: short stacking energy: -128.720 Base-Backbone interact. energy: -0.462 local terms energy: -106.534598 where: bonds (distance) C4'-P energy: -13.218 bonds (distance) P-C4' energy: -18.391 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -10.957 tors. eta vs tors. theta energy: -35.829 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -594.854795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.854795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.222659 (E_RNA) where: Base-Base interactions energy: -426.303 where: short stacking energy: -162.038 Base-Backbone interact. energy: -0.280 local terms energy: -168.639128 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -30.624 flat angles C4'-P-C4' energy: -34.662 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -49.166 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: 10 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -593.414719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.414719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.524349 (E_RNA) where: Base-Base interactions energy: -433.358 where: short stacking energy: -162.303 Base-Backbone interact. energy: -0.048 local terms energy: -160.119027 where: bonds (distance) C4'-P energy: -29.037 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -51.011 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: 3, replica: 8 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -584.420590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.420590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.495227 (E_RNA) where: Base-Base interactions energy: -425.295 where: short stacking energy: -157.615 Base-Backbone interact. energy: -0.001 local terms energy: -161.387262 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -35.518 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -48.637 Dist. restrs. and SS energy: 0.075 (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: 1 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -563.543743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.543743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.779907 (E_RNA) where: Base-Base interactions energy: -410.636 where: short stacking energy: -141.113 Base-Backbone interact. energy: 0.858 local terms energy: -154.002354 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -33.630 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -38.284 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -541.714266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.714266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.080014 (E_RNA) where: Base-Base interactions energy: -402.442 where: short stacking energy: -145.628 Base-Backbone interact. energy: 0.953 local terms energy: -140.591871 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -40.720 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -524.942789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.942789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.957507 (E_RNA) where: Base-Base interactions energy: -379.106 where: short stacking energy: -139.235 Base-Backbone interact. energy: -0.698 local terms energy: -147.154147 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -32.129 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -18.959 tors. eta vs tors. theta energy: -38.110 Dist. restrs. and SS energy: 2.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -517.161649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.161649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.487520 (E_RNA) where: Base-Base interactions energy: -381.375 where: short stacking energy: -138.529 Base-Backbone interact. energy: 4.707 local terms energy: -143.989597 where: bonds (distance) C4'-P energy: -29.112 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -39.809 Dist. restrs. and SS energy: 3.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -501.045109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.045109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.316626 (E_RNA) where: Base-Base interactions energy: -369.933 where: short stacking energy: -139.493 Base-Backbone interact. energy: -0.740 local terms energy: -132.643660 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -27.249 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -37.063 Dist. restrs. and SS energy: 2.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -492.115802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.115802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.959885 (E_RNA) where: Base-Base interactions energy: -371.755 where: short stacking energy: -137.558 Base-Backbone interact. energy: -0.138 local terms energy: -123.066867 where: bonds (distance) C4'-P energy: -14.283 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -16.317 tors. eta vs tors. theta energy: -33.961 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: 10, replica: 4 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -489.649485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.649485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.069989 (E_RNA) where: Base-Base interactions energy: -357.027 where: short stacking energy: -127.629 Base-Backbone interact. energy: -0.290 local terms energy: -137.829563 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -38.716 Dist. restrs. and SS energy: 2.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.076 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -604.514463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.514463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.662034 (E_RNA) where: Base-Base interactions energy: -440.668 where: short stacking energy: -164.610 Base-Backbone interact. energy: -0.126 local terms energy: -163.882327 where: bonds (distance) C4'-P energy: -29.680 bonds (distance) P-C4' energy: -31.210 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -47.744 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -591.754425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.754425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.033157 (E_RNA) where: Base-Base interactions energy: -437.300 where: short stacking energy: -168.889 Base-Backbone interact. energy: -0.003 local terms energy: -154.730668 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -27.831 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -49.267 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: 463 Temperature: 1.000000 Total energy: -580.931825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.931825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.328284 (E_RNA) where: Base-Base interactions energy: -422.016 where: short stacking energy: -159.355 Base-Backbone interact. energy: -0.002 local terms energy: -159.310545 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -24.391 tors. eta vs tors. theta energy: -50.559 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -555.848026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.848026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.383398 (E_RNA) where: Base-Base interactions energy: -414.810 where: short stacking energy: -153.880 Base-Backbone interact. energy: 1.905 local terms energy: -143.478214 where: bonds (distance) C4'-P energy: -29.980 bonds (distance) P-C4' energy: -24.319 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -40.900 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: 3 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -538.181544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.181544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.096659 (E_RNA) where: Base-Base interactions energy: -390.724 where: short stacking energy: -135.796 Base-Backbone interact. energy: 0.914 local terms energy: -149.286579 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -39.652 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -520.152650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.152650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.821439 (E_RNA) where: Base-Base interactions energy: -382.272 where: short stacking energy: -132.991 Base-Backbone interact. energy: 0.345 local terms energy: -138.894636 where: bonds (distance) C4'-P energy: -21.247 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -17.813 tors. eta vs tors. theta energy: -40.909 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: 7, replica: 7 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -522.846914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.846914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.053726 (E_RNA) where: Base-Base interactions energy: -391.978 where: short stacking energy: -134.643 Base-Backbone interact. energy: -0.062 local terms energy: -132.013443 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -21.438 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -17.647 tors. eta vs tors. theta energy: -36.756 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -489.773587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.773587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.463852 (E_RNA) where: Base-Base interactions energy: -365.439 where: short stacking energy: -126.005 Base-Backbone interact. energy: 1.229 local terms energy: -126.254573 where: bonds (distance) C4'-P energy: -25.649 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -21.410 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -34.833 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: 9, replica: 5 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -502.372584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.372584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.069106 (E_RNA) where: Base-Base interactions energy: -365.822 where: short stacking energy: -129.907 Base-Backbone interact. energy: -0.556 local terms energy: -138.690795 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: -37.917 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: 10, replica: 4 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -488.011471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.011471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.665325 (E_RNA) where: Base-Base interactions energy: -367.061 where: short stacking energy: -133.763 Base-Backbone interact. energy: 2.832 local terms energy: -127.283445 where: bonds (distance) C4'-P energy: -20.514 bonds (distance) P-C4' energy: -20.030 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -38.278 Dist. restrs. and SS energy: 1.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.847 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -598.263938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.263938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.347023 (E_RNA) where: Base-Base interactions energy: -443.417 where: short stacking energy: -169.059 Base-Backbone interact. energy: -0.001 local terms energy: -155.570869 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -25.304 flat angles C4'-P-C4' energy: -27.502 flat angles P-C4'-P energy: -27.368 tors. eta vs tors. theta energy: -49.678 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.641 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -588.987224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.987224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.116076 (E_RNA) where: Base-Base interactions energy: -432.900 where: short stacking energy: -161.811 Base-Backbone interact. energy: -0.001 local terms energy: -156.214671 where: bonds (distance) C4'-P energy: -23.926 bonds (distance) P-C4' energy: -29.560 flat angles C4'-P-C4' energy: -27.279 flat angles P-C4'-P energy: -25.550 tors. eta vs tors. theta energy: -49.900 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: 8 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -591.733031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.733031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.045188 (E_RNA) where: Base-Base interactions energy: -429.430 where: short stacking energy: -161.460 Base-Backbone interact. energy: -0.290 local terms energy: -163.455184 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -35.067 flat angles P-C4'-P energy: -26.437 tors. eta vs tors. theta energy: -51.544 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.130 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -554.291390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.291390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.076439 (E_RNA) where: Base-Base interactions energy: -420.608 where: short stacking energy: -154.158 Base-Backbone interact. energy: 0.860 local terms energy: -135.328775 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -38.223 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: 5, replica: 3 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -530.534095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.534095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.458638 (E_RNA) where: Base-Base interactions energy: -391.160 where: short stacking energy: -147.604 Base-Backbone interact. energy: -1.496 local terms energy: -139.802941 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -28.399 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -40.875 Dist. restrs. and SS energy: 1.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -511.439806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.439806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.386925 (E_RNA) where: Base-Base interactions energy: -376.049 where: short stacking energy: -136.502 Base-Backbone interact. energy: -0.259 local terms energy: -137.078583 where: bonds (distance) C4'-P energy: -22.987 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -27.057 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -40.235 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: 7, replica: 6 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -487.053439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.053439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.767602 (E_RNA) where: Base-Base interactions energy: -358.054 where: short stacking energy: -122.701 Base-Backbone interact. energy: 2.407 local terms energy: -134.121028 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -26.591 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -38.211 Dist. restrs. and SS energy: 2.714 (S_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: 464 Temperature: 1.250000 Total energy: -516.322111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.322111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.733977 (E_RNA) where: Base-Base interactions energy: -386.086 where: short stacking energy: -139.012 Base-Backbone interact. energy: 6.015 local terms energy: -137.663275 where: bonds (distance) C4'-P energy: -19.488 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -41.334 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -499.884913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.884913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.276255 (E_RNA) where: Base-Base interactions energy: -370.705 where: short stacking energy: -133.452 Base-Backbone interact. energy: 4.193 local terms energy: -138.911446 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -40.354 Dist. restrs. and SS energy: 2.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.148 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -495.215754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.215754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.071337 (E_RNA) where: Base-Base interactions energy: -363.174 where: short stacking energy: -129.942 Base-Backbone interact. energy: -2.085 local terms energy: -134.349146 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -26.775 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -36.734 Dist. restrs. and SS energy: 1.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.536 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -603.641360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.641360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.820188 (E_RNA) where: Base-Base interactions energy: -440.502 where: short stacking energy: -166.758 Base-Backbone interact. energy: -0.281 local terms energy: -164.230110 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -30.357 flat angles C4'-P-C4' energy: -33.471 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -51.365 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.194 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -585.550643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.550643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.818411 (E_RNA) where: Base-Base interactions energy: -429.656 where: short stacking energy: -161.461 Base-Backbone interact. energy: -0.044 local terms energy: -156.118697 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -32.698 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -51.595 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: 8 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -586.865584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.865584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.950091 (E_RNA) where: Base-Base interactions energy: -426.302 where: short stacking energy: -161.146 Base-Backbone interact. energy: -0.003 local terms energy: -160.881796 where: bonds (distance) C4'-P energy: -25.513 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -26.645 tors. eta vs tors. theta energy: -51.428 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -546.433255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.433255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.338027 (E_RNA) where: Base-Base interactions energy: -409.118 where: short stacking energy: -149.754 Base-Backbone interact. energy: 0.547 local terms energy: -139.766688 where: bonds (distance) C4'-P energy: -19.864 bonds (distance) P-C4' energy: -31.256 flat angles C4'-P-C4' energy: -24.771 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -41.424 Dist. restrs. and SS energy: 1.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -538.455477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.455477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.907493 (E_RNA) where: Base-Base interactions energy: -411.679 where: short stacking energy: -149.775 Base-Backbone interact. energy: -0.449 local terms energy: -126.778525 where: bonds (distance) C4'-P energy: -21.766 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -24.819 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -36.972 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -499.478306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.478306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.687655 (E_RNA) where: Base-Base interactions energy: -370.600 where: short stacking energy: -131.720 Base-Backbone interact. energy: 1.014 local terms energy: -132.101831 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -24.545 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -33.613 Dist. restrs. and SS energy: 2.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -518.732230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.732230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.091319 (E_RNA) where: Base-Base interactions energy: -379.719 where: short stacking energy: -139.627 Base-Backbone interact. energy: -0.730 local terms energy: -140.189496 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -22.096 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -38.529 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -494.799871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.799871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.469460 (E_RNA) where: Base-Base interactions energy: -365.254 where: short stacking energy: -136.208 Base-Backbone interact. energy: -1.061 local terms energy: -133.709139 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -38.171 Dist. restrs. and SS energy: 2.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.555 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -503.652556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.652556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.243138 (E_RNA) where: Base-Base interactions energy: -373.607 where: short stacking energy: -134.225 Base-Backbone interact. energy: -0.975 local terms energy: -130.661026 where: bonds (distance) C4'-P energy: -18.412 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: -39.041 Dist. restrs. and SS energy: 1.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -475.822362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.822362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.501558 (E_RNA) where: Base-Base interactions energy: -354.946 where: short stacking energy: -136.028 Base-Backbone interact. energy: -1.694 local terms energy: -126.709825 where: bonds (distance) C4'-P energy: -23.471 bonds (distance) P-C4' energy: -18.582 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -35.651 Dist. restrs. and SS energy: 5.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.848 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -600.352246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.352246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.386560 (E_RNA) where: Base-Base interactions energy: -439.824 where: short stacking energy: -165.194 Base-Backbone interact. energy: -0.012 local terms energy: -160.551277 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -31.381 flat angles C4'-P-C4' energy: -33.332 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -51.083 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: 2 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -593.596229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.596229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.711567 (E_RNA) where: Base-Base interactions energy: -434.354 where: short stacking energy: -164.062 Base-Backbone interact. energy: -0.002 local terms energy: -161.605345 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -50.648 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.249 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -593.678883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.678883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.968867 (E_RNA) where: Base-Base interactions energy: -432.738 where: short stacking energy: -167.537 Base-Backbone interact. energy: -0.001 local terms energy: -161.952850 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -50.255 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.724 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -539.093980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.093980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.776425 (E_RNA) where: Base-Base interactions energy: -396.995 where: short stacking energy: -141.729 Base-Backbone interact. energy: 0.944 local terms energy: -143.725310 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -26.681 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -40.447 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -546.441773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.441773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.596301 (E_RNA) where: Base-Base interactions energy: -407.195 where: short stacking energy: -148.787 Base-Backbone interact. energy: -2.091 local terms energy: -138.310620 where: bonds (distance) C4'-P energy: -17.735 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -33.261 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -38.473 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: 6, replica: 6 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -494.544679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.544679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.316612 (E_RNA) where: Base-Base interactions energy: -369.125 where: short stacking energy: -137.607 Base-Backbone interact. energy: -0.314 local terms energy: -126.877394 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -21.127 flat angles C4'-P-C4' energy: -28.182 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -36.997 Dist. restrs. and SS energy: 1.