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/student-0ab96249/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/student-0ab96249/inputs/seq.fa: 1 curr_seq: _CAACCCCGUAAAAAUACGGGGUUCUGAAACGCCAACGAACAUCAUGACAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAACCCCGUAAAAAUACGGGGUUCUGAAACGCCAACGAACAUCAUGACAGC 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 51 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: 260 n_atoms_counter: 260 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.(((((((((....)))))))))............................_ nucl1: 9, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 8, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 7, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 6, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 5, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 4, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 3, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 2, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 1, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 22 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 51.000000 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/student-0ab96249/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/student-0ab96249/inputs/seq.fa: 1 curr_seq: _CAACCCCGUAAAAAUACGGGGUUCUGAAACGCCAACGAACAUCAUGACAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAACCCCGUAAAAAUACGGGGUUCUGAAACGCCAACGAACAUCAUGACAGC 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 51 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: 260 n_atoms_counter: 260 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.(((((((((....)))))))))............................_ nucl1: 9, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 8, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 7, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 6, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 5, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 4, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 3, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 2, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 1, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 22 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 51.000000 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/student-0ab96249/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/student-0ab96249/inputs/seq.fa: 1 curr_seq: _CAACCCCGUAAAAAUACGGGGUUCUGAAACGCCAACGAACAUCAUGACAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAACCCCGUAAAAAUACGGGGUUCUGAAACGCCAACGAACAUCAUGACAGC 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 51 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: 260 n_atoms_counter: 260 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.(((((((((....)))))))))............................_ nucl1: 9, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 8, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 7, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 6, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 5, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 4, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 3, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 2, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 1, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 22 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 51.000000 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/student-0ab96249/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/student-0ab96249/inputs/seq.fa: 1 curr_seq: _CAACCCCGUAAAAAUACGGGGUUCUGAAACGCCAACGAACAUCAUGACAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAACCCCGUAAAAAUACGGGGUUCUGAAACGCCAACGAACAUCAUGACAGC 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 51 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: 260 n_atoms_counter: 260 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.(((((((((....)))))))))............................_ nucl1: 9, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 8, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 7, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 6, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 5, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 4, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 3, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 2, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 1, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 22 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 51.000000 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/student-0ab96249/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/student-0ab96249/inputs/seq.fa: 1 curr_seq: _CAACCCCGUAAAAAUACGGGGUUCUGAAACGCCAACGAACAUCAUGACAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAACCCCGUAAAAAUACGGGGUUCUGAAACGCCAACGAACAUCAUGACAGC 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 51 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: 260 n_atoms_counter: 260 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.(((((((((....)))))))))............................_ nucl1: 9, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 8, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 7, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 6, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 5, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 4, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 3, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 2, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 1, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 22 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 51.000000 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/student-0ab96249/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/student-0ab96249/inputs/seq.fa: 1 curr_seq: _CAACCCCGUAAAAAUACGGGGUUCUGAAACGCCAACGAACAUCAUGACAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAACCCCGUAAAAAUACGGGGUUCUGAAACGCCAACGAACAUCAUGACAGC 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 51 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: 260 n_atoms_counter: 260 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.(((((((((....)))))))))............................_ nucl1: 9, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 8, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 7, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 6, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 5, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 4, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 3, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 2, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 1, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 22 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 51.000000 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/student-0ab96249/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/student-0ab96249/inputs/seq.fa: 1 curr_seq: _CAACCCCGUAAAAAUACGGGGUUCUGAAACGCCAACGAACAUCAUGACAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAACCCCGUAAAAAUACGGGGUUCUGAAACGCCAACGAACAUCAUGACAGC 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 51 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: 260 n_atoms_counter: 260 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.(((((((((....)))))))))............................_ nucl1: 9, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 8, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 7, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 6, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 5, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 4, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 3, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 2, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 1, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 22 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 51.000000 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/student-0ab96249/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/student-0ab96249/inputs/seq.fa: 1 curr_seq: _CAACCCCGUAAAAAUACGGGGUUCUGAAACGCCAACGAACAUCAUGACAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAACCCCGUAAAAAUACGGGGUUCUGAAACGCCAACGAACAUCAUGACAGC 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 51 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: 260 n_atoms_counter: 260 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.(((((((((....)))))))))............................_ nucl1: 9, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 8, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 7, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 6, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 5, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 4, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 3, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 2, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 1, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 22 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 51.000000 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/student-0ab96249/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/student-0ab96249/inputs/seq.fa: 1 curr_seq: _CAACCCCGUAAAAAUACGGGGUUCUGAAACGCCAACGAACAUCAUGACAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAACCCCGUAAAAAUACGGGGUUCUGAAACGCCAACGAACAUCAUGACAGC 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 51 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: 260 n_atoms_counter: 260 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.(((((((((....)))))))))............................_ nucl1: 9, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 8, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 7, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 6, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 5, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 4, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 3, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 2, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 1, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 22 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 51.000000 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/student-0ab96249/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/student-0ab96249/inputs/seq.fa: 1 curr_seq: _CAACCCCGUAAAAAUACGGGGUUCUGAAACGCCAACGAACAUCAUGACAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAACCCCGUAAAAAUACGGGGUUCUGAAACGCCAACGAACAUCAUGACAGC 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 51 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: 260 n_atoms_counter: 260 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.(((((((((....)))))))))............................_ nucl1: 9, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 8, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 7, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 6, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 5, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 4, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 3, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 2, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 1, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 22 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 51.000000 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: 187.732426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 187.732426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.971137 (E_RNA) where: Base-Base interactions energy: -5.135 where: short stacking energy: -5.135 Base-Backbone interact. energy: -0.000 local terms energy: -198.835699 where: bonds (distance) C4'-P energy: -49.550 bonds (distance) P-C4' energy: -46.522 flat angles C4'-P-C4' energy: -37.445 flat angles P-C4'-P energy: -42.834 tors. eta vs tors. theta energy: -22.484 Dist. restrs. and SS energy: 391.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 187.732426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 187.732426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.971137 (E_RNA) where: Base-Base interactions energy: -5.135 where: short stacking energy: -5.135 Base-Backbone interact. energy: -0.000 local terms energy: -198.835699 where: bonds (distance) C4'-P energy: -49.550 bonds (distance) P-C4' energy: -46.522 flat angles C4'-P-C4' energy: -37.445 flat angles P-C4'-P energy: -42.834 tors. eta vs tors. theta energy: -22.484 Dist. restrs. and SS energy: 391.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 187.732426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 187.732426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.971137 (E_RNA) where: Base-Base interactions energy: -5.135 where: short stacking energy: -5.135 Base-Backbone interact. energy: -0.000 local terms energy: -198.835699 where: bonds (distance) C4'-P energy: -49.550 bonds (distance) P-C4' energy: -46.522 flat angles C4'-P-C4' energy: -37.445 flat angles P-C4'-P energy: -42.834 tors. eta vs tors. theta energy: -22.484 Dist. restrs. and SS energy: 391.704 (S_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: 1 Temperature: 1.050000 Total energy: 187.732426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 187.732426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.971137 (E_RNA) where: Base-Base interactions energy: -5.135 where: short stacking energy: -5.135 Base-Backbone interact. energy: -0.000 local terms energy: -198.835699 where: bonds (distance) C4'-P energy: -49.550 bonds (distance) P-C4' energy: -46.522 flat angles C4'-P-C4' energy: -37.445 flat angles P-C4'-P energy: -42.834 tors. eta vs tors. theta energy: -22.484 Dist. restrs. and SS energy: 391.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 187.732426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 187.732426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.971137 (E_RNA) where: Base-Base interactions energy: -5.135 where: short stacking energy: -5.135 Base-Backbone interact. energy: -0.000 local terms energy: -198.835699 where: bonds (distance) C4'-P energy: -49.550 bonds (distance) P-C4' energy: -46.522 flat angles C4'-P-C4' energy: -37.445 flat angles P-C4'-P energy: -42.834 tors. eta vs tors. theta energy: -22.484 Dist. restrs. and SS energy: 391.704 (S_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: 1 Temperature: 1.150000 Total energy: 187.732426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 187.732426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.971137 (E_RNA) where: Base-Base interactions energy: -5.135 where: short stacking energy: -5.135 Base-Backbone interact. energy: -0.000 local terms energy: -198.835699 where: bonds (distance) C4'-P energy: -49.550 bonds (distance) P-C4' energy: -46.522 flat angles C4'-P-C4' energy: -37.445 flat angles P-C4'-P energy: -42.834 tors. eta vs tors. theta energy: -22.484 Dist. restrs. and SS energy: 391.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 187.732426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 187.732426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.971137 (E_RNA) where: Base-Base interactions energy: -5.135 where: short stacking energy: -5.135 Base-Backbone interact. energy: -0.000 local terms energy: -198.835699 where: bonds (distance) C4'-P energy: -49.550 bonds (distance) P-C4' energy: -46.522 flat angles C4'-P-C4' energy: -37.445 flat angles P-C4'-P energy: -42.834 tors. eta vs tors. theta energy: -22.484 Dist. restrs. and SS energy: 391.704 (S_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: 1 Temperature: 1.250000 Total energy: 187.732426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 187.732426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.971137 (E_RNA) where: Base-Base interactions energy: -5.135 where: short stacking energy: -5.135 Base-Backbone interact. energy: -0.000 local terms energy: -198.835699 where: bonds (distance) C4'-P energy: -49.550 bonds (distance) P-C4' energy: -46.522 flat angles C4'-P-C4' energy: -37.445 flat angles P-C4'-P energy: -42.834 tors. eta vs tors. theta energy: -22.484 Dist. restrs. and SS energy: 391.704 (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: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 187.732426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 187.732426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.971137 (E_RNA) where: Base-Base interactions energy: -5.135 where: short stacking energy: -5.135 Base-Backbone interact. energy: -0.000 local terms energy: -198.835699 where: bonds (distance) C4'-P energy: -49.550 bonds (distance) P-C4' energy: -46.522 flat angles C4'-P-C4' energy: -37.445 flat angles P-C4'-P energy: -42.834 tors. eta vs tors. theta energy: -22.484 Dist. restrs. and SS energy: 391.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 187.732426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 187.732426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.971137 (E_RNA) where: Base-Base interactions energy: -5.135 where: short stacking energy: -5.135 Base-Backbone interact. energy: -0.000 local terms energy: -198.835699 where: bonds (distance) C4'-P energy: -49.550 bonds (distance) P-C4' energy: -46.522 flat angles C4'-P-C4' energy: -37.445 flat angles P-C4'-P energy: -42.834 tors. eta vs tors. theta energy: -22.484 Dist. restrs. and SS energy: 391.704 (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: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -379.362297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.362297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.945352 (E_RNA) where: Base-Base interactions energy: -212.709 where: short stacking energy: -123.849 Base-Backbone interact. energy: -0.163 local terms energy: -170.073090 where: bonds (distance) C4'-P energy: -33.288 bonds (distance) P-C4' energy: -35.444 flat angles C4'-P-C4' energy: -38.154 flat angles P-C4'-P energy: -27.128 tors. eta vs tors. theta energy: -36.059 Dist. restrs. and SS energy: 3.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -366.543877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.543877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.683323 (E_RNA) where: Base-Base interactions energy: -216.620 where: short stacking energy: -123.211 Base-Backbone interact. energy: -0.143 local terms energy: -153.920086 where: bonds (distance) C4'-P energy: -35.434 bonds (distance) P-C4' energy: -35.403 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -31.886 Dist. restrs. and SS energy: 4.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -343.590796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.590796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.139703 (E_RNA) where: Base-Base interactions energy: -203.189 where: short stacking energy: -121.282 Base-Backbone interact. energy: -0.705 local terms energy: -146.245146 where: bonds (distance) C4'-P energy: -30.971 bonds (distance) P-C4' energy: -31.438 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -32.733 Dist. restrs. and SS energy: 6.549 (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: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -388.617835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.617835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.197230 (E_RNA) where: Base-Base interactions energy: -238.703 where: short stacking energy: -118.585 Base-Backbone interact. energy: -1.162 local terms energy: -149.332432 where: bonds (distance) C4'-P energy: -36.636 bonds (distance) P-C4' energy: -36.732 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -17.554 tors. eta vs tors. theta energy: -28.475 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -290.098958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.098958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.636772 (E_RNA) where: Base-Base interactions energy: -177.923 where: short stacking energy: -88.075 Base-Backbone interact. energy: 0.211 local terms energy: -116.924388 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -32.558 flat angles C4'-P-C4' energy: -32.160 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -10.645 Dist. restrs. and SS energy: 4.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -371.453659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.453659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.660703 (E_RNA) where: Base-Base interactions energy: -230.676 where: short stacking energy: -115.171 Base-Backbone interact. energy: 0.312 local terms energy: -141.297443 where: bonds (distance) C4'-P energy: -23.777 bonds (distance) P-C4' energy: -32.299 flat angles C4'-P-C4' energy: -26.328 flat angles P-C4'-P energy: -26.137 tors. eta vs tors. theta energy: -32.756 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: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -258.840466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.840466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.494255 (E_RNA) where: Base-Base interactions energy: -162.482 where: short stacking energy: -72.420 Base-Backbone interact. energy: -0.601 local terms energy: -101.411340 where: bonds (distance) C4'-P energy: -21.028 bonds (distance) P-C4' energy: -34.607 flat angles C4'-P-C4' energy: -26.914 flat angles P-C4'-P energy: -8.546 tors. eta vs tors. theta energy: -10.317 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: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -215.397565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.397565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.322011 (E_RNA) where: Base-Base interactions energy: -129.279 where: short stacking energy: -58.770 Base-Backbone interact. energy: -1.409 local terms energy: -96.634004 where: bonds (distance) C4'-P energy: -23.843 bonds (distance) P-C4' energy: -30.426 flat angles C4'-P-C4' energy: -24.601 flat angles P-C4'-P energy: -14.808 tors. eta vs tors. theta energy: -2.956 Dist. restrs. and SS energy: 11.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -272.402130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.402130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.289343 (E_RNA) where: Base-Base interactions energy: -171.075 where: short stacking energy: -58.495 Base-Backbone interact. energy: 0.786 local terms energy: -103.000490 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -30.459 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -9.890 tors. eta vs tors. theta energy: -6.910 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -294.244705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.244705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.495122 (E_RNA) where: Base-Base interactions energy: -184.343 where: short stacking energy: -78.723 Base-Backbone interact. energy: 0.673 local terms energy: -110.825740 where: bonds (distance) C4'-P energy: -24.287 bonds (distance) P-C4' energy: -31.114 flat angles C4'-P-C4' energy: -20.305 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -13.909 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: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -437.133022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.133022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.842181 (E_RNA) where: Base-Base interactions energy: -259.495 where: short stacking energy: -140.164 Base-Backbone interact. energy: -0.593 local terms energy: -177.754390 where: bonds (distance) C4'-P energy: -38.297 bonds (distance) P-C4' energy: -37.422 flat angles C4'-P-C4' energy: -37.963 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -41.088 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: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -362.956825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.956825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.489375 (E_RNA) where: Base-Base interactions energy: -211.188 where: short stacking energy: -120.164 Base-Backbone interact. energy: -0.959 local terms energy: -154.342093 where: bonds (distance) C4'-P energy: -34.245 bonds (distance) P-C4' energy: -33.930 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -28.646 Dist. restrs. and SS energy: 3.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -424.082566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.082566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.668084 (E_RNA) where: Base-Base interactions energy: -277.657 where: short stacking energy: -131.832 Base-Backbone interact. energy: -0.439 local terms energy: -147.571775 where: bonds (distance) C4'-P energy: -30.970 bonds (distance) P-C4' energy: -30.205 flat angles C4'-P-C4' energy: -29.058 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -35.292 Dist. restrs. and SS energy: 1.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -410.900648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.900648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.360996 (E_RNA) where: Base-Base interactions energy: -251.340 where: short stacking energy: -128.611 Base-Backbone interact. energy: 1.602 local terms energy: -161.622619 where: bonds (distance) C4'-P energy: -33.643 bonds (distance) P-C4' energy: -37.291 flat angles C4'-P-C4' energy: -33.777 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -37.662 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -342.674620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.674620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.021207 (E_RNA) where: Base-Base interactions energy: -214.179 where: short stacking energy: -93.655 Base-Backbone interact. energy: -2.434 local terms energy: -128.407865 where: bonds (distance) C4'-P energy: -28.091 bonds (distance) P-C4' energy: -29.366 flat angles C4'-P-C4' energy: -33.970 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -14.648 Dist. restrs. and SS energy: 2.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -404.002186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.002186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.544205 (E_RNA) where: Base-Base interactions energy: -265.518 where: short stacking energy: -116.452 Base-Backbone interact. energy: 2.229 local terms energy: -141.254983 where: bonds (distance) C4'-P energy: -36.714 bonds (distance) P-C4' energy: -19.773 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -31.576 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -340.063719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.063719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.623477 (E_RNA) where: Base-Base interactions energy: -204.188 where: short stacking energy: -85.848 Base-Backbone interact. energy: -1.012 local terms energy: -135.423857 where: bonds (distance) C4'-P energy: -36.585 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -22.093 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -321.241836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.241836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.558621 (E_RNA) where: Base-Base interactions energy: -196.977 where: short stacking energy: -91.017 Base-Backbone interact. energy: -0.437 local terms energy: -127.145036 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -24.298 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -25.006 Dist. restrs. and SS energy: 3.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -332.358291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.358291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.599097 (E_RNA) where: Base-Base interactions energy: -219.062 where: short stacking energy: -87.385 Base-Backbone interact. energy: 0.214 local terms energy: -113.751874 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -23.808 flat angles C4'-P-C4' energy: -25.333 flat angles P-C4'-P energy: -15.543 tors. eta vs tors. theta energy: -22.886 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -310.192316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.192316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.400127 (E_RNA) where: Base-Base interactions energy: -195.043 where: short stacking energy: -86.567 Base-Backbone interact. energy: -0.274 local terms energy: -121.083153 where: bonds (distance) C4'-P energy: -29.907 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -26.766 flat angles P-C4'-P energy: -17.290 tors. eta vs tors. theta energy: -21.463 Dist. restrs. and SS energy: 6.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -427.458015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.458015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.868295 (E_RNA) where: Base-Base interactions energy: -263.810 where: short stacking energy: -127.128 Base-Backbone interact. energy: -0.960 local terms energy: -163.099072 where: bonds (distance) C4'-P energy: -32.149 bonds (distance) P-C4' energy: -38.652 flat angles C4'-P-C4' energy: -36.036 flat angles P-C4'-P energy: -30.216 tors. eta vs tors. theta energy: -26.046 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: 3 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -400.271857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.271857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.754564 (E_RNA) where: Base-Base interactions energy: -265.739 where: short stacking energy: -131.336 Base-Backbone interact. energy: -1.012 local terms energy: -136.003572 where: bonds (distance) C4'-P energy: -32.235 bonds (distance) P-C4' energy: -29.901 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -13.927 tors. eta vs tors. theta energy: -31.276 Dist. restrs. and SS energy: 2.483 (S_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: 4 Temperature: 1.000000 Total energy: -435.632056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.632056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.057935 (E_RNA) where: Base-Base interactions energy: -282.929 where: short stacking energy: -143.018 Base-Backbone interact. energy: -0.580 local terms energy: -152.548153 where: bonds (distance) C4'-P energy: -29.805 bonds (distance) P-C4' energy: -28.824 flat angles C4'-P-C4' energy: -34.272 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -38.467 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -392.724943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.724943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.835070 (E_RNA) where: Base-Base interactions energy: -234.484 where: short stacking energy: -111.673 Base-Backbone interact. energy: -0.740 local terms energy: -157.611657 where: bonds (distance) C4'-P energy: -33.326 bonds (distance) P-C4' energy: -37.946 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -28.179 tors. eta vs tors. theta energy: -25.884 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: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -389.825441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.825441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.215358 (E_RNA) where: Base-Base interactions energy: -249.286 where: short stacking energy: -126.432 Base-Backbone interact. energy: -0.494 local terms energy: -140.435005 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -22.164 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -40.382 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -377.654460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.654460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.916726 (E_RNA) where: Base-Base interactions energy: -248.768 where: short stacking energy: -120.349 Base-Backbone interact. energy: -0.501 local terms energy: -128.648289 where: bonds (distance) C4'-P energy: -25.416 bonds (distance) P-C4' energy: -31.257 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -13.405 tors. eta vs tors. theta energy: -27.515 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -372.751649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.751649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.776425 (E_RNA) where: Base-Base interactions energy: -234.263 where: short stacking energy: -102.016 Base-Backbone interact. energy: -2.317 local terms energy: -136.195799 where: bonds (distance) C4'-P energy: -34.448 bonds (distance) P-C4' energy: -23.175 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -23.838 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: 8, replica: 9 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -360.114971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.114971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.166208 (E_RNA) where: Base-Base interactions energy: -239.237 where: short stacking energy: -100.374 Base-Backbone interact. energy: -0.730 local terms energy: -120.199248 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -21.900 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -25.469 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -329.342845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.342845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.458777 (E_RNA) where: Base-Base interactions energy: -210.432 where: short stacking energy: -92.985 Base-Backbone interact. energy: -1.293 local terms energy: -117.733852 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -24.913 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -16.606 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -323.568907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.568907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.782296 (E_RNA) where: Base-Base interactions energy: -213.881 where: short stacking energy: -75.484 Base-Backbone interact. energy: -0.282 local terms energy: -109.619158 where: bonds (distance) C4'-P energy: -30.505 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -25.595 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -11.565 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: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -464.877099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.877099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.909952 (E_RNA) where: Base-Base interactions energy: -298.360 where: short stacking energy: -133.255 Base-Backbone interact. energy: 0.186 local terms energy: -166.735511 where: bonds (distance) C4'-P energy: -34.340 bonds (distance) P-C4' energy: -39.544 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -37.747 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -456.980297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.980297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.159050 (E_RNA) where: Base-Base interactions energy: -301.345 where: short stacking energy: -138.118 Base-Backbone interact. energy: 0.674 local terms energy: -156.488153 where: bonds (distance) C4'-P energy: -34.760 bonds (distance) P-C4' energy: -31.690 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -39.220 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -394.302063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.302063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.002234 (E_RNA) where: Base-Base interactions energy: -236.373 where: short stacking energy: -111.686 Base-Backbone interact. energy: -1.265 local terms energy: -157.363754 where: bonds (distance) C4'-P energy: -30.933 bonds (distance) P-C4' energy: -34.432 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -30.234 tors. eta vs tors. theta energy: -28.974 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: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -417.874854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.874854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.978609 (E_RNA) where: Base-Base interactions energy: -269.475 where: short stacking energy: -119.560 Base-Backbone interact. energy: -0.642 local terms energy: -147.861735 where: bonds (distance) C4'-P energy: -31.062 bonds (distance) P-C4' energy: -30.823 flat angles C4'-P-C4' energy: -34.797 flat angles P-C4'-P energy: -18.082 tors. eta vs tors. theta energy: -33.097 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -417.686438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.686438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.124550 (E_RNA) where: Base-Base interactions energy: -279.193 where: short stacking energy: -118.201 Base-Backbone interact. energy: -0.336 local terms energy: -138.596052 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -31.179 flat angles C4'-P-C4' energy: -27.855 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -29.999 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: 6, replica: 5 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -383.370749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.370749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.471983 (E_RNA) where: Base-Base interactions energy: -243.674 where: short stacking energy: -117.353 Base-Backbone interact. energy: -0.903 local terms energy: -138.895294 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -35.350 flat angles P-C4'-P energy: -16.561 tors. eta vs tors. theta energy: -30.535 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -363.027528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.027528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.267495 (E_RNA) where: Base-Base interactions energy: -228.337 where: short stacking energy: -110.996 Base-Backbone interact. energy: -0.535 local terms energy: -134.395245 where: bonds (distance) C4'-P energy: -32.710 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -24.675 flat angles P-C4'-P energy: -25.595 tors. eta vs tors. theta energy: -25.461 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: 9 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -387.452169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.452169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.560020 (E_RNA) where: Base-Base interactions energy: -249.308 where: short stacking energy: -112.584 Base-Backbone interact. energy: -0.982 local terms energy: -137.270464 where: bonds (distance) C4'-P energy: -32.221 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -35.373 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: -27.874 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -348.685915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.685915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.770648 (E_RNA) where: Base-Base interactions energy: -215.822 where: short stacking energy: -96.900 Base-Backbone interact. energy: -0.336 local terms energy: -132.612113 where: bonds (distance) C4'-P energy: -30.753 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -23.068 flat angles P-C4'-P energy: -26.718 tors. eta vs tors. theta energy: -24.960 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: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -338.126828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.126828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.489438 (E_RNA) where: Base-Base interactions energy: -217.491 where: short stacking energy: -103.173 Base-Backbone interact. energy: -1.060 local terms energy: -119.939091 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -32.807 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -16.141 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: 1, replica: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -459.577928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.577928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.652483 (E_RNA) where: Base-Base interactions energy: -301.294 where: short stacking energy: -137.144 Base-Backbone interact. energy: 3.037 local terms energy: -161.395662 where: bonds (distance) C4'-P energy: -28.873 bonds (distance) P-C4' energy: -37.784 flat angles C4'-P-C4' energy: -38.347 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -33.088 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: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -456.465883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.465883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.656119 (E_RNA) where: Base-Base interactions energy: -289.774 where: short stacking energy: -137.564 Base-Backbone interact. energy: -0.453 local terms energy: -166.428729 where: bonds (distance) C4'-P energy: -30.811 bonds (distance) P-C4' energy: -34.757 flat angles C4'-P-C4' energy: -41.534 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -34.428 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: 6 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -429.705351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.705351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.975927 (E_RNA) where: Base-Base interactions energy: -277.129 where: short stacking energy: -126.922 Base-Backbone interact. energy: -0.909 local terms energy: -151.937651 where: bonds (distance) C4'-P energy: -31.820 bonds (distance) P-C4' energy: -35.716 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -29.711 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: 3 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -389.996207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.996207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.091127 (E_RNA) where: Base-Base interactions energy: -246.387 where: short stacking energy: -129.129 Base-Backbone interact. energy: 0.839 local terms energy: -144.542704 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -35.456 flat angles C4'-P-C4' energy: -37.297 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -29.631 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -389.509197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.509197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.939076 (E_RNA) where: Base-Base interactions energy: -251.479 where: short stacking energy: -118.160 Base-Backbone interact. energy: -1.058 local terms energy: -137.402371 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -31.731 flat angles C4'-P-C4' energy: -34.001 flat angles P-C4'-P energy: -10.026 tors. eta vs tors. theta energy: -34.680 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -384.871537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.871537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.181966 (E_RNA) where: Base-Base interactions energy: -251.461 where: short stacking energy: -106.101 Base-Backbone interact. energy: -1.058 local terms energy: -132.662901 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -36.641 flat angles C4'-P-C4' energy: -32.170 flat angles P-C4'-P energy: -12.394 tors. eta vs tors. theta energy: -24.433 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: 7, replica: 9 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -398.859855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.859855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.124493 (E_RNA) where: Base-Base interactions energy: -257.182 where: short stacking energy: -111.436 Base-Backbone interact. energy: -0.990 local terms energy: -140.952250 where: bonds (distance) C4'-P energy: -29.990 bonds (distance) P-C4' energy: -31.534 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -23.943 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -341.396632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.396632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.441403 (E_RNA) where: Base-Base interactions energy: -224.077 where: short stacking energy: -107.458 Base-Backbone interact. energy: -0.717 local terms energy: -116.647379 where: bonds (distance) C4'-P energy: -23.342 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -12.571 tors. eta vs tors. theta energy: -23.808 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: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -333.796161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.796161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.108520 (E_RNA) where: Base-Base interactions energy: -212.066 where: short stacking energy: -105.646 Base-Backbone interact. energy: 0.105 local terms energy: -123.148026 where: bonds (distance) C4'-P energy: -28.096 bonds (distance) P-C4' energy: -27.119 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -10.220 tors. eta vs tors. theta energy: -27.875 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -315.260520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.260520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.575765 (E_RNA) where: Base-Base interactions energy: -202.866 where: short stacking energy: -105.157 Base-Backbone interact. energy: -0.196 local terms energy: -113.513079 where: bonds (distance) C4'-P energy: -21.806 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -20.635 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -465.904639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.904639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.984658 (E_RNA) where: Base-Base interactions energy: -301.898 where: short stacking energy: -153.439 Base-Backbone interact. energy: -0.131 local terms energy: -163.954959 where: bonds (distance) C4'-P energy: -28.415 bonds (distance) P-C4' energy: -35.620 flat angles C4'-P-C4' energy: -37.520 flat angles P-C4'-P energy: -25.853 tors. eta vs tors. theta energy: -36.547 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: 2, replica: 6 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -441.896679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.896679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.898597 (E_RNA) where: Base-Base interactions energy: -268.870 where: short stacking energy: -143.135 Base-Backbone interact. energy: 0.687 local terms energy: -173.716317 where: bonds (distance) C4'-P energy: -29.404 bonds (distance) P-C4' energy: -36.769 flat angles C4'-P-C4' energy: -38.961 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -43.717 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -463.197645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.197645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.273534 (E_RNA) where: Base-Base interactions energy: -293.401 where: short stacking energy: -140.682 Base-Backbone interact. energy: 3.307 local terms energy: -173.179653 where: bonds (distance) C4'-P energy: -38.233 bonds (distance) P-C4' energy: -34.700 flat angles C4'-P-C4' energy: -39.811 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -39.542 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -413.526331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.526331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.887199 (E_RNA) where: Base-Base interactions energy: -249.053 where: short stacking energy: -124.310 Base-Backbone interact. energy: -1.008 local terms energy: -163.826370 where: bonds (distance) C4'-P energy: -33.808 bonds (distance) P-C4' energy: -35.977 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -36.189 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: 3 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -396.925282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.925282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.938337 (E_RNA) where: Base-Base interactions energy: -252.739 where: short stacking energy: -127.219 Base-Backbone interact. energy: -0.134 local terms energy: -144.065127 where: bonds (distance) C4'-P energy: -29.043 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -36.115 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -29.018 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -362.998227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.998227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.119719 (E_RNA) where: Base-Base interactions energy: -229.584 where: short stacking energy: -116.682 Base-Backbone interact. energy: -0.622 local terms energy: -132.913152 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -31.858 flat angles C4'-P-C4' energy: -36.230 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -19.828 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -395.886359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.886359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.992750 (E_RNA) where: Base-Base interactions energy: -254.979 where: short stacking energy: -105.096 Base-Backbone interact. energy: -1.344 local terms energy: -139.670041 where: bonds (distance) C4'-P energy: -37.214 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -26.450 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -350.009914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.009914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.118602 (E_RNA) where: Base-Base interactions energy: -213.892 where: short stacking energy: -100.849 Base-Backbone interact. energy: -0.364 local terms energy: -135.862024 where: bonds (distance) C4'-P energy: -33.415 bonds (distance) P-C4' energy: -33.433 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -18.355 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -335.094789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.094789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.557987 (E_RNA) where: Base-Base interactions energy: -210.977 where: short stacking energy: -83.449 Base-Backbone interact. energy: -0.381 local terms energy: -124.200232 where: bonds (distance) C4'-P energy: -34.457 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -27.082 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -12.115 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: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -323.878731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.878731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.925006 (E_RNA) where: Base-Base interactions energy: -206.144 where: short stacking energy: -103.136 Base-Backbone interact. energy: -0.186 local terms energy: -118.595402 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -23.790 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -476.070415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.070415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.458245 (E_RNA) where: Base-Base interactions energy: -292.002 where: short stacking energy: -156.541 Base-Backbone interact. energy: -0.363 local terms energy: -184.093504 where: bonds (distance) C4'-P energy: -33.549 bonds (distance) P-C4' energy: -37.452 flat angles C4'-P-C4' energy: -34.984 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -53.504 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -441.982768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.982768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.046268 (E_RNA) where: Base-Base interactions energy: -280.781 where: short stacking energy: -131.010 Base-Backbone interact. energy: -0.132 local terms energy: -161.133411 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -32.007 flat angles C4'-P-C4' energy: -35.965 flat angles P-C4'-P energy: -27.714 tors. eta vs tors. theta energy: -36.804 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -462.006444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.006444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.277459 (E_RNA) where: Base-Base interactions energy: -300.065 where: short stacking energy: -122.957 Base-Backbone interact. energy: -0.192 local terms energy: -162.021100 where: bonds (distance) C4'-P energy: -23.741 bonds (distance) P-C4' energy: -35.315 flat angles C4'-P-C4' energy: -35.778 flat angles P-C4'-P energy: -28.436 tors. eta vs tors. theta energy: -38.751 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: 5 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -396.049830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.049830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.380059 (E_RNA) where: Base-Base interactions energy: -246.021 where: short stacking energy: -104.567 Base-Backbone interact. energy: -0.648 local terms energy: -149.710689 where: bonds (distance) C4'-P energy: -29.299 bonds (distance) P-C4' energy: -38.002 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -27.395 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: 8 Temperature: 1.100000 Total energy: -389.400550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.400550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.520809 (E_RNA) where: Base-Base interactions energy: -237.870 where: short stacking energy: -115.764 Base-Backbone interact. energy: -0.739 local terms energy: -150.912014 where: bonds (distance) C4'-P energy: -27.114 bonds (distance) P-C4' energy: -35.349 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -25.878 tors. eta vs tors. theta energy: -29.600 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: 6, replica: 4 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -370.112964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.112964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.696809 (E_RNA) where: Base-Base interactions energy: -235.990 where: short stacking energy: -109.038 Base-Backbone interact. energy: -0.098 local terms energy: -134.608661 where: bonds (distance) C4'-P energy: -26.290 bonds (distance) P-C4' energy: -36.925 flat angles C4'-P-C4' energy: -26.363 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -21.886 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -361.769788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.769788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.870450 (E_RNA) where: Base-Base interactions energy: -222.184 where: short stacking energy: -102.932 Base-Backbone interact. energy: -1.594 local terms energy: -138.091595 where: bonds (distance) C4'-P energy: -26.341 bonds (distance) P-C4' energy: -33.093 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -25.377 tors. eta vs tors. theta energy: -21.028 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: 8, replica: 9 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -348.921842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.921842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.090142 (E_RNA) where: Base-Base interactions energy: -222.408 where: short stacking energy: -102.617 Base-Backbone interact. energy: -0.818 local terms energy: -125.864194 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -18.506 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: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -333.247641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.247641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.184374 (E_RNA) where: Base-Base interactions energy: -201.451 where: short stacking energy: -90.237 Base-Backbone interact. energy: 0.255 local terms energy: -133.988683 where: bonds (distance) C4'-P energy: -30.591 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -37.747 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -17.555 Dist. restrs. and SS energy: 1.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -328.977105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.977105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.070132 (E_RNA) where: Base-Base interactions energy: -217.088 where: short stacking energy: -88.130 Base-Backbone interact. energy: -0.264 local terms energy: -111.717857 where: bonds (distance) C4'-P energy: -29.153 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -35.056 flat angles P-C4'-P energy: -12.399 tors. eta vs tors. theta energy: -11.371 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: 1, replica: 6 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -475.053791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.053791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.378522 (E_RNA) where: Base-Base interactions energy: -295.675 where: short stacking energy: -164.852 Base-Backbone interact. energy: -0.248 local terms energy: -179.455610 where: bonds (distance) C4'-P energy: -30.112 bonds (distance) P-C4' energy: -36.135 flat angles C4'-P-C4' energy: -41.095 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -47.772 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -492.427842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.427842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.464260 (E_RNA) where: Base-Base interactions energy: -332.208 where: short stacking energy: -147.356 Base-Backbone interact. energy: -1.566 local terms energy: -158.690410 where: bonds (distance) C4'-P energy: -33.248 bonds (distance) P-C4' energy: -34.654 flat angles C4'-P-C4' energy: -33.931 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -32.969 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -430.979397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.979397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.108961 (E_RNA) where: Base-Base interactions energy: -269.425 where: short stacking energy: -121.361 Base-Backbone interact. energy: -0.110 local terms energy: -161.574397 where: bonds (distance) C4'-P energy: -30.530 bonds (distance) P-C4' energy: -39.552 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -36.766 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -416.569322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.569322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.792092 (E_RNA) where: Base-Base interactions energy: -255.932 where: short stacking energy: -134.410 Base-Backbone interact. energy: 0.591 local terms energy: -161.451996 where: bonds (distance) C4'-P energy: -30.834 bonds (distance) P-C4' energy: -38.395 flat angles C4'-P-C4' energy: -37.696 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -30.587 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -399.204082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.204082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.211134 (E_RNA) where: Base-Base interactions energy: -248.918 where: short stacking energy: -123.942 Base-Backbone interact. energy: -0.267 local terms energy: -150.026092 where: bonds (distance) C4'-P energy: -28.459 bonds (distance) P-C4' energy: -31.383 flat angles C4'-P-C4' energy: -34.009 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -30.654 Dist. restrs. and SS energy: 0.007 (S_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: 9 Temperature: 1.150000 Total energy: -393.976483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.976483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.157516 (E_RNA) where: Base-Base interactions energy: -255.070 where: short stacking energy: -119.262 Base-Backbone interact. energy: -0.161 local terms energy: -138.926369 where: bonds (distance) C4'-P energy: -27.709 bonds (distance) P-C4' energy: -30.733 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -26.816 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: 7, replica: 7 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -373.973693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.973693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.243971 (E_RNA) where: Base-Base interactions energy: -221.390 where: short stacking energy: -105.857 Base-Backbone interact. energy: 0.076 local terms energy: -152.929882 where: bonds (distance) C4'-P energy: -31.514 bonds (distance) P-C4' energy: -34.521 flat angles C4'-P-C4' energy: -37.207 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: -31.290 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -344.536153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.536153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.763978 (E_RNA) where: Base-Base interactions energy: -214.462 where: short stacking energy: -109.093 Base-Backbone interact. energy: -0.784 local terms energy: -129.518025 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -27.284 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -23.447 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: 9, replica: 9 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -351.561525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.561525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.395570 (E_RNA) where: Base-Base interactions energy: -225.348 where: short stacking energy: -106.067 Base-Backbone interact. energy: -0.629 local terms energy: -126.418668 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -33.550 flat angles C4'-P-C4' energy: -34.565 flat angles P-C4'-P energy: -11.610 tors. eta vs tors. theta energy: -17.784 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: 8 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -319.427216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.427216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.676343 (E_RNA) where: Base-Base interactions energy: -203.389 where: short stacking energy: -91.503 Base-Backbone interact. energy: -0.727 local terms energy: -115.560367 where: bonds (distance) C4'-P energy: -26.854 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -25.759 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -17.933 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: 1, replica: 2 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -499.126104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.126104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.270861 (E_RNA) where: Base-Base interactions energy: -336.864 where: short stacking energy: -154.567 Base-Backbone interact. energy: -2.209 local terms energy: -160.198784 where: bonds (distance) C4'-P energy: -31.485 bonds (distance) P-C4' energy: -30.176 flat angles C4'-P-C4' energy: -33.203 flat angles P-C4'-P energy: -26.047 tors. eta vs tors. theta energy: -39.288 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: 6 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -453.700615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.700615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.857669 (E_RNA) where: Base-Base interactions energy: -278.400 where: short stacking energy: -150.250 Base-Backbone interact. energy: -0.037 local terms energy: -175.421071 where: bonds (distance) C4'-P energy: -37.028 bonds (distance) P-C4' energy: -33.279 