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -508.637800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.637800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.360411 (E_RNA) where: Base-Base interactions energy: -389.735 where: short stacking energy: -134.776 Base-Backbone interact. energy: 3.924 local terms energy: -124.361314 where: bonds (distance) C4'-P energy: -18.194 bonds (distance) P-C4' energy: -20.462 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -38.349 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.811 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -496.665943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.665943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.047425 (E_RNA) where: Base-Base interactions energy: -365.398 where: short stacking energy: -132.686 Base-Backbone interact. energy: -0.597 local terms energy: -133.312712 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -17.861 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -38.189 Dist. restrs. and SS energy: 2.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -498.231868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.231868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.940923 (E_RNA) where: Base-Base interactions energy: -364.411 where: short stacking energy: -135.984 Base-Backbone interact. energy: 1.055 local terms energy: -137.584648 where: bonds (distance) C4'-P energy: -19.847 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -42.376 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: 5 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -487.014256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.014256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.618283 (E_RNA) where: Base-Base interactions energy: -368.875 where: short stacking energy: -133.491 Base-Backbone interact. energy: 4.913 local terms energy: -125.655935 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -19.894 flat angles C4'-P-C4' energy: -23.493 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -38.327 Dist. restrs. and SS energy: 2.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -599.897478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.897478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.113599 (E_RNA) where: Base-Base interactions energy: -436.560 where: short stacking energy: -168.763 Base-Backbone interact. energy: -0.004 local terms energy: -163.549535 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -26.340 tors. eta vs tors. theta energy: -50.732 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -600.667570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.667570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.032848 (E_RNA) where: Base-Base interactions energy: -429.725 where: short stacking energy: -162.853 Base-Backbone interact. energy: -0.122 local terms energy: -171.381957 where: bonds (distance) C4'-P energy: -31.811 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -34.807 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: -49.743 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -582.012080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.012080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.436773 (E_RNA) where: Base-Base interactions energy: -433.023 where: short stacking energy: -167.173 Base-Backbone interact. energy: -0.786 local terms energy: -150.129494 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -30.543 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -47.858 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.502 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -557.072825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.072825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.707628 (E_RNA) where: Base-Base interactions energy: -404.880 where: short stacking energy: -145.424 Base-Backbone interact. energy: 0.682 local terms energy: -153.510159 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -29.500 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -26.119 tors. eta vs tors. theta energy: -39.277 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -527.400083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.400083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.972379 (E_RNA) where: Base-Base interactions energy: -393.847 where: short stacking energy: -146.354 Base-Backbone interact. energy: -0.758 local terms energy: -135.368130 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -21.342 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -38.711 Dist. restrs. and SS energy: 2.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -534.925252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.925252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.459450 (E_RNA) where: Base-Base interactions energy: -391.635 where: short stacking energy: -140.944 Base-Backbone interact. energy: -0.007 local terms energy: -144.818372 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -25.850 flat angles P-C4'-P energy: -26.196 tors. eta vs tors. theta energy: -42.247 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -483.577141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.577141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.934092 (E_RNA) where: Base-Base interactions energy: -351.380 where: short stacking energy: -127.952 Base-Backbone interact. energy: -0.223 local terms energy: -134.330980 where: bonds (distance) C4'-P energy: -29.129 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -27.613 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -33.595 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: 8, replica: 7 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -512.442574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.442574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.942027 (E_RNA) where: Base-Base interactions energy: -398.191 where: short stacking energy: -145.485 Base-Backbone interact. energy: 3.794 local terms energy: -118.544352 where: bonds (distance) C4'-P energy: -18.045 bonds (distance) P-C4' energy: -15.356 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -18.677 tors. eta vs tors. theta energy: -38.417 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -491.412037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.412037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.839660 (E_RNA) where: Base-Base interactions energy: -370.306 where: short stacking energy: -130.556 Base-Backbone interact. energy: -1.379 local terms energy: -122.615352 where: bonds (distance) C4'-P energy: -14.981 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -24.066 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -35.998 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.461 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -493.424890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.424890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.021563 (E_RNA) where: Base-Base interactions energy: -358.932 where: short stacking energy: -124.444 Base-Backbone interact. energy: 0.416 local terms energy: -137.505412 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -23.202 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -37.785 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: 1, replica: 8 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -596.895185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.895185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.924765 (E_RNA) where: Base-Base interactions energy: -432.151 where: short stacking energy: -161.475 Base-Backbone interact. energy: -0.249 local terms energy: -164.525318 where: bonds (distance) C4'-P energy: -29.324 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -49.821 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -591.262494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.262494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.449588 (E_RNA) where: Base-Base interactions energy: -427.380 where: short stacking energy: -161.923 Base-Backbone interact. energy: -0.001 local terms energy: -164.068875 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -31.339 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -51.715 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: 2 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -583.048738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.048738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.087370 (E_RNA) where: Base-Base interactions energy: -437.753 where: short stacking energy: -160.189 Base-Backbone interact. energy: -0.007 local terms energy: -145.327297 where: bonds (distance) C4'-P energy: -17.781 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -50.868 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -540.277282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.277282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.775149 (E_RNA) where: Base-Base interactions energy: -396.941 where: short stacking energy: -139.508 Base-Backbone interact. energy: 2.972 local terms energy: -146.806206 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -31.875 flat angles C4'-P-C4' energy: -33.547 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -35.738 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -529.956727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.956727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.247379 (E_RNA) where: Base-Base interactions energy: -391.458 where: short stacking energy: -139.315 Base-Backbone interact. energy: -1.159 local terms energy: -139.011560 where: bonds (distance) C4'-P energy: -24.242 bonds (distance) P-C4' energy: -21.667 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -37.697 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -538.554775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.554775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.144940 (E_RNA) where: Base-Base interactions energy: -400.896 where: short stacking energy: -142.148 Base-Backbone interact. energy: -1.030 local terms energy: -137.219276 where: bonds (distance) C4'-P energy: -17.319 bonds (distance) P-C4' energy: -33.022 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -37.071 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -485.882152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.882152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.692569 (E_RNA) where: Base-Base interactions energy: -363.352 where: short stacking energy: -135.001 Base-Backbone interact. energy: 0.439 local terms energy: -124.779050 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -27.482 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -33.452 Dist. restrs. and SS energy: 1.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -493.581705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.581705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.047277 (E_RNA) where: Base-Base interactions energy: -369.960 where: short stacking energy: -132.671 Base-Backbone interact. energy: -1.609 local terms energy: -124.478579 where: bonds (distance) C4'-P energy: -27.148 bonds (distance) P-C4' energy: -18.047 flat angles C4'-P-C4' energy: -29.036 flat angles P-C4'-P energy: -12.892 tors. eta vs tors. theta energy: -37.356 Dist. restrs. and SS energy: 2.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -477.288636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.288636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.503794 (E_RNA) where: Base-Base interactions energy: -353.313 where: short stacking energy: -129.023 Base-Backbone interact. energy: 1.206 local terms energy: -127.396916 where: bonds (distance) C4'-P energy: -23.760 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -15.600 tors. eta vs tors. theta energy: -35.331 Dist. restrs. and SS energy: 2.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -475.318067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.318067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.261359 (E_RNA) where: Base-Base interactions energy: -360.438 where: short stacking energy: -130.396 Base-Backbone interact. energy: 2.192 local terms energy: -120.352310 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -16.468 flat angles C4'-P-C4' energy: -24.781 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -34.496 Dist. restrs. and SS energy: 1.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.337 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -595.292589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.292589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.430429 (E_RNA) where: Base-Base interactions energy: -429.831 where: short stacking energy: -159.308 Base-Backbone interact. energy: -0.004 local terms energy: -165.595162 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -27.545 tors. eta vs tors. theta energy: -51.663 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: 2 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -586.480857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.480857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.661922 (E_RNA) where: Base-Base interactions energy: -429.796 where: short stacking energy: -164.953 Base-Backbone interact. energy: -0.002 local terms energy: -157.559039 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -27.456 flat angles P-C4'-P energy: -24.968 tors. eta vs tors. theta energy: -49.242 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.696 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -580.952028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.952028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.265437 (E_RNA) where: Base-Base interactions energy: -420.753 where: short stacking energy: -157.743 Base-Backbone interact. energy: -0.003 local terms energy: -160.509306 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -33.267 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -50.649 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -547.900406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.900406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.654169 (E_RNA) where: Base-Base interactions energy: -402.205 where: short stacking energy: -140.506 Base-Backbone interact. energy: -0.528 local terms energy: -145.921750 where: bonds (distance) C4'-P energy: -29.277 bonds (distance) P-C4' energy: -25.253 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -39.307 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -546.668528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.668528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.028555 (E_RNA) where: Base-Base interactions energy: -400.185 where: short stacking energy: -139.540 Base-Backbone interact. energy: 0.484 local terms energy: -147.327556 where: bonds (distance) C4'-P energy: -29.508 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -26.992 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -39.938 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: 3 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -539.976928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.976928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.274627 (E_RNA) where: Base-Base interactions energy: -400.282 where: short stacking energy: -137.508 Base-Backbone interact. energy: 4.780 local terms energy: -144.772027 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -28.412 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -40.634 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -503.324572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.324572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.194601 (E_RNA) where: Base-Base interactions energy: -377.809 where: short stacking energy: -139.885 Base-Backbone interact. energy: -0.374 local terms energy: -126.011477 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -26.623 flat angles P-C4'-P energy: -13.410 tors. eta vs tors. theta energy: -38.452 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: 8, replica: 7 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -509.752404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.752404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.610138 (E_RNA) where: Base-Base interactions energy: -387.034 where: short stacking energy: -136.039 Base-Backbone interact. energy: 6.273 local terms energy: -131.848392 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -23.424 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -37.768 Dist. restrs. and SS energy: 2.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -485.388390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.388390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.768143 (E_RNA) where: Base-Base interactions energy: -368.109 where: short stacking energy: -134.421 Base-Backbone interact. energy: 0.442 local terms energy: -123.101108 where: bonds (distance) C4'-P energy: -17.661 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -27.889 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -33.973 Dist. restrs. and SS energy: 5.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -455.777320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.777320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.957529 (E_RNA) where: Base-Base interactions energy: -350.086 where: short stacking energy: -123.939 Base-Backbone interact. energy: 3.512 local terms energy: -111.384229 where: bonds (distance) C4'-P energy: -14.751 bonds (distance) P-C4' energy: -15.794 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -12.744 tors. eta vs tors. theta energy: -38.695 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: 2 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -594.170212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.170212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.272203 (E_RNA) where: Base-Base interactions energy: -432.763 where: short stacking energy: -163.711 Base-Backbone interact. energy: -0.001 local terms energy: -161.508508 where: bonds (distance) C4'-P energy: -29.176 bonds (distance) P-C4' energy: -32.510 flat angles C4'-P-C4' energy: -27.197 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -49.159 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -581.408865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.408865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.709293 (E_RNA) where: Base-Base interactions energy: -427.288 where: short stacking energy: -159.114 Base-Backbone interact. energy: -0.575 local terms energy: -153.845705 where: bonds (distance) C4'-P energy: -20.104 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -26.640 tors. eta vs tors. theta energy: -50.135 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -557.905471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.905471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.561214 (E_RNA) where: Base-Base interactions energy: -408.150 where: short stacking energy: -146.998 Base-Backbone interact. energy: 0.023 local terms energy: -150.434198 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -33.596 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -25.917 tors. eta vs tors. theta energy: -39.324 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -572.393848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.393848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.769855 (E_RNA) where: Base-Base interactions energy: -417.736 where: short stacking energy: -155.285 Base-Backbone interact. energy: -0.002 local terms energy: -155.031464 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -49.808 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -552.945573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.945573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.260961 (E_RNA) where: Base-Base interactions energy: -412.587 where: short stacking energy: -145.898 Base-Backbone interact. energy: -0.817 local terms energy: -139.856706 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -21.081 flat angles C4'-P-C4' energy: -33.687 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -37.879 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -527.455416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.455416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.457972 (E_RNA) where: Base-Base interactions energy: -394.631 where: short stacking energy: -141.879 Base-Backbone interact. energy: 1.299 local terms energy: -135.126162 where: bonds (distance) C4'-P energy: -22.096 bonds (distance) P-C4' energy: -20.808 flat angles C4'-P-C4' energy: -28.548 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -39.879 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: 7, replica: 7 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -537.369756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.369756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.729628 (E_RNA) where: Base-Base interactions energy: -409.398 where: short stacking energy: -150.718 Base-Backbone interact. energy: 0.907 local terms energy: -129.238090 where: bonds (distance) C4'-P energy: -18.770 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -25.784 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -39.955 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: 6 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -499.032057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.032057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.443609 (E_RNA) where: Base-Base interactions energy: -373.201 where: short stacking energy: -136.782 Base-Backbone interact. energy: 1.979 local terms energy: -129.221895 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -15.389 tors. eta vs tors. theta energy: -35.852 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -485.636638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.636638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.655964 (E_RNA) where: Base-Base interactions energy: -359.853 where: short stacking energy: -131.434 Base-Backbone interact. energy: -0.853 local terms energy: -127.950876 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -15.310 tors. eta vs tors. theta energy: -35.238 Dist. restrs. and SS energy: 3.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -448.925470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.925470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.058887 (E_RNA) where: Base-Base interactions energy: -339.684 where: short stacking energy: -122.029 Base-Backbone interact. energy: -1.460 local terms energy: -116.005913 where: bonds (distance) C4'-P energy: -15.952 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -17.462 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: -34.923 Dist. restrs. and SS energy: 7.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.091 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -600.842759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.842759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.987968 (E_RNA) where: Base-Base interactions energy: -437.117 where: short stacking energy: -162.872 Base-Backbone interact. energy: -0.936 local terms energy: -163.069873 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -31.391 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -52.097 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -566.512549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.512549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.667717 (E_RNA) where: Base-Base interactions energy: -429.488 where: short stacking energy: -150.560 Base-Backbone interact. energy: 3.425 local terms energy: -140.604288 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -39.497 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -579.049630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.049630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.129895 (E_RNA) where: Base-Base interactions energy: -427.409 where: short stacking energy: -161.933 Base-Backbone interact. energy: -0.041 local terms energy: -151.680146 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -25.251 flat angles P-C4'-P energy: -26.050 tors. eta vs tors. theta energy: -48.310 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -578.683067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.683067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.973424 (E_RNA) where: Base-Base interactions energy: -423.894 where: short stacking energy: -156.088 Base-Backbone interact. energy: -0.029 local terms energy: -155.050275 where: bonds (distance) C4'-P energy: -31.255 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -49.269 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: 3 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -546.870046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.870046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.466616 (E_RNA) where: Base-Base interactions energy: -409.778 where: short stacking energy: -146.597 Base-Backbone interact. energy: 0.682 local terms energy: -138.370836 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -30.600 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -16.178 tors. eta vs tors. theta energy: -40.420 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: 7 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -538.441713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.441713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.014944 (E_RNA) where: Base-Base interactions energy: -400.383 where: short stacking energy: -140.445 Base-Backbone interact. energy: -0.443 local terms energy: -138.188500 where: bonds (distance) C4'-P energy: -29.940 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -26.239 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -37.524 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: 4 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -526.359297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.359297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.492213 (E_RNA) where: Base-Base interactions energy: -390.296 where: short stacking energy: -129.834 Base-Backbone interact. energy: 0.341 local terms energy: -138.099605 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -22.572 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -39.859 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -491.736022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.736022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.801349 (E_RNA) where: Base-Base interactions energy: -369.654 where: short stacking energy: -133.883 Base-Backbone interact. energy: 0.539 local terms energy: -124.686135 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -19.355 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -34.441 Dist. restrs. and SS energy: 2.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -502.409325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.409325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.209209 (E_RNA) where: Base-Base interactions energy: -371.232 where: short stacking energy: -138.931 Base-Backbone interact. energy: 0.748 local terms energy: -134.986546 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -19.205 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -38.111 Dist. restrs. and SS energy: 2.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -476.617596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.617596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.772976 (E_RNA) where: Base-Base interactions energy: -354.563 where: short stacking energy: -123.539 Base-Backbone interact. energy: -1.014 local terms energy: -126.931716 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -25.676 flat angles P-C4'-P energy: -16.044 tors. eta vs tors. theta energy: -34.495 Dist. restrs. and SS energy: 5.155 (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: 2 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -598.483566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.483566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.602393 (E_RNA) where: Base-Base interactions energy: -437.269 where: short stacking energy: -164.459 Base-Backbone interact. energy: -0.045 local terms energy: -161.704594 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -28.799 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -26.973 tors. eta vs tors. theta energy: -51.606 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -561.263971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.263971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.668964 (E_RNA) where: Base-Base interactions energy: -415.916 where: short stacking energy: -151.841 Base-Backbone interact. energy: -0.003 local terms energy: -145.750099 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -32.062 flat angles C4'-P-C4' energy: -25.511 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -38.446 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: 3, replica: 10 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -568.473110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.473110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.947743 (E_RNA) where: Base-Base interactions energy: -417.497 where: short stacking energy: -150.731 Base-Backbone interact. energy: -0.028 local terms energy: -151.423006 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -24.549 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -48.281 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -562.676502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.676502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.868499 (E_RNA) where: Base-Base interactions energy: -411.135 where: short stacking energy: -149.577 Base-Backbone interact. energy: -0.024 local terms energy: -151.709159 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -48.249 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: 472 Temperature: 1.100000 Total energy: -540.711449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.711449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.282188 (E_RNA) where: Base-Base interactions energy: -395.045 where: short stacking energy: -145.304 Base-Backbone interact. energy: -0.552 local terms energy: -145.913003 where: bonds (distance) C4'-P energy: -28.734 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -33.842 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -38.911 Dist. restrs. and SS energy: 0.571 (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: 3 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -541.183960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.183960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.887143 (E_RNA) where: Base-Base interactions energy: -404.979 where: short stacking energy: -154.738 Base-Backbone interact. energy: -0.811 local terms energy: -136.097966 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -39.621 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -528.443699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.443699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.749913 (E_RNA) where: Base-Base interactions energy: -383.692 where: short stacking energy: -131.712 Base-Backbone interact. energy: -1.160 local terms energy: -145.595243 where: bonds (distance) C4'-P energy: -16.960 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -43.746 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.697 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -489.659113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.659113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.722154 (E_RNA) where: Base-Base interactions energy: -374.870 where: short stacking energy: -131.718 Base-Backbone interact. energy: 0.004 local terms energy: -116.856087 where: bonds (distance) C4'-P energy: -20.756 bonds (distance) P-C4' energy: -18.322 flat angles C4'-P-C4' energy: -22.414 flat angles P-C4'-P energy: -16.701 tors. eta vs tors. theta energy: -38.663 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: 9 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -473.118646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.118646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.549816 (E_RNA) where: Base-Base interactions energy: -353.890 where: short stacking energy: -121.282 Base-Backbone interact. energy: -0.404 local terms energy: -122.255379 where: bonds (distance) C4'-P energy: -22.783 bonds (distance) P-C4' energy: -21.966 flat angles C4'-P-C4' energy: -22.200 flat angles P-C4'-P energy: -16.179 tors. eta vs tors. theta energy: -39.129 Dist. restrs. and SS energy: 3.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -481.839053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.839053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.925434 (E_RNA) where: Base-Base interactions energy: -355.758 where: short stacking energy: -124.210 Base-Backbone interact. energy: -0.437 local terms energy: -128.095099 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -31.059 flat angles C4'-P-C4' energy: -25.876 flat angles P-C4'-P energy: -14.093 tors. eta vs tors. theta energy: -36.539 Dist. restrs. and SS energy: 2.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -593.538667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.538667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.665147 (E_RNA) where: Base-Base interactions energy: -426.374 where: short stacking energy: -157.529 Base-Backbone interact. energy: -0.088 local terms energy: -167.575918 where: bonds (distance) C4'-P energy: -29.563 bonds (distance) P-C4' energy: -33.377 flat angles C4'-P-C4' energy: -33.086 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -50.240 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -586.420191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.420191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.743759 (E_RNA) where: Base-Base interactions energy: -424.886 where: short stacking energy: -155.749 Base-Backbone interact. energy: -0.007 local terms energy: -161.849969 where: bonds (distance) C4'-P energy: -31.780 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -49.087 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -557.326825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.326825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.740837 (E_RNA) where: Base-Base interactions energy: -416.235 where: short stacking energy: -153.517 Base-Backbone interact. energy: 1.092 local terms energy: -142.597079 where: bonds (distance) C4'-P energy: -19.316 bonds (distance) P-C4' energy: -30.520 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -37.822 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -543.922864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.922864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.340809 (E_RNA) where: Base-Base interactions energy: -406.644 where: short stacking energy: -141.345 Base-Backbone interact. energy: -0.595 local terms energy: -137.101261 where: bonds (distance) C4'-P energy: -20.999 bonds (distance) P-C4' energy: -30.570 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -38.068 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: 473 Temperature: 1.100000 Total energy: -576.160229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.160229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.564676 (E_RNA) where: Base-Base interactions energy: -422.840 where: short stacking energy: -160.039 Base-Backbone interact. energy: -0.239 local terms energy: -153.485310 where: bonds (distance) C4'-P energy: -19.839 bonds (distance) P-C4' energy: -29.295 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -49.747 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: 4 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -527.522862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.522862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.123471 (E_RNA) where: Base-Base interactions energy: -386.157 where: short stacking energy: -140.201 Base-Backbone interact. energy: -0.503 local terms energy: -146.271025 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -26.662 tors. eta vs tors. theta energy: -40.835 Dist. restrs. and SS energy: 2.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.808 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -537.215659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.215659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.767321 (E_RNA) where: Base-Base interactions energy: -400.267 where: short stacking energy: -143.574 Base-Backbone interact. energy: 0.213 local terms energy: -137.713137 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -40.286 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: 8, replica: 5 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -497.543538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.543538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.722593 (E_RNA) where: Base-Base interactions energy: -374.408 where: short stacking energy: -132.077 Base-Backbone interact. energy: -0.910 local terms energy: -123.404491 where: bonds (distance) C4'-P energy: -13.859 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -23.430 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -35.388 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: 9 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -479.639612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.639612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.982104 (E_RNA) where: Base-Base interactions energy: -365.828 where: short stacking energy: -128.527 Base-Backbone interact. energy: -1.692 local terms energy: -115.791867 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -20.806 flat angles C4'-P-C4' energy: -27.862 flat angles P-C4'-P energy: -9.623 tors. eta vs tors. theta energy: -37.464 Dist. restrs. and SS energy: 3.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -450.581188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.581188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.549568 (E_RNA) where: Base-Base interactions energy: -346.837 where: short stacking energy: -124.436 Base-Backbone interact. energy: 1.583 local terms energy: -109.987430 where: bonds (distance) C4'-P energy: -13.912 bonds (distance) P-C4' energy: -16.662 flat angles C4'-P-C4' energy: -26.655 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -37.439 Dist. restrs. and SS energy: 3.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -593.397126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.397126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.483482 (E_RNA) where: Base-Base interactions energy: -437.738 where: short stacking energy: -166.840 Base-Backbone interact. energy: -0.006 local terms energy: -155.739318 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: -48.590 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: 2 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -590.335403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.335403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.396643 (E_RNA) where: Base-Base interactions energy: -424.714 where: short stacking energy: -158.041 Base-Backbone interact. energy: -0.001 local terms energy: -167.405028 where: bonds (distance) C4'-P energy: -30.905 bonds (distance) P-C4' energy: -28.521 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -50.984 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.724 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -562.098071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.098071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.868247 (E_RNA) where: Base-Base interactions energy: -418.868 where: short stacking energy: -153.342 Base-Backbone interact. energy: -0.317 local terms energy: -143.682920 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -23.932 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -40.280 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -549.630679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.630679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.982446 (E_RNA) where: Base-Base interactions energy: -393.868 where: short stacking energy: -150.227 Base-Backbone interact. energy: -0.763 local terms energy: -157.351850 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -33.602 flat angles C4'-P-C4' energy: -34.517 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -39.695 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: 5, replica: 8 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -575.186743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.186743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.343573 (E_RNA) where: Base-Base interactions energy: -418.245 where: short stacking energy: -155.542 Base-Backbone interact. energy: -0.803 local terms energy: -156.295657 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -28.771 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: -51.026 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: 4 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -530.507454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.507454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.586787 (E_RNA) where: Base-Base interactions energy: -400.761 where: short stacking energy: -146.281 Base-Backbone interact. energy: -1.763 local terms energy: -133.358981 where: bonds (distance) C4'-P energy: -16.886 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -38.401 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.296 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -526.699699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.699699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.197193 (E_RNA) where: Base-Base interactions energy: -394.197 where: short stacking energy: -143.603 Base-Backbone interact. energy: 2.445 local terms energy: -135.444490 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -23.889 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: -37.730 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -494.778340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.778340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.374689 (E_RNA) where: Base-Base interactions energy: -363.286 where: short stacking energy: -135.949 Base-Backbone interact. energy: -0.633 local terms energy: -136.455303 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -30.248 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -33.597 Dist. restrs. and SS energy: 5.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -499.119700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.119700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.966198 (E_RNA) where: Base-Base interactions energy: -364.680 where: short stacking energy: -137.130 Base-Backbone interact. energy: -1.062 local terms energy: -136.223581 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -17.390 tors. eta vs tors. theta energy: -37.564 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: 10, replica: 9 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -500.659540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.659540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.224924 (E_RNA) where: Base-Base interactions energy: -367.954 where: short stacking energy: -130.535 Base-Backbone interact. energy: 0.913 local terms energy: -138.542560 where: bonds (distance) C4'-P energy: -17.277 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -27.941 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -41.907 Dist. restrs. and SS energy: 1.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.359 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -601.674569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.674569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.918378 (E_RNA) where: Base-Base interactions energy: -437.289 where: short stacking energy: -165.420 Base-Backbone interact. energy: -0.163 local terms energy: -164.466360 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -30.751 flat angles C4'-P-C4' energy: -33.906 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -48.871 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: 2 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -593.357444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.357444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.513681 (E_RNA) where: Base-Base interactions energy: -435.178 where: short stacking energy: -163.708 Base-Backbone interact. energy: -0.004 local terms energy: -158.331580 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -47.864 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -561.342033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.342033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.045450 (E_RNA) where: Base-Base interactions energy: -416.570 where: short stacking energy: -151.315 Base-Backbone interact. energy: 0.236 local terms energy: -146.710778 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -30.334 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -41.420 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: 4, replica: 8 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -578.325329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.325329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.160048 (E_RNA) where: Base-Base interactions energy: -419.847 where: short stacking energy: -163.767 Base-Backbone interact. energy: -0.635 local terms energy: -158.678036 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -51.766 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: 5, replica: 1 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -539.680713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.680713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.908589 (E_RNA) where: Base-Base interactions energy: -399.862 where: short stacking energy: -146.021 Base-Backbone interact. energy: -0.389 local terms energy: -141.657594 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -33.191 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -37.536 Dist. restrs. and SS energy: 2.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -536.808349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.808349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.281036 (E_RNA) where: Base-Base interactions energy: -395.024 where: short stacking energy: -145.460 Base-Backbone interact. energy: -0.546 local terms energy: -141.710429 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -22.354 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -38.113 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -523.794216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.794216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.898935 (E_RNA) where: Base-Base interactions energy: -387.848 where: short stacking energy: -142.161 Base-Backbone interact. energy: -1.096 local terms energy: -138.866808 where: bonds (distance) C4'-P energy: -27.437 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -27.045 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -36.638 Dist. restrs. and SS energy: 3.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.912 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -512.366459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.366459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.252890 (E_RNA) where: Base-Base interactions energy: -384.507 where: short stacking energy: -135.575 Base-Backbone interact. energy: 1.517 local terms energy: -130.262903 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -35.209 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -481.247161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.247161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.858568 (E_RNA) where: Base-Base interactions energy: -359.364 where: short stacking energy: -120.702 Base-Backbone interact. energy: 1.863 local terms energy: -127.479249 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -10.925 tors. eta vs tors. theta energy: -35.158 Dist. restrs. and SS energy: 2.