flat angles C4'-P-C4' energy: -35.574 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -45.204 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: 1 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -434.545246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.545246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.336071 (E_RNA) where: Base-Base interactions energy: -274.678 where: short stacking energy: -129.007 Base-Backbone interact. energy: -0.806 local terms energy: -159.851465 where: bonds (distance) C4'-P energy: -31.931 bonds (distance) P-C4' energy: -34.314 flat angles C4'-P-C4' energy: -35.339 flat angles P-C4'-P energy: -26.588 tors. eta vs tors. theta energy: -31.679 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: 5 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -414.485249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.485249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.844261 (E_RNA) where: Base-Base interactions energy: -260.693 where: short stacking energy: -136.698 Base-Backbone interact. energy: 0.188 local terms energy: -154.338743 where: bonds (distance) C4'-P energy: -32.887 bonds (distance) P-C4' energy: -32.794 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -40.426 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: 3 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -405.018556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.018556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.261315 (E_RNA) where: Base-Base interactions energy: -260.496 where: short stacking energy: -123.953 Base-Backbone interact. energy: 0.307 local terms energy: -145.073046 where: bonds (distance) C4'-P energy: -31.742 bonds (distance) P-C4' energy: -30.948 flat angles C4'-P-C4' energy: -26.832 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -33.320 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: 4 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -388.401184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.401184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.595797 (E_RNA) where: Base-Base interactions energy: -250.240 where: short stacking energy: -114.471 Base-Backbone interact. energy: -0.208 local terms energy: -138.147848 where: bonds (distance) C4'-P energy: -31.138 bonds (distance) P-C4' energy: -34.745 flat angles C4'-P-C4' energy: -23.223 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -25.952 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -371.642334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.642334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.866456 (E_RNA) where: Base-Base interactions energy: -234.896 where: short stacking energy: -124.865 Base-Backbone interact. energy: -0.666 local terms energy: -136.304160 where: bonds (distance) C4'-P energy: -31.886 bonds (distance) P-C4' energy: -19.329 flat angles C4'-P-C4' energy: -38.756 flat angles P-C4'-P energy: -14.135 tors. eta vs tors. theta energy: -32.198 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -351.549180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.549180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.652686 (E_RNA) where: Base-Base interactions energy: -225.012 where: short stacking energy: -101.097 Base-Backbone interact. energy: 3.945 local terms energy: -130.585230 where: bonds (distance) C4'-P energy: -29.805 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -20.240 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: 9, replica: 8 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -335.621404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.621404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.872115 (E_RNA) where: Base-Base interactions energy: -213.054 where: short stacking energy: -92.698 Base-Backbone interact. energy: 2.421 local terms energy: -125.239675 where: bonds (distance) C4'-P energy: -32.905 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -17.751 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: 10, replica: 9 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -331.643566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.643566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.946644 (E_RNA) where: Base-Base interactions energy: -210.552 where: short stacking energy: -103.390 Base-Backbone interact. energy: 1.055 local terms energy: -122.449967 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -28.557 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -20.256 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: 1, replica: 2 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -495.455500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.455500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.503309 (E_RNA) where: Base-Base interactions energy: -323.468 where: short stacking energy: -143.129 Base-Backbone interact. energy: 0.059 local terms energy: -172.094349 where: bonds (distance) C4'-P energy: -35.751 bonds (distance) P-C4' energy: -31.548 flat angles C4'-P-C4' energy: -37.309 flat angles P-C4'-P energy: -29.379 tors. eta vs tors. theta energy: -38.108 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -453.238999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.238999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.253517 (E_RNA) where: Base-Base interactions energy: -288.925 where: short stacking energy: -157.300 Base-Backbone interact. energy: -0.131 local terms energy: -165.198300 where: bonds (distance) C4'-P energy: -28.880 bonds (distance) P-C4' energy: -28.644 flat angles C4'-P-C4' energy: -40.607 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -46.311 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -425.816621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.816621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.831492 (E_RNA) where: Base-Base interactions energy: -274.013 where: short stacking energy: -141.713 Base-Backbone interact. energy: -0.310 local terms energy: -151.508659 where: bonds (distance) C4'-P energy: -27.619 bonds (distance) P-C4' energy: -37.392 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -35.028 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -410.512848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.512848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.733938 (E_RNA) where: Base-Base interactions energy: -281.526 where: short stacking energy: -133.607 Base-Backbone interact. energy: -1.017 local terms energy: -128.191162 where: bonds (distance) C4'-P energy: -33.252 bonds (distance) P-C4' energy: -21.151 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -15.016 tors. eta vs tors. theta energy: -27.005 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -380.903375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.903375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.934177 (E_RNA) where: Base-Base interactions energy: -243.663 where: short stacking energy: -120.998 Base-Backbone interact. energy: 0.779 local terms energy: -138.050568 where: bonds (distance) C4'-P energy: -26.774 bonds (distance) P-C4' energy: -33.859 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -26.224 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -366.825450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.825450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.924284 (E_RNA) where: Base-Base interactions energy: -222.090 where: short stacking energy: -104.377 Base-Backbone interact. energy: -0.199 local terms energy: -144.635255 where: bonds (distance) C4'-P energy: -28.576 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -37.003 flat angles P-C4'-P energy: -25.953 tors. eta vs tors. theta energy: -25.965 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: 7, replica: 4 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -360.846554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.846554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.055603 (E_RNA) where: Base-Base interactions energy: -234.480 where: short stacking energy: -109.647 Base-Backbone interact. energy: -0.649 local terms energy: -125.926782 where: bonds (distance) C4'-P energy: -25.760 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -17.586 tors. eta vs tors. theta energy: -24.251 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: 8, replica: 8 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -343.167061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.167061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.240941 (E_RNA) where: Base-Base interactions energy: -217.266 where: short stacking energy: -88.684 Base-Backbone interact. energy: 1.110 local terms energy: -127.084248 where: bonds (distance) C4'-P energy: -33.990 bonds (distance) P-C4' energy: -33.678 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -12.307 tors. eta vs tors. theta energy: -17.203 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: 9, replica: 10 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -347.115456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.115456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.310172 (E_RNA) where: Base-Base interactions energy: -224.592 where: short stacking energy: -97.642 Base-Backbone interact. energy: -0.860 local terms energy: -121.858743 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -22.156 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -353.517867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.517867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.633231 (E_RNA) where: Base-Base interactions energy: -218.423 where: short stacking energy: -84.952 Base-Backbone interact. energy: -0.923 local terms energy: -134.287286 where: bonds (distance) C4'-P energy: -35.194 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -18.727 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: 1, replica: 2 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -514.865906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.865906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.001790 (E_RNA) where: Base-Base interactions energy: -346.893 where: short stacking energy: -163.051 Base-Backbone interact. energy: -0.212 local terms energy: -167.896610 where: bonds (distance) C4'-P energy: -32.810 bonds (distance) P-C4' energy: -30.793 flat angles C4'-P-C4' energy: -39.869 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -45.935 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: 6 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -450.127336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.127336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.706775 (E_RNA) where: Base-Base interactions energy: -278.914 where: short stacking energy: -140.396 Base-Backbone interact. energy: -0.083 local terms energy: -171.709894 where: bonds (distance) C4'-P energy: -34.572 bonds (distance) P-C4' energy: -38.204 flat angles C4'-P-C4' energy: -39.534 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -36.066 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -421.469878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.469878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.625244 (E_RNA) where: Base-Base interactions energy: -254.793 where: short stacking energy: -134.758 Base-Backbone interact. energy: -1.045 local terms energy: -165.787390 where: bonds (distance) C4'-P energy: -29.718 bonds (distance) P-C4' energy: -34.537 flat angles C4'-P-C4' energy: -37.201 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -40.497 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: 4, replica: 3 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -390.819126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.819126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.126671 (E_RNA) where: Base-Base interactions energy: -239.386 where: short stacking energy: -118.741 Base-Backbone interact. energy: -0.654 local terms energy: -151.086323 where: bonds (distance) C4'-P energy: -35.144 bonds (distance) P-C4' energy: -34.853 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -34.666 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -380.390826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.390826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.514449 (E_RNA) where: Base-Base interactions energy: -241.971 where: short stacking energy: -109.031 Base-Backbone interact. energy: -0.461 local terms energy: -138.082861 where: bonds (distance) C4'-P energy: -26.551 bonds (distance) P-C4' energy: -30.843 flat angles C4'-P-C4' energy: -35.514 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -20.988 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -384.728620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.728620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.881792 (E_RNA) where: Base-Base interactions energy: -246.163 where: short stacking energy: -123.943 Base-Backbone interact. energy: 0.356 local terms energy: -139.074387 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -32.546 flat angles C4'-P-C4' energy: -36.671 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -27.434 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -360.198443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.198443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.296907 (E_RNA) where: Base-Base interactions energy: -232.699 where: short stacking energy: -102.308 Base-Backbone interact. energy: -0.918 local terms energy: -126.679405 where: bonds (distance) C4'-P energy: -28.567 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -27.261 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -22.872 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -337.423473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.423473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.463041 (E_RNA) where: Base-Base interactions energy: -216.470 where: short stacking energy: -95.842 Base-Backbone interact. energy: -0.639 local terms energy: -120.353841 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -16.248 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -332.003222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.003222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.129429 (E_RNA) where: Base-Base interactions energy: -198.131 where: short stacking energy: -90.070 Base-Backbone interact. energy: 0.555 local terms energy: -134.554036 where: bonds (distance) C4'-P energy: -28.817 bonds (distance) P-C4' energy: -31.302 flat angles C4'-P-C4' energy: -25.120 flat angles P-C4'-P energy: -25.565 tors. eta vs tors. theta energy: -23.750 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: 10, replica: 10 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -335.758995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.758995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.914771 (E_RNA) where: Base-Base interactions energy: -196.324 where: short stacking energy: -91.637 Base-Backbone interact. energy: -0.294 local terms energy: -139.296596 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -37.499 flat angles C4'-P-C4' energy: -35.565 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -17.790 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: 1, replica: 2 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -526.358442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.358442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.648534 (E_RNA) where: Base-Base interactions energy: -358.490 where: short stacking energy: -147.060 Base-Backbone interact. energy: -0.767 local terms energy: -167.392375 where: bonds (distance) C4'-P energy: -37.371 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -38.476 flat angles P-C4'-P energy: -26.044 tors. eta vs tors. theta energy: -37.725 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: 6 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -448.533513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.533513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.679874 (E_RNA) where: Base-Base interactions energy: -281.656 where: short stacking energy: -142.030 Base-Backbone interact. energy: -1.232 local terms energy: -165.791650 where: bonds (distance) C4'-P energy: -34.913 bonds (distance) P-C4' energy: -32.730 flat angles C4'-P-C4' energy: -38.330 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -36.468 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: 1 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -431.287438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.287438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.770559 (E_RNA) where: Base-Base interactions energy: -259.473 where: short stacking energy: -135.379 Base-Backbone interact. energy: -1.145 local terms energy: -171.153199 where: bonds (distance) C4'-P energy: -35.125 bonds (distance) P-C4' energy: -31.132 flat angles C4'-P-C4' energy: -38.239 flat angles P-C4'-P energy: -30.155 tors. eta vs tors. theta energy: -36.502 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -396.370337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.370337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.697787 (E_RNA) where: Base-Base interactions energy: -254.366 where: short stacking energy: -127.953 Base-Backbone interact. energy: -0.665 local terms energy: -141.666333 where: bonds (distance) C4'-P energy: -33.376 bonds (distance) P-C4' energy: -27.487 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -30.568 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -386.788673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.788673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.846641 (E_RNA) where: Base-Base interactions energy: -239.900 where: short stacking energy: -115.516 Base-Backbone interact. energy: -0.951 local terms energy: -145.995651 where: bonds (distance) C4'-P energy: -33.520 bonds (distance) P-C4' energy: -39.028 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -23.936 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -388.431017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.431017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.627764 (E_RNA) where: Base-Base interactions energy: -247.867 where: short stacking energy: -109.040 Base-Backbone interact. energy: -0.018 local terms energy: -140.743075 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -31.491 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -28.899 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -363.051967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.051967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.831132 (E_RNA) where: Base-Base interactions energy: -218.427 where: short stacking energy: -101.790 Base-Backbone interact. energy: -0.788 local terms energy: -144.615361 where: bonds (distance) C4'-P energy: -35.769 bonds (distance) P-C4' energy: -32.691 flat angles C4'-P-C4' energy: -33.209 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -19.509 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: 8, replica: 9 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -363.279721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.279721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.669835 (E_RNA) where: Base-Base interactions energy: -232.187 where: short stacking energy: -107.354 Base-Backbone interact. energy: -0.267 local terms energy: -131.216076 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -23.911 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -345.770113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.770113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.619870 (E_RNA) where: Base-Base interactions energy: -222.903 where: short stacking energy: -94.134 Base-Backbone interact. energy: -1.568 local terms energy: -122.149260 where: bonds (distance) C4'-P energy: -32.800 bonds (distance) P-C4' energy: -30.706 flat angles C4'-P-C4' energy: -24.187 flat angles P-C4'-P energy: -9.112 tors. eta vs tors. theta energy: -25.344 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: 10, replica: 10 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -336.311318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.311318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.375931 (E_RNA) where: Base-Base interactions energy: -200.883 where: short stacking energy: -93.335 Base-Backbone interact. energy: 0.216 local terms energy: -135.709070 where: bonds (distance) C4'-P energy: -29.850 bonds (distance) P-C4' energy: -32.327 flat angles C4'-P-C4' energy: -26.862 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -22.532 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: 1, replica: 2 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -530.812492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.812492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.069074 (E_RNA) where: Base-Base interactions energy: -360.293 where: short stacking energy: -159.658 Base-Backbone interact. energy: -1.574 local terms energy: -169.202128 where: bonds (distance) C4'-P energy: -36.505 bonds (distance) P-C4' energy: -38.403 flat angles C4'-P-C4' energy: -33.617 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -37.986 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -448.947244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.947244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.990144 (E_RNA) where: Base-Base interactions energy: -288.084 where: short stacking energy: -150.617 Base-Backbone interact. energy: 1.257 local terms energy: -162.163194 where: bonds (distance) C4'-P energy: -25.748 bonds (distance) P-C4' energy: -34.677 flat angles C4'-P-C4' energy: -37.302 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -44.063 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: 5 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -430.378448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.378448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.403432 (E_RNA) where: Base-Base interactions energy: -265.137 where: short stacking energy: -148.144 Base-Backbone interact. energy: -0.506 local terms energy: -164.760583 where: bonds (distance) C4'-P energy: -33.885 bonds (distance) P-C4' energy: -36.129 flat angles C4'-P-C4' energy: -35.863 flat angles P-C4'-P energy: -17.849 tors. eta vs tors. theta energy: -41.034 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: 4, replica: 1 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -411.288508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.288508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.610195 (E_RNA) where: Base-Base interactions energy: -260.430 where: short stacking energy: -139.875 Base-Backbone interact. energy: -0.737 local terms energy: -150.443455 where: bonds (distance) C4'-P energy: -35.754 bonds (distance) P-C4' energy: -20.347 flat angles C4'-P-C4' energy: -33.507 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -40.372 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -392.464676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.464676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.676064 (E_RNA) where: Base-Base interactions energy: -237.595 where: short stacking energy: -120.007 Base-Backbone interact. energy: -1.588 local terms energy: -153.493469 where: bonds (distance) C4'-P energy: -35.677 bonds (distance) P-C4' energy: -33.850 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -31.892 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -357.526335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.526335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.567702 (E_RNA) where: Base-Base interactions energy: -225.272 where: short stacking energy: -100.388 Base-Backbone interact. energy: -0.835 local terms energy: -131.460915 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -22.121 flat angles C4'-P-C4' energy: -37.216 flat angles P-C4'-P energy: -27.318 tors. eta vs tors. theta energy: -20.327 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -362.145826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.145826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.385513 (E_RNA) where: Base-Base interactions energy: -222.490 where: short stacking energy: -103.997 Base-Backbone interact. energy: 1.056 local terms energy: -140.951320 where: bonds (distance) C4'-P energy: -28.774 bonds (distance) P-C4' energy: -38.856 flat angles C4'-P-C4' energy: -35.421 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -20.955 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: 9 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -376.004999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.004999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.757144 (E_RNA) where: Base-Base interactions energy: -229.689 where: short stacking energy: -106.736 Base-Backbone interact. energy: -0.607 local terms energy: -146.460720 where: bonds (distance) C4'-P energy: -31.396 bonds (distance) P-C4' energy: -39.944 flat angles C4'-P-C4' energy: -33.813 flat angles P-C4'-P energy: -11.970 tors. eta vs tors. theta energy: -29.338 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: 9, replica: 8 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -344.227868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.227868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.889189 (E_RNA) where: Base-Base interactions energy: -222.986 where: short stacking energy: -93.579 Base-Backbone interact. energy: -0.599 local terms energy: -121.304592 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -38.035 flat angles P-C4'-P energy: -12.295 tors. eta vs tors. theta energy: -19.895 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: 10, replica: 10 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -327.822941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.822941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.405200 (E_RNA) where: Base-Base interactions energy: -209.393 where: short stacking energy: -100.094 Base-Backbone interact. energy: 3.635 local terms energy: -122.647665 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -30.701 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -20.702 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: 1, replica: 2 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -537.493027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.493027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.564525 (E_RNA) where: Base-Base interactions energy: -371.010 where: short stacking energy: -145.651 Base-Backbone interact. energy: 0.563 local terms energy: -167.117375 where: bonds (distance) C4'-P energy: -28.973 bonds (distance) P-C4' energy: -31.018 flat angles C4'-P-C4' energy: -34.803 flat angles P-C4'-P energy: -29.317 tors. eta vs tors. theta energy: -43.006 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -458.558311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.558311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.663286 (E_RNA) where: Base-Base interactions energy: -297.966 where: short stacking energy: -141.302 Base-Backbone interact. energy: -0.392 local terms energy: -160.304838 where: bonds (distance) C4'-P energy: -27.310 bonds (distance) P-C4' energy: -33.263 flat angles C4'-P-C4' energy: -37.418 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -40.162 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: 6 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -415.075695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.075695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.538451 (E_RNA) where: Base-Base interactions energy: -257.650 where: short stacking energy: -135.218 Base-Backbone interact. energy: -0.086 local terms energy: -157.802341 where: bonds (distance) C4'-P energy: -34.426 bonds (distance) P-C4' energy: -37.130 flat angles C4'-P-C4' energy: -35.977 flat angles P-C4'-P energy: -16.618 tors. eta vs tors. theta energy: -33.651 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: 15 Temperature: 1.050000 Total energy: -409.764295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.764295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.825406 (E_RNA) where: Base-Base interactions energy: -263.806 where: short stacking energy: -119.586 Base-Backbone interact. energy: -0.082 local terms energy: -145.937704 where: bonds (distance) C4'-P energy: -31.507 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -37.204 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -25.975 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -397.339852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.339852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.357631 (E_RNA) where: Base-Base interactions energy: -244.954 where: short stacking energy: -114.508 Base-Backbone interact. energy: -0.419 local terms energy: -151.984991 where: bonds (distance) C4'-P energy: -32.907 bonds (distance) P-C4' energy: -33.303 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -34.511 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -386.039630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.039630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.351121 (E_RNA) where: Base-Base interactions energy: -241.267 where: short stacking energy: -108.332 Base-Backbone interact. energy: -0.511 local terms energy: -144.573108 where: bonds (distance) C4'-P energy: -27.993 bonds (distance) P-C4' energy: -38.293 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -31.363 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -359.212113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.212113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.696326 (E_RNA) where: Base-Base interactions energy: -214.498 where: short stacking energy: -98.770 Base-Backbone interact. energy: 0.186 local terms energy: -145.383442 where: bonds (distance) C4'-P energy: -37.554 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -33.322 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -22.149 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: 8, replica: 9 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -356.777666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.777666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.960462 (E_RNA) where: Base-Base interactions energy: -230.900 where: short stacking energy: -91.209 Base-Backbone interact. energy: 0.224 local terms energy: -126.284668 where: bonds (distance) C4'-P energy: -30.765 bonds (distance) P-C4' energy: -33.769 flat angles C4'-P-C4' energy: -23.566 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -16.552 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: 9, replica: 8 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -323.833948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.833948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.204803 (E_RNA) where: Base-Base interactions energy: -204.221 where: short stacking energy: -91.744 Base-Backbone