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.122 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -486.893139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.893139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.645203 (E_RNA) where: Base-Base interactions energy: -368.299 where: short stacking energy: -126.250 Base-Backbone interact. energy: 4.309 local terms energy: -126.961212 where: bonds (distance) C4'-P energy: -19.458 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -27.570 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -35.520 Dist. restrs. and SS energy: 3.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -600.386806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.386806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.995710 (E_RNA) where: Base-Base interactions energy: -438.024 where: short stacking energy: -162.969 Base-Backbone interact. energy: -0.037 local terms energy: -162.934567 where: bonds (distance) C4'-P energy: -28.111 bonds (distance) P-C4' energy: -30.582 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -52.185 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -580.666952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.666952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.236129 (E_RNA) where: Base-Base interactions energy: -422.516 where: short stacking energy: -154.961 Base-Backbone interact. energy: -0.009 local terms energy: -158.710299 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -31.064 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -48.460 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -586.636785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.636785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.037863 (E_RNA) where: Base-Base interactions energy: -425.910 where: short stacking energy: -161.539 Base-Backbone interact. energy: -0.239 local terms energy: -160.889305 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -50.545 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -555.953151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.953151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.592288 (E_RNA) where: Base-Base interactions energy: -418.263 where: short stacking energy: -156.599 Base-Backbone interact. energy: -0.847 local terms energy: -137.482201 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -17.962 tors. eta vs tors. theta energy: -40.511 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -543.963512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.963512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.003545 (E_RNA) where: Base-Base interactions energy: -398.183 where: short stacking energy: -139.519 Base-Backbone interact. energy: -0.546 local terms energy: -147.274829 where: bonds (distance) C4'-P energy: -30.291 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -27.917 flat angles P-C4'-P energy: -19.689 tors. eta vs tors. theta energy: -39.820 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: 6, replica: 1 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -538.497951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.497951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.827385 (E_RNA) where: Base-Base interactions energy: -394.503 where: short stacking energy: -139.514 Base-Backbone interact. energy: 0.741 local terms energy: -145.065507 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -34.082 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -36.472 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -517.403261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.403261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.942038 (E_RNA) where: Base-Base interactions energy: -386.454 where: short stacking energy: -144.843 Base-Backbone interact. energy: 0.708 local terms energy: -133.195795 where: bonds (distance) C4'-P energy: -26.808 bonds (distance) P-C4' energy: -19.486 flat angles C4'-P-C4' energy: -27.753 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -38.371 Dist. restrs. and SS energy: 1.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -509.101300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.101300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.152324 (E_RNA) where: Base-Base interactions energy: -390.304 where: short stacking energy: -145.653 Base-Backbone interact. energy: 5.149 local terms energy: -130.111678 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -26.541 flat angles C4'-P-C4' energy: -22.961 flat angles P-C4'-P energy: -17.379 tors. eta vs tors. theta energy: -39.261 Dist. restrs. and SS energy: 2.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.114 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -492.603327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.603327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.239020 (E_RNA) where: Base-Base interactions energy: -370.693 where: short stacking energy: -138.974 Base-Backbone interact. energy: -1.589 local terms energy: -122.115119 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -17.806 flat angles C4'-P-C4' energy: -25.694 flat angles P-C4'-P energy: -15.788 tors. eta vs tors. theta energy: -38.091 Dist. restrs. and SS energy: 1.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -490.667368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.667368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.333137 (E_RNA) where: Base-Base interactions energy: -372.331 where: short stacking energy: -135.677 Base-Backbone interact. energy: 1.790 local terms energy: -122.032189 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -19.961 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -13.198 tors. eta vs tors. theta energy: -35.700 Dist. restrs. and SS energy: 1.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -602.906545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.906545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.237285 (E_RNA) where: Base-Base interactions energy: -436.421 where: short stacking energy: -161.523 Base-Backbone interact. energy: -0.576 local terms energy: -166.239722 where: bonds (distance) C4'-P energy: -29.630 bonds (distance) P-C4' energy: -30.170 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -51.356 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: 10 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -599.561272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.561272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.685199 (E_RNA) where: Base-Base interactions energy: -430.766 where: short stacking energy: -164.286 Base-Backbone interact. energy: -0.128 local terms energy: -168.791214 where: bonds (distance) C4'-P energy: -29.505 bonds (distance) P-C4' energy: -31.541 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -51.069 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: 8 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -585.766848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.766848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.117391 (E_RNA) where: Base-Base interactions energy: -427.672 where: short stacking energy: -162.358 Base-Backbone interact. energy: -0.001 local terms energy: -158.443947 where: bonds (distance) C4'-P energy: -26.208 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -50.390 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -556.570724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.570724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.013990 (E_RNA) where: Base-Base interactions energy: -411.517 where: short stacking energy: -150.806 Base-Backbone interact. energy: -0.434 local terms energy: -145.063097 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -41.096 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: 3 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -544.678627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.678627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.320008 (E_RNA) where: Base-Base interactions energy: -411.129 where: short stacking energy: -147.420 Base-Backbone interact. energy: -0.091 local terms energy: -134.099783 where: bonds (distance) C4'-P energy: -13.427 bonds (distance) P-C4' energy: -31.013 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -41.930 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: 6, replica: 1 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -533.414853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.414853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.414263 (E_RNA) where: Base-Base interactions energy: -391.514 where: short stacking energy: -137.516 Base-Backbone interact. energy: -0.575 local terms energy: -142.324878 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -32.475 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -16.908 tors. eta vs tors. theta energy: -39.550 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -495.773382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.773382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.144134 (E_RNA) where: Base-Base interactions energy: -363.212 where: short stacking energy: -132.515 Base-Backbone interact. energy: 1.007 local terms energy: -134.939407 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -18.670 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -36.764 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: 8, replica: 4 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -508.442930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.442930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.714500 (E_RNA) where: Base-Base interactions energy: -369.863 where: short stacking energy: -138.196 Base-Backbone interact. energy: -1.823 local terms energy: -140.028759 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -28.024 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -40.247 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: 9, replica: 9 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -477.946478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.946478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.030966 (E_RNA) where: Base-Base interactions energy: -349.217 where: short stacking energy: -122.272 Base-Backbone interact. energy: -0.432 local terms energy: -129.883361 where: bonds (distance) C4'-P energy: -18.070 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -37.482 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -502.661904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.661904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.421396 (E_RNA) where: Base-Base interactions energy: -371.020 where: short stacking energy: -131.874 Base-Backbone interact. energy: 1.001 local terms energy: -134.401909 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -28.901 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -35.530 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: 1, replica: 10 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -601.025665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.025665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.290940 (E_RNA) where: Base-Base interactions energy: -434.497 where: short stacking energy: -161.940 Base-Backbone interact. energy: -0.004 local terms energy: -166.789574 where: bonds (distance) C4'-P energy: -28.357 bonds (distance) P-C4' energy: -30.867 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -27.463 tors. eta vs tors. theta energy: -49.052 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -589.444893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.444893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.556326 (E_RNA) where: Base-Base interactions energy: -434.667 where: short stacking energy: -166.000 Base-Backbone interact. energy: -0.000 local terms energy: -154.888901 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -51.006 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: 7 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -565.845816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.845816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.070863 (E_RNA) where: Base-Base interactions energy: -418.147 where: short stacking energy: -147.094 Base-Backbone interact. energy: 1.648 local terms energy: -149.572409 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -30.772 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -38.641 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: 478 Temperature: 1.050000 Total energy: -576.069863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.069863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.405827 (E_RNA) where: Base-Base interactions energy: -424.731 where: short stacking energy: -161.358 Base-Backbone interact. energy: -0.043 local terms energy: -151.947958 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -48.732 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -541.272021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.272021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.653656 (E_RNA) where: Base-Base interactions energy: -403.184 where: short stacking energy: -141.313 Base-Backbone interact. energy: 0.099 local terms energy: -138.567742 where: bonds (distance) C4'-P energy: -25.586 bonds (distance) P-C4' energy: -22.991 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -39.361 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: 3 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -536.740271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.740271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.829684 (E_RNA) where: Base-Base interactions energy: -408.656 where: short stacking energy: -144.515 Base-Backbone interact. energy: -0.370 local terms energy: -128.804449 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -18.204 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -17.233 tors. eta vs tors. theta energy: -41.246 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: 7, replica: 4 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -523.958103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.958103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.418192 (E_RNA) where: Base-Base interactions energy: -393.127 where: short stacking energy: -141.999 Base-Backbone interact. energy: 2.492 local terms energy: -134.783887 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -27.090 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -39.157 Dist. restrs. and SS energy: 1.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -503.485102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.485102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.330827 (E_RNA) where: Base-Base interactions energy: -379.019 where: short stacking energy: -131.230 Base-Backbone interact. energy: -0.380 local terms energy: -126.287192 where: bonds (distance) C4'-P energy: -15.022 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -24.486 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -39.718 Dist. restrs. and SS energy: 1.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -482.928594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.928594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.074294 (E_RNA) where: Base-Base interactions energy: -367.451 where: short stacking energy: -135.973 Base-Backbone interact. energy: 0.286 local terms energy: -116.908582 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -15.250 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -16.889 tors. eta vs tors. theta energy: -32.595 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: 10, replica: 9 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -487.860694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.860694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.420360 (E_RNA) where: Base-Base interactions energy: -348.479 where: short stacking energy: -121.396 Base-Backbone interact. energy: -0.901 local terms energy: -140.039637 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -31.970 flat angles C4'-P-C4' energy: -22.435 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -37.127 Dist. restrs. and SS energy: 1.560 (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: 10 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -601.241626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.241626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.442764 (E_RNA) where: Base-Base interactions energy: -435.544 where: short stacking energy: -165.985 Base-Backbone interact. energy: -0.166 local terms energy: -165.732008 where: bonds (distance) C4'-P energy: -29.426 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -52.054 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -591.189421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.189421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.245811 (E_RNA) where: Base-Base interactions energy: -425.102 where: short stacking energy: -160.181 Base-Backbone interact. energy: -0.012 local terms energy: -166.236107 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -30.419 flat angles C4'-P-C4' energy: -35.869 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -51.376 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -571.824150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.824150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.277330 (E_RNA) where: Base-Base interactions energy: -423.404 where: short stacking energy: -149.777 Base-Backbone interact. energy: -0.669 local terms energy: -148.204040 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: -40.103 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -584.659432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.659432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.917495 (E_RNA) where: Base-Base interactions energy: -425.692 where: short stacking energy: -158.647 Base-Backbone interact. energy: -0.004 local terms energy: -159.222051 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -27.572 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -51.777 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -547.509385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.509385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.858754 (E_RNA) where: Base-Base interactions energy: -414.490 where: short stacking energy: -152.917 Base-Backbone interact. energy: -0.181 local terms energy: -133.187478 where: bonds (distance) C4'-P energy: -21.886 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -40.374 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: 6, replica: 4 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -535.399077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.399077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.109497 (E_RNA) where: Base-Base interactions energy: -395.547 where: short stacking energy: -139.369 Base-Backbone interact. energy: -2.111 local terms energy: -138.451863 where: bonds (distance) C4'-P energy: -25.335 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -24.505 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -39.725 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: 3 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -533.992158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.992158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.497940 (E_RNA) where: Base-Base interactions energy: -401.575 where: short stacking energy: -139.298 Base-Backbone interact. energy: 2.005 local terms energy: -134.927237 where: bonds (distance) C4'-P energy: -24.535 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -39.839 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -507.759745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.759745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.711960 (E_RNA) where: Base-Base interactions energy: -385.233 where: short stacking energy: -139.965 Base-Backbone interact. energy: 1.880 local terms energy: -127.359279 where: bonds (distance) C4'-P energy: -24.519 bonds (distance) P-C4' energy: -21.527 flat angles C4'-P-C4' energy: -25.275 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: -38.862 Dist. restrs. and SS energy: 2.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -487.226414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.226414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.184856 (E_RNA) where: Base-Base interactions energy: -365.873 where: short stacking energy: -136.533 Base-Backbone interact. energy: 3.066 local terms energy: -127.377848 where: bonds (distance) C4'-P energy: -19.224 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -17.104 tors. eta vs tors. theta energy: -34.978 Dist. restrs. and SS energy: 2.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -494.712618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.712618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.887396 (E_RNA) where: Base-Base interactions energy: -371.821 where: short stacking energy: -130.757 Base-Backbone interact. energy: -0.860 local terms energy: -125.564119 where: bonds (distance) C4'-P energy: -17.054 bonds (distance) P-C4' energy: -24.668 flat angles C4'-P-C4' energy: -25.692 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -37.214 Dist. restrs. and SS energy: 3.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -601.962087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.962087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.273873 (E_RNA) where: Base-Base interactions energy: -438.369 where: short stacking energy: -164.173 Base-Backbone interact. energy: -0.005 local terms energy: -163.899777 where: bonds (distance) C4'-P energy: -30.072 bonds (distance) P-C4' energy: -31.702 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -50.512 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: 2 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -599.802774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.802774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.903421 (E_RNA) where: Base-Base interactions energy: -435.202 where: short stacking energy: -168.485 Base-Backbone interact. energy: -0.279 local terms energy: -164.421853 where: bonds (distance) C4'-P energy: -20.816 bonds (distance) P-C4' energy: -34.091 flat angles C4'-P-C4' energy: -34.212 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -50.426 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -587.107750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.107750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.493514 (E_RNA) where: Base-Base interactions energy: -421.977 where: short stacking energy: -160.049 Base-Backbone interact. energy: -0.010 local terms energy: -167.746361 where: bonds (distance) C4'-P energy: -30.010 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -52.936 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.240 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -550.149269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.149269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.861872 (E_RNA) where: Base-Base interactions energy: -399.839 where: short stacking energy: -145.643 Base-Backbone interact. energy: -0.465 local terms energy: -150.557876 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -32.590 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -38.787 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -555.250667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.250667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.088431 (E_RNA) where: Base-Base interactions energy: -402.541 where: short stacking energy: -140.394 Base-Backbone interact. energy: -1.079 local terms energy: -153.049227 where: bonds (distance) C4'-P energy: -29.142 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -41.167 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -518.451408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.451408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.126064 (E_RNA) where: Base-Base interactions energy: -384.085 where: short stacking energy: -136.122 Base-Backbone interact. energy: 1.797 local terms energy: -136.837866 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -37.055 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: 6 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -512.648816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.648816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.904867 (E_RNA) where: Base-Base interactions energy: -394.810 where: short stacking energy: -143.789 Base-Backbone interact. energy: 0.804 local terms energy: -119.899593 where: bonds (distance) C4'-P energy: -16.297 bonds (distance) P-C4' energy: -18.460 flat angles C4'-P-C4' energy: -23.425 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -41.539 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -525.510043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.510043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.976544 (E_RNA) where: Base-Base interactions energy: -390.173 where: short stacking energy: -136.508 Base-Backbone interact. energy: 1.101 local terms energy: -136.904583 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -27.504 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -39.630 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -488.334599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.334599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.730072 (E_RNA) where: Base-Base interactions energy: -369.547 where: short stacking energy: -132.016 Base-Backbone interact. energy: 1.293 local terms energy: -121.476716 where: bonds (distance) C4'-P energy: -17.721 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -15.754 tors. eta vs tors. theta energy: -35.761 Dist. restrs. and SS energy: 1.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -472.860695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.860695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.614064 (E_RNA) where: Base-Base interactions energy: -340.655 where: short stacking energy: -114.100 Base-Backbone interact. energy: -0.736 local terms energy: -137.222951 where: bonds (distance) C4'-P energy: -28.211 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -28.087 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -37.036 Dist. restrs. and SS energy: 5.753 (S_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: 481 Temperature: 0.900000 Total energy: -602.102550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.102550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.321102 (E_RNA) where: Base-Base interactions energy: -444.185 where: short stacking energy: -172.101 Base-Backbone interact. energy: -0.015 local terms energy: -158.121451 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -35.903 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -49.445 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: 2 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -590.722337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.722337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.125167 (E_RNA) where: Base-Base interactions energy: -429.386 where: short stacking energy: -158.538 Base-Backbone interact. energy: -0.001 local terms energy: -161.739045 where: bonds (distance) C4'-P energy: -29.637 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -49.203 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -580.797094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.797094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.007619 (E_RNA) where: Base-Base interactions energy: -428.806 where: short stacking energy: -164.620 Base-Backbone interact. energy: -0.011 local terms energy: -152.190789 where: bonds (distance) C4'-P energy: -17.740 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -50.009 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: 4 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -553.604555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.604555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.666344 (E_RNA) where: Base-Base interactions energy: -407.748 where: short stacking energy: -149.573 Base-Backbone interact. energy: -0.718 local terms energy: -147.414070 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -26.805 tors. eta vs tors. theta energy: -43.315 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.213 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -546.340038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.340038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.554553 (E_RNA) where: Base-Base interactions energy: -406.327 where: short stacking energy: -143.608 Base-Backbone interact. energy: 0.265 local terms energy: -141.492770 where: bonds (distance) C4'-P energy: -29.939 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -21.456 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -40.864 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -524.534757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.534757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.220271 (E_RNA) where: Base-Base interactions energy: -388.136 where: short stacking energy: -138.696 Base-Backbone interact. energy: 0.201 local terms energy: -138.285486 where: bonds (distance) C4'-P energy: -30.022 bonds (distance) P-C4' energy: -23.245 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -37.352 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: 7, replica: 1 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -502.702657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.702657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.946515 (E_RNA) where: Base-Base interactions energy: -377.654 where: short stacking energy: -131.519 Base-Backbone interact. energy: 1.301 local terms energy: -129.593856 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -5.759 tors. eta vs tors. theta energy: -38.083 Dist. restrs. and SS energy: 3.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -523.462750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.462750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.436252 (E_RNA) where: Base-Base interactions energy: -388.100 where: short stacking energy: -137.811 Base-Backbone interact. energy: -1.103 local terms energy: -135.233451 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -21.853 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -39.401 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -473.583730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.583730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.130630 (E_RNA) where: Base-Base interactions energy: -344.435 where: short stacking energy: -126.966 Base-Backbone interact. energy: -0.912 local terms energy: -141.783460 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -28.964 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -36.583 Dist. restrs. and SS energy: 13.547 (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: 5 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -456.042316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.042316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.643535 (E_RNA) where: Base-Base interactions energy: -335.627 where: short stacking energy: -123.356 Base-Backbone interact. energy: -2.180 local terms energy: -126.656493 where: bonds (distance) C4'-P energy: -15.960 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -27.482 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: -40.515 Dist. restrs. and SS energy: 4.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.819 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -606.861728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.861728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.143502 (E_RNA) where: Base-Base interactions energy: -440.501 where: short stacking energy: -168.848 Base-Backbone interact. energy: -0.002 local terms energy: -166.640235 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -31.405 flat angles C4'-P-C4' energy: -33.816 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -50.155 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: 10 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -590.539247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.539247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.012146 (E_RNA) where: Base-Base interactions energy: -420.348 where: short stacking energy: -157.406 Base-Backbone interact. energy: -0.002 local terms energy: -170.662237 where: bonds (distance) C4'-P energy: -33.157 bonds (distance) P-C4' energy: -32.598 flat angles C4'-P-C4' energy: -33.443 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -51.236 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: 482 Temperature: 1.000000 Total energy: -581.622027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.622027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.987567 (E_RNA) where: Base-Base interactions energy: -427.845 where: short stacking energy: -163.236 Base-Backbone interact. energy: -0.060 local terms energy: -154.082344 where: bonds (distance) C4'-P energy: -20.103 bonds (distance) P-C4' energy: -30.416 flat angles C4'-P-C4' energy: -33.557 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -49.553 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -555.955455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.955455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.184882 (E_RNA) where: Base-Base interactions energy: -405.147 where: short stacking energy: -147.034 Base-Backbone interact. energy: -1.741 local terms energy: -149.495546 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -33.131 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -42.144 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -522.331453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.331453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.241100 (E_RNA) where: Base-Base interactions energy: -401.042 where: short stacking energy: -144.231 Base-Backbone interact. energy: -0.059 local terms energy: -126.140510 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -19.210 flat angles C4'-P-C4' energy: -23.008 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -35.440 Dist. restrs. and SS energy: 4.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -545.852595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.852595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.138052 (E_RNA) where: Base-Base interactions energy: -418.095 where: short stacking energy: -148.648 Base-Backbone interact. energy: 2.030 local terms energy: -130.072354 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -29.697 flat angles C4'-P-C4' energy: -24.609 flat angles P-C4'-P energy: -14.558 tors. eta vs tors. theta energy: -37.360 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: 3 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -509.313466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.313466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.084724 (E_RNA) where: Base-Base interactions energy: -382.968 where: short stacking energy: -135.971 Base-Backbone interact. energy: 0.428 local terms energy: -130.208254 where: bonds (distance) C4'-P energy: -19.391 bonds (distance) P-C4' energy: -21.283 flat angles C4'-P-C4' energy: -34.315 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -35.900 Dist. restrs. and SS energy: 2.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -528.085673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.085673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.385403 (E_RNA) where: Base-Base interactions energy: -404.558 where: short stacking energy: -142.118 Base-Backbone interact. energy: 2.082 local terms energy: -125.908869 where: bonds (distance) C4'-P energy: -28.157 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -22.561 flat angles P-C4'-P energy: -15.911 tors. eta vs tors. theta energy: -35.545 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -489.804314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.804314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.618395 (E_RNA) where: Base-Base interactions energy: -363.378 where: short stacking energy: -129.154 Base-Backbone interact. energy: -0.656 local terms energy: -127.584346 where: bonds (distance) C4'-P energy: -14.515 bonds (distance) P-C4' energy: -21.107 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -40.286 Dist. restrs. and SS energy: 1.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -470.890792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.890792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.932123 (E_RNA) where: Base-Base interactions energy: -348.918 where: short stacking energy: -116.593 Base-Backbone interact. energy: 0.760 local terms energy: -123.774594 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -22.136 flat angles C4'-P-C4' energy: -26.748 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -35.293 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -596.414309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.414309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.794718 (E_RNA) where: Base-Base interactions energy: -430.034 where: short stacking energy: -170.646 Base-Backbone interact. energy: -0.001 local terms energy: -166.760045 where: bonds (distance) C4'-P energy: -31.099 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -34.252 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -50.609 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -586.300608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.300608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.593694 (E_RNA) where: Base-Base interactions energy: -434.438 where: short stacking energy: -165.590 Base-Backbone interact. energy: -0.005 local terms energy: -152.798061 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -33.127 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -50.643 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -581.375199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.375199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.136434 (E_RNA) where: Base-Base interactions energy: -425.541 where: short stacking energy: -162.549 Base-Backbone interact. energy: -0.304 local terms energy: -156.292210 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -33.188 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -47.002 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -551.724110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.724110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.413030 (E_RNA) where: Base-Base interactions energy: -411.159 where: short stacking energy: -153.987 Base-Backbone interact. energy: -0.727 local terms energy: -141.527649 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -17.179 tors. eta vs tors. theta energy: -38.033 Dist. restrs. and SS energy: 1.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -540.947543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.947543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.398764 (E_RNA) where: Base-Base interactions energy: -407.334 where: short stacking energy: -145.023 Base-Backbone interact. energy: -1.526 local terms energy: -132.985143 where: bonds (distance) C4'-P energy: -23.914 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -27.314 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -40.113 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -533.041750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.041750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.650227 (E_RNA) where: Base-Base interactions energy: -406.048 where: short stacking energy: -145.862 Base-Backbone interact. energy: -0.126 local terms energy: -127.989957 where: bonds (distance) C4'-P energy: -13.243 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -39.853 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -529.556435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.556435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.954803 (E_RNA) where: Base-Base interactions energy: -404.758 where: short stacking energy: -140.237 Base-Backbone interact. energy: -0.982 local terms energy: -124.215392 where: bonds (distance) C4'-P energy: -16.807 bonds (distance) P-C4' energy: -21.106 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -37.194 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -503.717317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.717317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.791066 (E_RNA) where: Base-Base interactions energy: -375.478 where: short stacking energy: -134.915 Base-Backbone interact. energy: -0.137 local terms energy: -129.176675 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -27.212 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: -37.599 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -501.240644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.240644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.405656 (E_RNA) where: Base-Base interactions energy: -362.405 where: short stacking energy: -133.032 Base-Backbone interact. energy: -0.105 local terms energy: -142.896013 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -39.537 Dist. restrs. and SS energy: 4.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -483.334664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.334664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.586987 (E_RNA) where: Base-Base interactions energy: -365.195 where: short stacking energy: -131.078 Base-Backbone interact. energy: -0.472 local terms energy: -122.919391 where: bonds (distance) C4'-P energy: -13.342 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -20.679 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -40.613 Dist. restrs. and SS energy: 5.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -596.858458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.858458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.926880 (E_RNA) where: Base-Base interactions energy: -435.521 where: short stacking energy: -163.897 Base-Backbone interact. energy: -0.699 local terms energy: -160.707573 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -33.085 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -25.191 tors. eta vs tors. theta energy: -47.886 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -583.509840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.509840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.105568 (E_RNA) where: Base-Base interactions energy: -429.631 where: short stacking energy: -161.527 Base-Backbone interact. energy: -0.045 local terms energy: -156.113610 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -34.103 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -49.507 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.684 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -578.526253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.526253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.106037 (E_RNA) where: Base-Base interactions energy: -428.975 where: short stacking energy: -154.371 Base-Backbone interact. energy: -0.243 local terms energy: -149.888384 where: bonds (distance) C4'-P energy: -24.378 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -28.040 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -49.870 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: 4, replica: 6 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -551.069574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.069574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.421392 (E_RNA) where: Base-Base interactions energy: -407.126 where: short stacking energy: -148.624 Base-Backbone interact. energy: -0.137 local terms energy: -145.220833 where: bonds (distance) C4'-P energy: -26.029 bonds (distance) P-C4' energy: -30.942 flat angles C4'-P-C4' energy: -25.911 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -37.591 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -534.931930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.931930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.532353 (E_RNA) where: Base-Base interactions energy: -410.919 where: short stacking energy: -146.468 Base-Backbone interact. energy: 3.278 local terms energy: -128.635530 where: bonds (distance) C4'-P energy: -15.895 bonds (distance) P-C4' energy: -20.829 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -38.895 Dist. restrs. and SS energy: 0.600 (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: 484 Temperature: 1.150000 Total energy: -536.122143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.122143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.619558 (E_RNA) where: Base-Base interactions energy: -407.623 where: short stacking energy: -147.585 Base-Backbone interact. energy: 0.481 local terms energy: -131.055923 where: bonds (distance) C4'-P energy: -13.131 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -39.725 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.578 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -527.631205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.631205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.542212 (E_RNA) where: Base-Base interactions energy: -381.661 where: short stacking energy: -137.026 Base-Backbone interact. energy: -1.149 local terms energy: -146.731882 where: bonds (distance) C4'-P energy: -30.958 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -41.660 Dist. restrs. and SS energy: 1.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -504.806756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.806756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.685029 (E_RNA) where: Base-Base interactions energy: -381.591 where: short stacking energy: -147.028 Base-Backbone interact. energy: -0.158 local terms energy: -125.936047 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -21.569 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: -35.135 Dist. restrs. and SS energy: 2.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -490.492368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.492368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.517479 (E_RNA) where: Base-Base interactions energy: -368.799 where: short stacking energy: -129.486 Base-Backbone interact. energy: -1.562 local terms energy: -123.156237 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -23.621 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -37.607 Dist. restrs. and SS energy: 3.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -495.518786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.518786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.126298 (E_RNA) where: Base-Base interactions energy: -371.122 where: short stacking energy: -131.082 Base-Backbone interact. energy: -0.238 local terms energy: -124.766763 where: bonds (distance) C4'-P energy: -24.518 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -20.226 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -35.783 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -602.492194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.492194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.150720 (E_RNA) where: Base-Base interactions energy: -432.793 where: short stacking energy: -163.900 Base-Backbone interact. energy: -0.124 local terms energy: -170.234181 where: bonds (distance) C4'-P energy: -30.809 bonds (distance) P-C4' energy: -32.633 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -50.636 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -584.043186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.043186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.269507 (E_RNA) where: Base-Base interactions energy: -422.723 where: short stacking energy: -157.935 Base-Backbone interact. energy: -0.535 local terms energy: -161.011839 where: bonds (distance) C4'-P energy: -28.245 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -32.929 flat angles P-C4'-P energy: -25.667 tors. eta vs tors. theta energy: -47.433 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: 8 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -588.848475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.848475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.029458 (E_RNA) where: Base-Base interactions energy: -432.861 where: short stacking energy: -166.387 Base-Backbone interact. energy: -0.421 local terms energy: -156.367652 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -27.547 tors. eta vs tors. theta energy: -50.447 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.620 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -555.729885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.729885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.172202 (E_RNA) where: Base-Base interactions energy: -409.595 where: short stacking energy: -150.741 Base-Backbone interact. energy: 2.207 local terms energy: -148.957490 where: bonds (distance) C4'-P energy: -22.580 bonds (distance) P-C4' energy: -31.962 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -41.635 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -538.124900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.124900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.475817 (E_RNA) where: Base-Base interactions energy: -400.936 where: short stacking energy: -141.614 Base-Backbone interact. energy: 0.818 local terms energy: -141.964391 where: bonds (distance) C4'-P energy: -22.242 bonds (distance) P-C4' energy: -30.967 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -38.798 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.606 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -528.913098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.913098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.445478 (E_RNA) where: Base-Base interactions energy: -381.042 where: short stacking energy: -138.339 Base-Backbone interact. energy: -3.097 local terms energy: -145.306492 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -27.500 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -40.004 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -545.102099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.102099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.601169 (E_RNA) where: Base-Base interactions energy: -409.702 where: short stacking energy: -141.755 Base-Backbone interact. energy: -0.718 local terms energy: -135.180251 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -20.748 flat angles C4'-P-C4' energy: -25.937 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -41.650 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: 8, replica: 5 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -507.722988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.722988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.757682 (E_RNA) where: Base-Base interactions energy: -370.858 where: short stacking energy: -139.062 Base-Backbone interact. energy: -0.734 local terms energy: -139.165297 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -35.850 Dist. restrs. and SS energy: 3.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -471.136573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.136573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.476471 (E_RNA) where: Base-Base interactions energy: -352.282 where: short stacking energy: -133.116 Base-Backbone interact. energy: -0.137 local terms energy: -120.057558 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -23.578 flat angles P-C4'-P energy: -15.267 tors. eta vs tors. theta energy: -33.948 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: 1 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -482.970863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.970863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.913581 (E_RNA) where: Base-Base interactions energy: -362.504 where: short stacking energy: -131.862 Base-Backbone interact. energy: 0.137 local terms energy: -124.545973 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -20.027 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -15.461 tors. eta vs tors. theta energy: -36.247 Dist. restrs. and SS energy: 3.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -603.715784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.715784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.018888 (E_RNA) where: Base-Base interactions energy: -437.470 where: short stacking energy: -164.558 Base-Backbone interact. energy: -0.242 local terms energy: -166.306550 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -31.415 flat angles C4'-P-C4' energy: -34.428 flat angles P-C4'-P energy: -25.727 tors. eta vs tors. theta energy: -50.158 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: 10 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -584.038618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.038618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.565255 (E_RNA) where: Base-Base interactions energy: -424.371 where: short stacking energy: -164.273 Base-Backbone interact. energy: -0.002 local terms energy: -160.192537 where: bonds (distance) C4'-P energy: -30.275 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -49.157 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: 3, replica: 8 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -580.594288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.594288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.801049 (E_RNA) where: Base-Base interactions energy: -429.448 where: short stacking energy: -165.779 Base-Backbone interact. energy: -0.001 local terms energy: -151.556255 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -25.338 flat angles C4'-P-C4' energy: -35.014 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -48.903 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -552.788951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.788951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.653703 (E_RNA) where: Base-Base interactions energy: -413.510 where: short stacking energy: -148.262 Base-Backbone interact. energy: 2.097 local terms energy: -142.240444 where: bonds (distance) C4'-P energy: -29.738 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -38.183 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -540.774784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.774784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.127738 (E_RNA) where: Base-Base interactions energy: -404.797 where: short stacking energy: -148.898 Base-Backbone interact. energy: -1.528 local terms energy: -136.473084 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -40.412 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -529.921751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.921751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.672438 (E_RNA) where: Base-Base interactions energy: -390.062 where: short stacking energy: -137.602 Base-Backbone interact. energy: 2.724 local terms energy: -143.334594 where: bonds (distance) C4'-P energy: -24.812 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -40.010 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -520.319542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.319542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.556865 (E_RNA) where: Base-Base interactions energy: -390.676 where: short stacking energy: -142.939 Base-Backbone interact. energy: -0.461 local terms energy: -130.420164 where: bonds (distance) C4'-P energy: -25.044 bonds (distance) P-C4' energy: -32.247 flat angles C4'-P-C4' energy: -17.496 flat angles P-C4'-P energy: -16.974 tors. eta vs tors. theta energy: -38.659 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: 8, replica: 3 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -516.094597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.094597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.085840 (E_RNA) where: Base-Base interactions energy: -374.209 where: short stacking energy: -138.385 Base-Backbone interact. energy: -0.993 local terms energy: -141.883311 where: bonds (distance) C4'-P energy: -30.415 bonds (distance) P-C4' energy: -24.379 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -36.855 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -497.915907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.915907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.063743 (E_RNA) where: Base-Base interactions energy: -364.958 where: short stacking energy: -136.018 Base-Backbone interact. energy: -1.142 local terms energy: -134.963894 where: bonds (distance) C4'-P energy: -18.766 bonds (distance) P-C4' energy: -30.056 flat angles C4'-P-C4' energy: -33.976 flat angles P-C4'-P energy: -15.544 tors. eta vs tors. theta energy: -36.622 Dist. restrs. and SS energy: 3.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -472.905967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.905967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.043275 (E_RNA) where: Base-Base interactions energy: -356.678 where: short stacking energy: -126.132 Base-Backbone interact. energy: 2.299 local terms energy: -120.128098 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -18.477 flat angles C4'-P-C4' energy: -21.100 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -35.086 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -598.460581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.460581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.795652 (E_RNA) where: Base-Base interactions energy: -432.687 where: short stacking energy: -164.473 Base-Backbone interact. energy: -0.005 local terms energy: -166.103106 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -36.239 flat angles P-C4'-P energy: -25.486 tors. eta vs tors. theta energy: -50.192 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -598.990131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.990131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.326495 (E_RNA) where: Base-Base interactions energy: -434.026 where: short stacking energy: -163.439 Base-Backbone interact. energy: -0.008 local terms energy: -165.292681 where: bonds (distance) C4'-P energy: -28.424 bonds (distance) P-C4' energy: -32.358 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -25.201 tors. eta vs tors. theta energy: -49.097 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -574.834513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.834513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.378173 (E_RNA) where: Base-Base interactions energy: -420.836 where: short stacking energy: -157.723 Base-Backbone interact. energy: -0.045 local terms energy: -155.197366 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -48.185 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.700 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -542.789054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.789054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.817131 (E_RNA) where: Base-Base interactions energy: -396.314 where: short stacking energy: -142.554 Base-Backbone interact. energy: -0.472 local terms energy: -148.031204 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -30.987 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: -41.388 Dist. restrs. and SS energy: 2.028 (S_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: 487 Temperature: 1.100000 Total energy: -540.378502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.378502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.916907 (E_RNA) where: Base-Base interactions energy: -405.137 where: short stacking energy: -147.407 Base-Backbone interact. energy: 1.093 local terms energy: -138.017575 where: bonds (distance) C4'-P energy: -20.366 bonds (distance) P-C4' energy: -29.172 flat angles C4'-P-C4' energy: -28.066 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -41.322 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.144 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -529.643613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.643613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.430637 (E_RNA) where: Base-Base interactions energy: -399.431 where: short stacking energy: -144.243 Base-Backbone interact. energy: 0.845 local terms energy: -131.844192 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -23.453 flat angles C4'-P-C4' energy: -25.506 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -40.296 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: 7, replica: 5 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -525.551813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.551813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.708709 (E_RNA) where: Base-Base interactions energy: -385.053 where: short stacking energy: -133.971 Base-Backbone interact. energy: -0.899 local terms energy: -140.756878 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -34.293 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -16.613 tors. eta vs tors. theta energy: -38.041 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: 487 Temperature: 1.250000 Total energy: -503.671572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.671572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.344772 (E_RNA) where: Base-Base interactions energy: -371.041 where: short stacking energy: -128.985 Base-Backbone interact. energy: -0.042 local terms energy: -134.261617 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -22.924 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -37.155 Dist. restrs. and SS energy: 1.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -503.261952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.261952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.897903 (E_RNA) where: Base-Base interactions energy: -370.040 where: short stacking energy: -135.942 Base-Backbone interact. energy: 1.806 local terms energy: -136.663814 where: bonds (distance) C4'-P energy: -22.568 bonds (distance) P-C4' energy: -22.797 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -38.765 Dist. restrs. and SS energy: 1.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -475.366233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.366233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.806297 (E_RNA) where: Base-Base interactions energy: -358.036 where: short stacking energy: -123.088 Base-Backbone interact. energy: 2.312 local terms energy: -121.158263 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -17.462 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -15.651 tors. eta vs tors. theta energy: -37.732 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -593.275378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.275378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.768849 (E_RNA) where: Base-Base interactions energy: -428.207 where: short stacking energy: -160.654 Base-Backbone interact. energy: -0.010 local terms energy: -165.551784 where: bonds (distance) C4'-P energy: -27.537 bonds (distance) P-C4' energy: -31.237 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -50.141 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -596.762272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.762272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.116337 (E_RNA) where: Base-Base interactions energy: -439.875 where: short stacking energy: -168.188 Base-Backbone interact. energy: -0.014 local terms energy: -157.226599 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -25.359 tors. eta vs tors. theta energy: -50.950 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -585.467434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.467434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.755598 (E_RNA) where: Base-Base interactions energy: -429.205 where: short stacking energy: -159.748 Base-Backbone interact. energy: -0.284 local terms energy: -156.447878 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -30.921 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -27.698 tors. eta vs tors. theta energy: -47.632 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -551.498490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.498490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.387014 (E_RNA) where: Base-Base interactions energy: -411.287 where: short stacking energy: -146.699 Base-Backbone interact. energy: 0.006 local terms energy: -143.508557 where: bonds (distance) C4'-P energy: -19.247 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -40.438 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.402 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -529.814384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.814384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.626479 (E_RNA) where: Base-Base interactions energy: -394.363 where: short stacking energy: -145.361 Base-Backbone interact. energy: -0.192 local terms energy: -138.056605 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -30.164 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -14.894 tors. eta vs tors. theta energy: -38.275 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.986 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -526.294315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.294315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.571089 (E_RNA) where: Base-Base interactions energy: -396.282 where: short stacking energy: -140.065 Base-Backbone interact. energy: 0.717 local terms energy: -131.075739 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -24.643 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -37.451 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -531.202856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.202856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.865980 (E_RNA) where: Base-Base interactions energy: -393.159 where: short stacking energy: -136.462 Base-Backbone interact. energy: -1.138 local terms energy: -137.770289 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -38.491 Dist. restrs. and SS energy: 0.663 (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: 1 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -500.157052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.157052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.461708 (E_RNA) where: Base-Base interactions energy: -370.518 where: short stacking energy: -126.782 Base-Backbone interact. energy: 2.078 local terms energy: -133.021138 where: bonds (distance) C4'-P energy: -22.515 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -26.904 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -35.890 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: 9, replica: 9 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -497.950890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.950890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.585838 (E_RNA) where: Base-Base interactions energy: -373.014 where: short stacking energy: -137.690 Base-Backbone interact. energy: 0.262 local terms energy: -127.548148 where: bonds (distance) C4'-P energy: -26.944 bonds (distance) P-C4' energy: -13.173 flat angles C4'-P-C4' energy: -26.138 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -40.594 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.714 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -480.566960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.566960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.722131 (E_RNA) where: Base-Base interactions energy: -377.366 where: short stacking energy: -134.431 Base-Backbone interact. energy: -0.171 local terms energy: -105.184454 where: bonds (distance) C4'-P energy: -15.089 bonds (distance) P-C4' energy: -9.888 flat angles C4'-P-C4' energy: -23.914 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: -37.239 Dist. restrs. and SS energy: 2.155 (S_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: 489 Temperature: 0.900000 Total energy: -598.639090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.639090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.838271 (E_RNA) where: Base-Base interactions energy: -431.047 where: short stacking energy: -162.528 Base-Backbone interact. energy: -0.009 local terms energy: -167.782666 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -30.370 flat angles C4'-P-C4' energy: -33.574 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -51.207 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: 8 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -578.161763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.161763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.392280 (E_RNA) where: Base-Base interactions energy: -420.762 where: short stacking energy: -153.444 Base-Backbone interact. energy: -0.001 local terms energy: -160.465281 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -29.785 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -48.227 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.837 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -585.675764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.675764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.959204 (E_RNA) where: Base-Base interactions energy: -428.464 where: short stacking energy: -155.101 Base-Backbone interact. energy: -0.001 local terms energy: -157.493828 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -21.277 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -49.481 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -548.138348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.138348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.428217 (E_RNA) where: Base-Base interactions energy: -408.934 where: short stacking energy: -148.968 Base-Backbone interact. energy: 1.847 local terms energy: -141.340938 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -41.808 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: 6 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -533.070056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.070056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.627388 (E_RNA) where: Base-Base interactions energy: -394.873 where: short stacking energy: -141.230 Base-Backbone interact. energy: 2.675 local terms energy: -143.939841 where: bonds (distance) C4'-P energy: -24.253 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -40.718 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.511 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -532.284309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.284309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.724828 (E_RNA) where: Base-Base interactions energy: -393.901 where: short stacking energy: -139.978 Base-Backbone interact. energy: 0.266 local terms energy: -143.629286 where: bonds (distance) C4'-P energy: -20.750 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -40.578 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.540 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -523.716837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.716837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.463473 (E_RNA) where: Base-Base interactions energy: -393.419 where: short stacking energy: -141.117 Base-Backbone interact. energy: -0.119 local terms energy: -130.925818 where: bonds (distance) C4'-P energy: -18.489 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -39.397 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: 8, replica: 9 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -505.957260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.957260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.653326 (E_RNA) where: Base-Base interactions energy: -385.438 where: short stacking energy: -131.018 Base-Backbone interact. energy: 1.454 local terms energy: -122.960647 where: bonds (distance) C4'-P energy: -17.227 bonds (distance) P-C4' energy: -22.038 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -15.669 tors. eta vs tors. theta energy: -40.371 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -485.059670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.059670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.862590 (E_RNA) where: Base-Base interactions energy: -362.633 where: short stacking energy: -129.597 Base-Backbone interact. energy: -0.282 local terms energy: -126.947950 where: bonds (distance) C4'-P energy: -26.341 bonds (distance) P-C4' energy: -21.130 flat angles C4'-P-C4' energy: -25.756 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -33.696 Dist. restrs. and SS energy: 4.803 (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: 3 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -480.055211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.055211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.412750 (E_RNA) where: Base-Base interactions energy: -344.912 where: short stacking energy: -125.348 Base-Backbone interact. energy: -0.568 local terms energy: -136.932553 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -20.260 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -36.103 Dist. restrs. and SS energy: 2.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -596.903508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.903508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.428079 (E_RNA) where: Base-Base interactions energy: -433.867 where: short stacking energy: -166.381 Base-Backbone interact. energy: -0.004 local terms energy: -163.557775 where: bonds (distance) C4'-P energy: -20.618 bonds (distance) P-C4' energy: -30.339 flat angles C4'-P-C4' energy: -34.200 flat angles P-C4'-P energy: -26.888 tors. eta vs tors. theta energy: -51.513 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: 8 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -586.792783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.792783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.203314 (E_RNA) where: Base-Base interactions energy: -429.161 where: short stacking energy: -161.358 Base-Backbone interact. energy: -0.009 local terms energy: -158.033242 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -50.743 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -581.394702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.394702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.691944 (E_RNA) where: Base-Base interactions energy: -426.095 where: short stacking energy: -163.037 Base-Backbone interact. energy: -0.001 local terms energy: -155.595834 where: bonds (distance) C4'-P energy: -17.718 bonds (distance) P-C4' energy: -31.409 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -52.356 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -544.518681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.518681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.038491 (E_RNA) where: Base-Base interactions energy: -408.132 where: short stacking energy: -146.029 Base-Backbone interact. energy: -0.012 local terms energy: -137.523815 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -38.089 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -549.901248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.901248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.016773 (E_RNA) where: Base-Base interactions energy: -410.374 where: short stacking energy: -149.430 Base-Backbone interact. energy: -1.189 local terms energy: -140.453607 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -26.192 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -41.074 Dist. restrs. and SS energy: 2.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -518.686693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.686693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.099120 (E_RNA) where: Base-Base interactions energy: -400.370 where: short stacking energy: -136.482 Base-Backbone interact. energy: 0.716 local terms energy: -119.445297 where: bonds (distance) C4'-P energy: -16.424 bonds (distance) P-C4' energy: -21.033 flat angles C4'-P-C4' energy: -25.942 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -38.335 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -524.558259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.558259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.170010 (E_RNA) where: Base-Base interactions energy: -385.935 where: short stacking energy: -141.595 Base-Backbone interact. energy: -1.657 local terms energy: -138.577657 where: bonds (distance) C4'-P energy: -32.192 bonds (distance) P-C4' energy: -27.685 flat angles C4'-P-C4' energy: -27.014 flat angles P-C4'-P energy: -14.298 tors. eta vs tors. theta energy: -37.389 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: 8, replica: 9 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -515.383641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.383641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.893187 (E_RNA) where: Base-Base interactions energy: -390.642 where: short stacking energy: -134.076 Base-Backbone interact. energy: 1.912 local terms energy: -127.163179 where: bonds (distance) C4'-P energy: -16.794 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -37.875 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -508.206925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.206925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.821246 (E_RNA) where: Base-Base interactions energy: -387.011 where: short stacking energy: -140.502 Base-Backbone interact. energy: -1.265 local terms energy: -120.754320 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -20.259 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -38.515 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -477.821219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.821219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.584237 (E_RNA) where: Base-Base interactions energy: -356.234 where: short stacking energy: -130.774 Base-Backbone interact. energy: 2.701 local terms energy: -127.050288 where: bonds (distance) C4'-P energy: -20.012 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -24.753 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -38.487 Dist. restrs. and SS energy: 2.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -593.068039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.068039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.766219 (E_RNA) where: Base-Base interactions energy: -430.813 where: short stacking energy: -161.379 Base-Backbone interact. energy: 0.259 local terms energy: -163.213025 where: bonds (distance) C4'-P energy: -31.740 bonds (distance) P-C4' energy: -23.054 flat angles C4'-P-C4' energy: -34.356 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -50.267 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: 2, replica: 8 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -584.099429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.099429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.612967 (E_RNA) where: Base-Base interactions energy: -422.835 where: short stacking energy: -157.372 Base-Backbone interact. energy: -0.006 local terms energy: -161.771736 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -30.573 flat angles C4'-P-C4' energy: -33.449 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -49.341 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: 491 Temperature: 1.000000 Total energy: -582.349822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.349822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.744730 (E_RNA) where: Base-Base interactions energy: -430.485 where: short stacking energy: -162.740 Base-Backbone interact. energy: -0.002 local terms energy: -152.258069 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -30.233 flat angles C4'-P-C4' energy: -27.862 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -49.677 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -549.949341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.949341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.462459 (E_RNA) where: Base-Base interactions energy: -406.075 where: short stacking energy: -146.062 Base-Backbone interact. energy: 1.662 local terms energy: -146.049507 where: bonds (distance) C4'-P energy: -26.692 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -40.499 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: 4 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -544.789581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.789581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.542947 (E_RNA) where: Base-Base interactions energy: -402.711 where: short stacking energy: -149.617 Base-Backbone interact. energy: 0.364 local terms energy: -143.457214 where: bonds (distance) C4'-P energy: -18.342 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -33.985 flat angles P-C4'-P energy: -27.649 tors. eta vs tors. theta energy: -40.552 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -539.889927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.889927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.573644 (E_RNA) where: Base-Base interactions energy: -412.544 where: short stacking energy: -147.406 Base-Backbone interact. energy: 0.215 local terms energy: -128.244939 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -27.063 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: -37.319 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: 6 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -498.169955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.169955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.839863 (E_RNA) where: Base-Base interactions energy: -367.802 where: short stacking energy: -118.509 Base-Backbone interact. energy: 3.025 local terms energy: -134.062680 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -37.035 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -528.544558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.544558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.181835 (E_RNA) where: Base-Base interactions energy: -386.062 where: short stacking energy: -138.385 Base-Backbone interact. energy: 4.358 local terms energy: -147.478152 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -30.852 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -41.125 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -495.131628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.131628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.899574 (E_RNA) where: Base-Base interactions energy: -368.277 where: short stacking energy: -130.902 Base-Backbone interact. energy: 4.524 local terms energy: -134.147100 where: bonds (distance) C4'-P energy: -27.896 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -25.347 flat angles P-C4'-P energy: -13.882 tors. eta vs tors. theta energy: -37.067 Dist. restrs. and SS energy: 2.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -465.722014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.722014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.624431 (E_RNA) where: Base-Base interactions energy: -348.351 where: short stacking energy: -125.874 Base-Backbone interact. energy: -0.659 local terms energy: -118.614990 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -17.313 flat angles C4'-P-C4' energy: -23.481 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: -36.703 Dist. restrs. and SS energy: 1.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -604.057958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.057958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.282229 (E_RNA) where: Base-Base interactions energy: -442.845 where: short stacking energy: -162.298 Base-Backbone interact. energy: -0.042 local terms energy: -161.395126 where: bonds (distance) C4'-P energy: -26.672 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -52.572 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: 492 Temperature: 0.950000 Total energy: -596.549506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.549506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.771412 (E_RNA) where: Base-Base interactions energy: -430.948 where: short stacking energy: -159.549 Base-Backbone interact. energy: -0.299 local terms energy: -166.837804 where: bonds (distance) C4'-P energy: -28.115 bonds (distance) P-C4' energy: -29.814 flat angles C4'-P-C4' energy: -35.200 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -49.812 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.313 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -581.905546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.905546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.423878 (E_RNA) where: Base-Base interactions energy: -429.024 where: short stacking energy: -162.896 Base-Backbone interact. energy: -0.005 local terms energy: -153.394427 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -33.597 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -50.407 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -560.147752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.147752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.959857 (E_RNA) where: Base-Base interactions energy: -401.533 where: short stacking energy: -141.285 Base-Backbone interact. energy: 1.248 local terms energy: -160.675205 where: bonds (distance) C4'-P energy: -31.278 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -27.235 tors. eta vs tors. theta energy: -39.963 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -534.590992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.590992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.133371 (E_RNA) where: Base-Base interactions energy: -406.785 where: short stacking energy: -147.417 Base-Backbone interact. energy: 0.355 local terms energy: -129.683465 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -36.516 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.980 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -546.374990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.374990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.860062 (E_RNA) where: Base-Base interactions energy: -404.637 where: short stacking energy: -143.697 Base-Backbone interact. energy: 0.986 local terms energy: -143.209601 where: bonds (distance) C4'-P energy: -25.756 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -42.198 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -515.257979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.257979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.711868 (E_RNA) where: Base-Base interactions energy: -376.557 where: short stacking energy: -130.062 Base-Backbone interact. energy: -0.513 local terms energy: -141.642334 where: bonds (distance) C4'-P energy: -30.109 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -40.530 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: 8, replica: 6 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -483.469701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.469701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.272529 (E_RNA) where: Base-Base interactions energy: -382.947 where: short stacking energy: -138.832 Base-Backbone interact. energy: -1.396 local terms energy: -106.594596 where: bonds (distance) C4'-P energy: -5.891 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -23.631 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -34.281 Dist. restrs. and SS energy: 6.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.665 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -500.065417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.065417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.577865 (E_RNA) where: Base-Base interactions energy: -370.387 where: short stacking energy: -128.497 Base-Backbone interact. energy: -0.753 local terms energy: -129.633396 where: bonds (distance) C4'-P energy: -18.206 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -25.188 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -38.963 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -479.087592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.087592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.638326 (E_RNA) where: Base-Base interactions energy: -356.874 where: short stacking energy: -128.788 Base-Backbone interact. energy: 0.544 local terms energy: -126.308412 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -21.031 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -35.814 Dist. restrs. and SS energy: 3.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -594.603761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.603761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.793428 (E_RNA) where: Base-Base interactions energy: -438.975 where: short stacking energy: -163.781 Base-Backbone interact. energy: -0.002 local terms energy: -155.815731 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -24.872 tors. eta vs tors. theta energy: -48.875 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: 493 Temperature: 0.950000 Total energy: -591.223456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.223456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.475810 (E_RNA) where: Base-Base interactions energy: -431.726 where: short stacking energy: -165.821 Base-Backbone interact. energy: -0.003 local terms energy: -161.354060 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -29.639 flat angles C4'-P-C4' energy: -27.308 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -52.599 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.608 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -587.056939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.056939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.232608 (E_RNA) where: Base-Base interactions energy: -433.057 where: short stacking energy: -162.734 Base-Backbone interact. energy: -0.316 local terms energy: -153.859022 where: bonds (distance) C4'-P energy: -30.287 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -49.478 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: 4, replica: 5 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -552.161988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.161988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.662723 (E_RNA) where: Base-Base interactions energy: -411.581 where: short stacking energy: -145.224 Base-Backbone interact. energy: 3.593 local terms energy: -145.778988 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -33.804 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -41.541 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.105 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -558.250957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.250957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.713457 (E_RNA) where: Base-Base interactions energy: -408.339 where: short stacking energy: -147.658 Base-Backbone interact. energy: 0.684 local terms energy: -151.058318 where: bonds (distance) C4'-P energy: -29.099 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -40.760 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -540.938851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.938851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.456935 (E_RNA) where: Base-Base interactions energy: -404.000 where: short stacking energy: -135.463 Base-Backbone interact. energy: 0.877 local terms energy: -139.464966 where: bonds (distance) C4'-P energy: -22.030 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -41.025 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.131 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -525.064507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.064507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.621998 (E_RNA) where: Base-Base interactions energy: -377.777 where: short stacking energy: -139.067 Base-Backbone interact. energy: -0.152 local terms energy: -147.692924 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -39.179 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: 8, replica: 9 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -508.533662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.533662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.048356 (E_RNA) where: Base-Base interactions energy: -378.712 where: short stacking energy: -123.855 Base-Backbone interact. energy: -1.299 local terms energy: -129.037507 where: bonds (distance) C4'-P energy: -17.420 bonds (distance) P-C4' energy: -19.553 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -41.061 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: 9, replica: 6 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -461.017223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.017223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.547683 (E_RNA) where: Base-Base interactions energy: -351.980 where: short stacking energy: -126.037 Base-Backbone interact. energy: 1.713 local terms energy: -115.588067 where: bonds (distance) C4'-P energy: -12.805 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -23.142 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -35.032 Dist. restrs. and SS energy: 1.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.307 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -476.330800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.330800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.790115 (E_RNA) where: Base-Base interactions energy: -365.599 where: short stacking energy: -124.180 Base-Backbone interact. energy: 3.874 local terms energy: -116.065180 where: bonds (distance) C4'-P energy: -22.296 bonds (distance) P-C4' energy: -20.708 flat angles C4'-P-C4' energy: -22.972 flat angles P-C4'-P energy: -14.970 tors. eta vs tors. theta energy: -35.120 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: 1, replica: 10 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -603.159408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.159408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.481749 (E_RNA) where: Base-Base interactions energy: -437.305 where: short stacking energy: -168.573 Base-Backbone interact. energy: -0.129 local terms energy: -166.176118 where: bonds (distance) C4'-P energy: -31.501 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -34.139 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -52.893 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -588.247434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.247434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.458147 (E_RNA) where: Base-Base interactions energy: -431.411 where: short stacking energy: -162.367 Base-Backbone interact. energy: -0.042 local terms energy: -157.005129 where: bonds (distance) C4'-P energy: -30.089 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -47.252 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -581.527812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.527812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.104895 (E_RNA) where: Base-Base interactions energy: -423.784 where: short stacking energy: -160.245 Base-Backbone interact. energy: -0.043 local terms energy: -158.278028 where: bonds (distance) C4'-P energy: -29.092 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -49.960 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -556.600648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.600648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.045329 (E_RNA) where: Base-Base interactions energy: -412.382 where: short stacking energy: -149.080 Base-Backbone interact. energy: -0.600 local terms energy: -144.063628 where: bonds (distance) C4'-P energy: -21.878 bonds (distance) P-C4' energy: -29.134 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -38.680 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: 4 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -545.122286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.122286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.988412 (E_RNA) where: Base-Base interactions energy: -396.941 where: short stacking energy: -141.804 Base-Backbone interact. energy: -0.238 local terms energy: -151.251336 where: bonds (distance) C4'-P energy: -28.602 bonds (distance) P-C4' energy: -30.750 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -42.624 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.442 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -544.628063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.628063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.870440 (E_RNA) where: Base-Base interactions energy: -405.501 where: short stacking energy: -147.375 Base-Backbone interact. energy: 1.545 local terms energy: -140.914416 where: bonds (distance) C4'-P energy: -24.180 bonds (distance) P-C4' energy: -26.872 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -37.984 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: 7, replica: 9 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -512.049443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.049443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.931430 (E_RNA) where: Base-Base interactions energy: -371.994 where: short stacking energy: -130.233 Base-Backbone interact. energy: -0.747 local terms energy: -140.191010 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -27.838 flat angles C4'-P-C4' energy: -28.624 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -41.593 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -520.034529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.034529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.663818 (E_RNA) where: Base-Base interactions energy: -395.901 where: short stacking energy: -143.800 Base-Backbone interact. energy: 1.208 local terms energy: -125.971003 where: bonds (distance) C4'-P energy: -14.962 bonds (distance) P-C4' energy: -21.681 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -17.022 tors. eta vs tors. theta energy: -40.191 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -465.553240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.553240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.472742 (E_RNA) where: Base-Base interactions energy: -349.239 where: short stacking energy: -115.364 Base-Backbone interact. energy: -0.977 local terms energy: -123.154863 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -25.848 flat angles P-C4'-P energy: -18.020 tors. eta vs tors. theta energy: -28.432 Dist. restrs. and SS energy: 1.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.898 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -486.891181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.891181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.058784 (E_RNA) where: Base-Base interactions energy: -354.050 where: short stacking energy: -127.779 Base-Backbone interact. energy: 0.252 local terms energy: -134.260493 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -40.536 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -602.475422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.475422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.963717 (E_RNA) where: Base-Base interactions energy: -435.621 where: short stacking energy: -164.242 Base-Backbone interact. energy: -0.001 local terms energy: -167.341746 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -33.135 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -49.165 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -583.064491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.064491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.328928 (E_RNA) where: Base-Base interactions energy: -427.220 where: short stacking energy: -157.507 Base-Backbone interact. energy: -0.127 local terms energy: -155.982193 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -30.260 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -48.196 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: 495 Temperature: 1.000000 Total energy: -587.814340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.814340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.182607 (E_RNA) where: Base-Base interactions energy: -430.904 where: short stacking energy: -163.655 Base-Backbone interact. energy: -0.000 local terms energy: -157.278607 where: bonds (distance) C4'-P energy: -30.491 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -48.521 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -551.295072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.295072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.565785 (E_RNA) where: Base-Base interactions energy: -412.152 where: short stacking energy: -147.983 Base-Backbone interact. energy: 0.437 local terms energy: -140.438786 where: bonds (distance) C4'-P energy: -24.995 bonds (distance) P-C4' energy: -29.293 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -39.031 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -541.715290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.715290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.290498 (E_RNA) where: Base-Base interactions energy: -403.791 where: short stacking energy: -146.651 Base-Backbone interact. energy: -1.290 local terms energy: -137.209647 where: bonds (distance) C4'-P energy: -22.722 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -36.636 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: 7 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -545.267310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.267310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.804634 (E_RNA) where: Base-Base interactions energy: -389.897 where: short stacking energy: -141.749 Base-Backbone interact. energy: -0.375 local terms energy: -155.531960 where: bonds (distance) C4'-P energy: -31.199 bonds (distance) P-C4' energy: -30.811 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -39.527 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -501.216518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.216518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.513398 (E_RNA) where: Base-Base interactions energy: -366.171 where: short stacking energy: -136.292 Base-Backbone interact. energy: 0.699 local terms energy: -140.041694 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -30.130 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -38.716 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: 8, replica: 3 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -524.021716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.021716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.364951 (E_RNA) where: Base-Base interactions energy: -381.865 where: short stacking energy: -140.680 Base-Backbone interact. energy: -0.367 local terms energy: -143.333184 where: bonds (distance) C4'-P energy: -23.798 bonds (distance) P-C4' energy: -23.582 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -42.826 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -476.389118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.389118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.662603 (E_RNA) where: Base-Base interactions energy: -337.913 where: short stacking energy: -119.622 Base-Backbone interact. energy: -0.485 local terms energy: -143.320751 where: bonds (distance) C4'-P energy: -30.363 bonds (distance) P-C4' energy: -24.432 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -36.248 Dist. restrs. and SS energy: 2.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.056 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -495.600626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.600626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.399290 (E_RNA) where: Base-Base interactions energy: -372.343 where: short stacking energy: -139.916 Base-Backbone interact. energy: 2.315 local terms energy: -128.371489 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -15.399 tors. eta vs tors. theta energy: -36.885 Dist. restrs. and SS energy: 2.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -594.405823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.405823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.615524 (E_RNA) where: Base-Base interactions energy: -435.773 where: short stacking energy: -167.248 Base-Backbone interact. energy: -0.005 local terms energy: -158.837833 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -33.918 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -49.727 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -593.178861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.178861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.495196 (E_RNA) where: Base-Base interactions energy: -435.254 where: short stacking energy: -160.675 Base-Backbone interact. energy: -0.001 local terms energy: -158.240555 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -49.958 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -584.819906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.819906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.116436 (E_RNA) where: Base-Base interactions energy: -428.767 where: short stacking energy: -165.720 Base-Backbone interact. energy: -0.011 local terms energy: -156.339099 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -30.184 flat angles C4'-P-C4' energy: -32.547 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -50.933 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: 4 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -543.850613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.850613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.280355 (E_RNA) where: Base-Base interactions energy: -401.283 where: short stacking energy: -142.672 Base-Backbone interact. energy: -0.275 local terms energy: -144.722495 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -27.898 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -41.534 Dist. restrs. and SS energy: 2.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -552.972273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.972273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.705118 (E_RNA) where: Base-Base interactions energy: -408.932 where: short stacking energy: -150.801 Base-Backbone interact. energy: 0.506 local terms energy: -145.278572 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -38.819 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -534.787266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.787266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.831420 (E_RNA) where: Base-Base interactions energy: -391.515 where: short stacking energy: -148.179 Base-Backbone interact. energy: -1.065 local terms energy: -143.251293 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -38.372 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -544.809410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.809410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.559707 (E_RNA) where: Base-Base interactions energy: -411.981 where: short stacking energy: -145.361 Base-Backbone interact. energy: -1.399 local terms energy: -132.291999 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -17.588 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -37.821 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -500.848046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.848046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.321232 (E_RNA) where: Base-Base interactions energy: -373.158 where: short stacking energy: -133.436 Base-Backbone interact. energy: -1.766 local terms energy: -127.397677 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -20.745 flat angles C4'-P-C4' energy: -23.665 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -40.235 Dist. restrs. and SS energy: 1.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -484.780887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.780887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.922813 (E_RNA) where: Base-Base interactions energy: -371.699 where: short stacking energy: -135.443 Base-Backbone interact. energy: -0.512 local terms energy: -116.272614 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -21.276 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -10.762 tors. eta vs tors. theta energy: -31.160 Dist. restrs. and SS energy: 2.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.560 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -484.835696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.835696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.544522 (E_RNA) where: Base-Base interactions energy: -373.280 where: short stacking energy: -134.780 Base-Backbone interact. energy: 1.609 local terms energy: -114.873506 where: bonds (distance) C4'-P energy: -20.258 bonds (distance) P-C4' energy: -11.021 flat angles C4'-P-C4' energy: -24.062 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -37.117 Dist. restrs. and SS energy: 1.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -602.943507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.943507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.316986 (E_RNA) where: Base-Base interactions energy: -431.941 where: short stacking energy: -163.550 Base-Backbone interact. energy: -0.291 local terms energy: -171.085274 where: bonds (distance) C4'-P energy: -30.100 bonds (distance) P-C4' energy: -33.624 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -50.534 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -597.535309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.535309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.896746 (E_RNA) where: Base-Base interactions energy: -433.659 where: short stacking energy: -167.299 Base-Backbone interact. energy: -0.001 local terms energy: -165.907126 where: bonds (distance) C4'-P energy: -22.412 bonds (distance) P-C4' energy: -30.214 flat angles C4'-P-C4' energy: -35.496 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -52.543 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.670 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -599.339316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.339316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.771241 (E_RNA) where: Base-Base interactions energy: -437.937 where: short stacking energy: -166.316 Base-Backbone interact. energy: -0.001 local terms energy: -161.833900 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -27.024 tors. eta vs tors. theta energy: -50.384 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -558.615096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.615096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.229007 (E_RNA) where: Base-Base interactions energy: -415.195 where: short stacking energy: -149.996 Base-Backbone interact. energy: -0.100 local terms energy: -143.933560 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -29.115 flat angles C4'-P-C4' energy: -25.362 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -38.869 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: 5, replica: 4 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -548.812809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.812809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.537519 (E_RNA) where: Base-Base interactions energy: -404.887 where: short stacking energy: -144.971 Base-Backbone interact. energy: -0.817 local terms energy: -143.832992 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -20.842 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -26.005 tors. eta vs tors. theta energy: -41.459 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: 3 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -526.380881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.380881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.959491 (E_RNA) where: Base-Base interactions energy: -394.279 where: short stacking energy: -142.672 Base-Backbone interact. energy: 0.069 local terms energy: -132.749976 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -22.698 flat angles C4'-P-C4' energy: -27.995 flat angles P-C4'-P energy: -15.357 tors. eta vs tors. theta energy: -40.295 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -521.926092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.926092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.588611 (E_RNA) where: Base-Base interactions energy: -399.986 where: short stacking energy: -146.835 Base-Backbone interact. energy: 0.919 local terms energy: -123.521769 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -19.223 flat angles C4'-P-C4' energy: -26.167 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -36.872 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: 9 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -506.761279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.761279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.318047 (E_RNA) where: Base-Base interactions energy: -382.245 where: short stacking energy: -135.569 Base-Backbone interact. energy: -0.528 local terms energy: -125.545133 where: bonds (distance) C4'-P energy: -17.440 bonds (distance) P-C4' energy: -18.047 flat angles C4'-P-C4' energy: -27.058 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: -38.361 Dist. restrs. and SS energy: 1.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -489.967598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.967598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.840719 (E_RNA) where: Base-Base interactions energy: -363.483 where: short stacking energy: -126.073 Base-Backbone interact. energy: 2.340 local terms energy: -129.698000 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -26.067 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -36.757 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -496.210776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.210776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.660345 (E_RNA) where: Base-Base interactions energy: -375.557 where: short stacking energy: -129.706 Base-Backbone interact. energy: 2.309 local terms energy: -123.411910 where: bonds (distance) C4'-P energy: -19.401 bonds (distance) P-C4' energy: -19.445 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -16.836 tors. eta vs tors. theta energy: -36.272 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -597.462171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.462171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.534338 (E_RNA) where: Base-Base interactions energy: -431.621 where: short stacking energy: -164.291 Base-Backbone interact. energy: -0.001 local terms energy: -166.055464 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -31.450 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -27.985 tors. eta vs tors. theta energy: -48.750 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -602.680373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.680373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.170584 (E_RNA) where: Base-Base interactions energy: -441.013 where: short stacking energy: -169.230 Base-Backbone interact. energy: -0.090 local terms energy: -162.067577 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -31.875 flat angles C4'-P-C4' energy: -33.988 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -52.029 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -583.655412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.655412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.158586 (E_RNA) where: Base-Base interactions energy: -427.178 where: short stacking energy: -161.148 Base-Backbone interact. energy: -0.001 local terms energy: -156.980228 where: bonds (distance) C4'-P energy: -28.668 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -25.167 tors. eta vs tors. theta energy: -49.186 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: 5 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -547.321209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.321209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.604346 (E_RNA) where: Base-Base interactions energy: -413.061 where: short stacking energy: -142.511 Base-Backbone interact. energy: -0.779 local terms energy: -133.764890 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -21.386 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -37.258 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -544.985550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.985550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.815038 (E_RNA) where: Base-Base interactions energy: -412.817 where: short stacking energy: -154.863 Base-Backbone interact. energy: -0.237 local terms energy: -132.761672 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -14.841 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -37.758 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -529.079345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.079345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.832233 (E_RNA) where: Base-Base interactions energy: -380.352 where: short stacking energy: -132.481 Base-Backbone interact. energy: -0.518 local terms energy: -149.961351 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -31.565 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -42.258 Dist. restrs. and SS energy: 1.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -509.031450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.031450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.118830 (E_RNA) where: Base-Base interactions energy: -378.338 where: short stacking energy: -134.830 Base-Backbone interact. energy: -1.830 local terms energy: -132.950803 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -26.322 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -42.211 Dist. restrs. and SS energy: 4.087 (S_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: 498 Temperature: 1.250000 Total energy: -530.970759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.970759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.802673 (E_RNA) where: Base-Base interactions energy: -394.616 where: short stacking energy: -143.691 Base-Backbone interact. energy: -0.584 local terms energy: -136.602509 where: bonds (distance) C4'-P energy: -30.532 bonds (distance) P-C4' energy: -19.957 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -37.364 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: 9, replica: 1 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -501.113724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.113724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.790192 (E_RNA) where: Base-Base interactions energy: -377.714 where: short stacking energy: -132.891 Base-Backbone interact. energy: 2.160 local terms energy: -126.235467 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -17.272 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -38.133 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -479.568733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.568733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.471970 (E_RNA) where: Base-Base interactions energy: -350.966 where: short stacking energy: -125.326 Base-Backbone interact. energy: 0.349 local terms energy: -132.981473 where: bonds (distance) C4'-P energy: -19.102 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -38.414 Dist. restrs. and SS energy: 3.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) out arg RESULTS//1/H162-9a824aff_01 DONE DONE DONE DONE