interact. energy: 2.991 local terms energy: -122.974889 where: bonds (distance) C4'-P energy: -29.566 bonds (distance) P-C4' energy: -28.886 flat angles C4'-P-C4' energy: -35.802 flat angles P-C4'-P energy: -9.885 tors. eta vs tors. theta energy: -18.837 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -338.321080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.321080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.472243 (E_RNA) where: Base-Base interactions energy: -217.447 where: short stacking energy: -110.309 Base-Backbone interact. energy: 2.725 local terms energy: -123.749414 where: bonds (distance) C4'-P energy: -26.986 bonds (distance) P-C4' energy: -36.428 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -12.362 tors. eta vs tors. theta energy: -20.304 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: 1, replica: 2 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -528.115227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.115227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.226883 (E_RNA) where: Base-Base interactions energy: -369.589 where: short stacking energy: -160.904 Base-Backbone interact. energy: 1.574 local terms energy: -160.211510 where: bonds (distance) C4'-P energy: -28.345 bonds (distance) P-C4' energy: -32.416 flat angles C4'-P-C4' energy: -39.429 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -42.080 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: 5 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -479.939714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.939714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.955887 (E_RNA) where: Base-Base interactions energy: -323.024 where: short stacking energy: -143.551 Base-Backbone interact. energy: -0.429 local terms energy: -156.503197 where: bonds (distance) C4'-P energy: -31.345 bonds (distance) P-C4' energy: -28.506 flat angles C4'-P-C4' energy: -35.191 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -37.545 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -420.120161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.120161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.120161 (E_RNA) where: Base-Base interactions energy: -271.172 where: short stacking energy: -130.690 Base-Backbone interact. energy: -0.221 local terms energy: -148.726920 where: bonds (distance) C4'-P energy: -36.450 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -33.510 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: 4, replica: 6 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -423.313014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.313014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.629127 (E_RNA) where: Base-Base interactions energy: -277.954 where: short stacking energy: -126.729 Base-Backbone interact. energy: 0.055 local terms energy: -145.730342 where: bonds (distance) C4'-P energy: -31.732 bonds (distance) P-C4' energy: -32.349 flat angles C4'-P-C4' energy: -35.229 flat angles P-C4'-P energy: -14.584 tors. eta vs tors. theta energy: -31.837 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -404.683755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.683755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.032938 (E_RNA) where: Base-Base interactions energy: -261.506 where: short stacking energy: -125.897 Base-Backbone interact. energy: -0.028 local terms energy: -143.499125 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -29.211 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -38.296 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: 1 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -374.960871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.960871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.175845 (E_RNA) where: Base-Base interactions energy: -223.677 where: short stacking energy: -105.222 Base-Backbone interact. energy: -0.129 local terms energy: -151.369098 where: bonds (distance) C4'-P energy: -36.482 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -35.934 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -30.521 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: 3 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -349.082437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.082437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.412745 (E_RNA) where: Base-Base interactions energy: -215.232 where: short stacking energy: -103.561 Base-Backbone interact. energy: -0.494 local terms energy: -133.687144 where: bonds (distance) C4'-P energy: -33.343 bonds (distance) P-C4' energy: -33.858 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -12.959 tors. eta vs tors. theta energy: -21.138 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -363.382393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.382393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.442159 (E_RNA) where: Base-Base interactions energy: -229.784 where: short stacking energy: -100.657 Base-Backbone interact. energy: 3.080 local terms energy: -136.737857 where: bonds (distance) C4'-P energy: -24.117 bonds (distance) P-C4' energy: -34.682 flat angles C4'-P-C4' energy: -33.975 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -20.545 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: 9, replica: 10 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -341.611497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.611497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.811303 (E_RNA) where: Base-Base interactions energy: -211.127 where: short stacking energy: -103.448 Base-Backbone interact. energy: -0.316 local terms energy: -130.368261 where: bonds (distance) C4'-P energy: -31.384 bonds (distance) P-C4' energy: -34.959 flat angles C4'-P-C4' energy: -19.705 flat angles P-C4'-P energy: -18.159 tors. eta vs tors. theta energy: -26.161 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: 10, replica: 8 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -343.257998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.257998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.751567 (E_RNA) where: Base-Base interactions energy: -228.896 where: short stacking energy: -90.543 Base-Backbone interact. energy: 1.000 local terms energy: -115.855552 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -28.733 flat angles C4'-P-C4' energy: -27.336 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: -19.113 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -528.832216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.832216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.099712 (E_RNA) where: Base-Base interactions energy: -366.334 where: short stacking energy: -155.132 Base-Backbone interact. energy: 0.358 local terms energy: -163.124316 where: bonds (distance) C4'-P energy: -32.156 bonds (distance) P-C4' energy: -33.584 flat angles C4'-P-C4' energy: -32.758 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -41.261 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -474.831210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.831210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.836713 (E_RNA) where: Base-Base interactions energy: -308.416 where: short stacking energy: -145.508 Base-Backbone interact. energy: -0.037 local terms energy: -166.383800 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -36.256 flat angles C4'-P-C4' energy: -42.920 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -38.270 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -430.759231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.759231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.849304 (E_RNA) where: Base-Base interactions energy: -273.028 where: short stacking energy: -135.348 Base-Backbone interact. energy: -1.108 local terms energy: -156.712930 where: bonds (distance) C4'-P energy: -32.444 bonds (distance) P-C4' energy: -30.302 flat angles C4'-P-C4' energy: -35.241 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -33.955 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -427.002019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.002019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.382692 (E_RNA) where: Base-Base interactions energy: -275.214 where: short stacking energy: -132.361 Base-Backbone interact. energy: -0.112 local terms energy: -152.057082 where: bonds (distance) C4'-P energy: -26.055 bonds (distance) P-C4' energy: -33.875 flat angles C4'-P-C4' energy: -38.533 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -30.525 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: 4 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -384.086167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.086167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.613886 (E_RNA) where: Base-Base interactions energy: -234.480 where: short stacking energy: -118.828 Base-Backbone interact. energy: -0.512 local terms energy: -149.620948 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -33.317 flat angles C4'-P-C4' energy: -35.472 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -32.068 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -373.522950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.522950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.988694 (E_RNA) where: Base-Base interactions energy: -230.374 where: short stacking energy: -116.913 Base-Backbone interact. energy: -0.558 local terms energy: -143.056380 where: bonds (distance) C4'-P energy: -31.172 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -37.497 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -25.175 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -370.839995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.839995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.676035 (E_RNA) where: Base-Base interactions energy: -230.402 where: short stacking energy: -115.710 Base-Backbone interact. energy: -0.056 local terms energy: -141.217939 where: bonds (distance) C4'-P energy: -24.750 bonds (distance) P-C4' energy: -34.802 flat angles C4'-P-C4' energy: -34.024 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -27.490 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: 8, replica: 10 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -347.344454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.344454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.980851 (E_RNA) where: Base-Base interactions energy: -216.938 where: short stacking energy: -107.364 Base-Backbone interact. energy: 1.153 local terms energy: -132.195133 where: bonds (distance) C4'-P energy: -28.138 bonds (distance) P-C4' energy: -25.680 flat angles C4'-P-C4' energy: -35.799 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -19.900 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: 9, replica: 9 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -330.153336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.153336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.318539 (E_RNA) where: Base-Base interactions energy: -216.343 where: short stacking energy: -93.498 Base-Backbone interact. energy: -0.888 local terms energy: -113.087779 where: bonds (distance) C4'-P energy: -16.267 bonds (distance) P-C4' energy: -29.237 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -16.474 tors. eta vs tors. theta energy: -23.517 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: 10, replica: 8 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -317.548901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.548901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.553625 (E_RNA) where: Base-Base interactions energy: -194.521 where: short stacking energy: -87.312 Base-Backbone interact. energy: 2.308 local terms energy: -125.341258 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -35.714 flat angles P-C4'-P energy: -15.475 tors. eta vs tors. theta energy: -20.683 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -542.291679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.291679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.301177 (E_RNA) where: Base-Base interactions energy: -367.650 where: short stacking energy: -161.209 Base-Backbone interact. energy: 1.018 local terms energy: -175.669224 where: bonds (distance) C4'-P energy: -36.433 bonds (distance) P-C4' energy: -35.524 flat angles C4'-P-C4' energy: -38.872 flat angles P-C4'-P energy: -27.649 tors. eta vs tors. theta energy: -37.192 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -496.399312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.399312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.849568 (E_RNA) where: Base-Base interactions energy: -334.598 where: short stacking energy: -143.436 Base-Backbone interact. energy: -0.474 local terms energy: -161.777462 where: bonds (distance) C4'-P energy: -29.022 bonds (distance) P-C4' energy: -34.073 flat angles C4'-P-C4' energy: -37.651 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -35.358 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: 7 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -416.834067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.834067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.893748 (E_RNA) where: Base-Base interactions energy: -266.719 where: short stacking energy: -122.844 Base-Backbone interact. energy: -0.285 local terms energy: -149.890092 where: bonds (distance) C4'-P energy: -33.310 bonds (distance) P-C4' energy: -30.785 flat angles C4'-P-C4' energy: -33.930 flat angles P-C4'-P energy: -25.364 tors. eta vs tors. theta energy: -26.501 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -414.791703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.791703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.798824 (E_RNA) where: Base-Base interactions energy: -264.800 where: short stacking energy: -126.713 Base-Backbone interact. energy: -0.072 local terms energy: -149.926235 where: bonds (distance) C4'-P energy: -31.456 bonds (distance) P-C4' energy: -30.345 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -35.839 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -380.365386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.365386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.454779 (E_RNA) where: Base-Base interactions energy: -242.853 where: short stacking energy: -117.031 Base-Backbone interact. energy: -0.436 local terms energy: -137.165085 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -34.043 flat angles C4'-P-C4' energy: -37.051 flat angles P-C4'-P energy: -15.443 tors. eta vs tors. theta energy: -28.780 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -382.434580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.434580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.824948 (E_RNA) where: Base-Base interactions energy: -238.073 where: short stacking energy: -112.059 Base-Backbone interact. energy: -0.340 local terms energy: -144.411097 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -35.151 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -29.541 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -373.807224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.807224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.980095 (E_RNA) where: Base-Base interactions energy: -246.126 where: short stacking energy: -128.893 Base-Backbone interact. energy: -0.631 local terms energy: -127.222509 where: bonds (distance) C4'-P energy: -17.650 bonds (distance) P-C4' energy: -32.478 flat angles C4'-P-C4' energy: -27.940 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -23.939 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -362.701462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.701462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.819493 (E_RNA) where: Base-Base interactions energy: -229.089 where: short stacking energy: -111.552 Base-Backbone interact. energy: 1.199 local terms energy: -134.929453 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -30.004 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -27.956 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: 9, replica: 8 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -344.230380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.230380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.547559 (E_RNA) where: Base-Base interactions energy: -221.809 where: short stacking energy: -100.297 Base-Backbone interact. energy: -0.795 local terms energy: -121.943707 where: bonds (distance) C4'-P energy: -26.857 bonds (distance) P-C4' energy: -34.635 flat angles C4'-P-C4' energy: -18.996 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: -24.143 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -339.178535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.178535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.191347 (E_RNA) where: Base-Base interactions energy: -202.964 where: short stacking energy: -90.157 Base-Backbone interact. energy: -0.501 local terms energy: -135.726618 where: bonds (distance) C4'-P energy: -34.311 bonds (distance) P-C4' energy: -33.502 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -19.080 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -551.492584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.492584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.537366 (E_RNA) where: Base-Base interactions energy: -377.318 where: short stacking energy: -164.874 Base-Backbone interact. energy: 0.182 local terms energy: -174.401441 where: bonds (distance) C4'-P energy: -37.131 bonds (distance) P-C4' energy: -36.717 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -27.592 tors. eta vs tors. theta energy: -43.597 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: 5 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -517.469754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.469754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.469754 (E_RNA) where: Base-Base interactions energy: -331.316 where: short stacking energy: -150.154 Base-Backbone interact. energy: -1.058 local terms energy: -185.096053 where: bonds (distance) C4'-P energy: -40.121 bonds (distance) P-C4' energy: -33.784 flat angles C4'-P-C4' energy: -39.582 flat angles P-C4'-P energy: -28.384 tors. eta vs tors. theta energy: -43.225 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -428.305941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.305941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.421743 (E_RNA) where: Base-Base interactions energy: -274.638 where: short stacking energy: -135.960 Base-Backbone interact. energy: -0.175 local terms energy: -153.608050 where: bonds (distance) C4'-P energy: -38.891 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -39.614 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -407.310818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.310818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.626274 (E_RNA) where: Base-Base interactions energy: -247.825 where: short stacking energy: -130.004 Base-Backbone interact. energy: -0.136 local terms energy: -159.664837 where: bonds (distance) C4'-P energy: -34.122 bonds (distance) P-C4' energy: -31.733 flat angles C4'-P-C4' energy: -35.723 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -34.605 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: 6 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -380.423190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.423190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.443791 (E_RNA) where: Base-Base interactions energy: -239.831 where: short stacking energy: -116.688 Base-Backbone interact. energy: -0.556 local terms energy: -140.057009 where: bonds (distance) C4'-P energy: -36.225 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -17.412 tors. eta vs tors. theta energy: -30.503 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -377.177852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.177852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.224528 (E_RNA) where: Base-Base interactions energy: -234.758 where: short stacking energy: -112.505 Base-Backbone interact. energy: 0.418 local terms energy: -142.884466 where: bonds (distance) C4'-P energy: -28.891 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -27.840 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: 7, replica: 10 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -359.374307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.374307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.638423 (E_RNA) where: Base-Base interactions energy: -229.576 where: short stacking energy: -120.317 Base-Backbone interact. energy: -1.375 local terms energy: -128.687498 where: bonds (distance) C4'-P energy: -32.740 bonds (distance) P-C4' energy: -14.711 flat angles C4'-P-C4' energy: -27.604 flat angles P-C4'-P energy: -27.327 tors. eta vs tors. theta energy: -26.306 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: 1 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -347.613315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.613315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.982045 (E_RNA) where: Base-Base interactions energy: -213.212 where: short stacking energy: -102.856 Base-Backbone interact. energy: -0.434 local terms energy: -134.336131 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -31.368 flat angles C4'-P-C4' energy: -28.350 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -29.620 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -338.544892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.544892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.646883 (E_RNA) where: Base-Base interactions energy: -214.564 where: short stacking energy: -97.962 Base-Backbone interact. energy: 1.037 local terms energy: -125.119952 where: bonds (distance) C4'-P energy: -32.177 bonds (distance) P-C4' energy: -30.982 flat angles C4'-P-C4' energy: -22.876 flat angles P-C4'-P energy: -15.868 tors. eta vs tors. theta energy: -23.217 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: 10, replica: 9 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -338.722209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.722209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.747031 (E_RNA) where: Base-Base interactions energy: -210.441 where: short stacking energy: -93.382 Base-Backbone interact. energy: 0.146 local terms energy: -128.452040 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -33.342 flat angles C4'-P-C4' energy: -37.586 flat angles P-C4'-P energy: -13.058 tors. eta vs tors. theta energy: -21.722 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: 1, replica: 2 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -532.156325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.156325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.243048 (E_RNA) where: Base-Base interactions energy: -363.450 where: short stacking energy: -149.268 Base-Backbone interact. energy: -0.530 local terms energy: -168.262945 where: bonds (distance) C4'-P energy: -32.079 bonds (distance) P-C4' energy: -32.704 flat angles C4'-P-C4' energy: -40.582 flat angles P-C4'-P energy: -27.487 tors. eta vs tors. theta energy: -35.412 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: 5 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -527.942499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.942499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.030098 (E_RNA) where: Base-Base interactions energy: -345.110 where: short stacking energy: -155.780 Base-Backbone interact. energy: -0.102 local terms energy: -182.818012 where: bonds (distance) C4'-P energy: -35.420 bonds (distance) P-C4' energy: -39.089 flat angles C4'-P-C4' energy: -38.438 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -46.486 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: 3, replica: 7 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -423.555392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.555392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.703369 (E_RNA) where: Base-Base interactions energy: -268.063 where: short stacking energy: -126.071 Base-Backbone interact. energy: 0.522 local terms energy: -156.162317 where: bonds (distance) C4'-P energy: -37.281 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -34.875 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -391.234080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.234080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.409039 (E_RNA) where: Base-Base interactions energy: -241.781 where: short stacking energy: -117.077 Base-Backbone interact. energy: -0.828 local terms energy: -148.800586 where: bonds (distance) C4'-P energy: -31.350 bonds (distance) P-C4' energy: -38.149 flat angles C4'-P-C4' energy: -38.058 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -22.007 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: 6 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -389.198533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.198533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.233536 (E_RNA) where: Base-Base interactions energy: -235.259 where: short stacking energy: -118.821 Base-Backbone interact. energy: -0.149 local terms energy: -153.825470 where: bonds (distance) C4'-P energy: -31.980 bonds (distance) P-C4' energy: -35.240 flat angles C4'-P-C4' energy: -36.829 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -30.506 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -374.484532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.484532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.838487 (E_RNA) where: Base-Base interactions energy: -240.386 where: short stacking energy: -119.509 Base-Backbone interact. energy: -0.365 local terms energy: -134.086887 where: bonds (distance) C4'-P energy: -25.690 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -27.182 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -354.451842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.451842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.893323 (E_RNA) where: Base-Base interactions energy: -219.454 where: short stacking energy: -105.004 Base-Backbone interact. energy: -0.199 local terms energy: -135.239657 where: bonds (distance) C4'-P energy: -29.181 bonds (distance) P-C4' energy: -26.814 flat angles C4'-P-C4' energy: -37.177 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -21.908 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: 10 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -351.787036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.787036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.039083 (E_RNA) where: Base-Base interactions energy: -221.903 where: short stacking energy: -110.312 Base-Backbone interact. energy: 0.689 local terms energy: -131.825106 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -31.668 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -25.078 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -332.537511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.537511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.741490 (E_RNA) where: Base-Base interactions energy: -220.526 where: short stacking energy: -99.250 Base-Backbone interact. energy: 0.923 local terms energy: -113.138656 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -25.331 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -17.119 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: 10, replica: 8 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -334.114526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.114526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.231126 (E_RNA) where: Base-Base interactions energy: -207.529 where: short stacking energy: -98.042 Base-Backbone interact. energy: -0.249 local terms energy: -126.452691 where: bonds (distance) C4'-P energy: -29.048 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -18.443 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: 1, replica: 2 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -557.147370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.147370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.196777 (E_RNA) where: Base-Base interactions energy: -383.948 where: short stacking energy: -163.265 Base-Backbone interact. energy: -0.928 local terms energy: -172.321065 where: bonds (distance) C4'-P energy: -32.430 bonds (distance) P-C4' energy: -35.011 flat angles C4'-P-C4' energy: -34.208 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -46.747 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: 5 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -519.693753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.693753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.129737 (E_RNA) where: Base-Base interactions energy: -345.728 where: short stacking energy: -162.274 Base-Backbone interact. energy: -0.525 local terms energy: -173.876443 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -37.592 flat angles C4'-P-C4' energy: -34.750 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -52.361 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -477.446424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.446424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.601393 (E_RNA) where: Base-Base interactions energy: -310.687 where: short stacking energy: -152.113 Base-Backbone interact. energy: 0.863 local terms energy: -167.778013 where: bonds (distance) C4'-P energy: -32.555 bonds (distance) P-C4' energy: -31.778 flat angles C4'-P-C4' energy: -38.030 flat angles P-C4'-P energy: -26.243 tors. eta vs tors. theta energy: -39.172 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: 3 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -399.197656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.197656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.693424 (E_RNA) where: Base-Base interactions energy: -250.654 where: short stacking energy: -131.699 Base-Backbone interact. energy: -0.240 local terms energy: -148.798687 where: bonds (distance) C4'-P energy: -28.247 bonds (distance) P-C4' energy: -31.101 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -29.774 tors. eta vs tors. theta energy: -28.529 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: 5, replica: 6 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -395.432752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.432752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.680184 (E_RNA) where: Base-Base interactions energy: -251.199 where: short stacking energy: -117.267 Base-Backbone interact. energy: -0.196 local terms energy: -144.285518 where: bonds (distance) C4'-P energy: -31.777 bonds (distance) P-C4' energy: -33.773 flat angles C4'-P-C4' energy: -34.270 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -26.518 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -378.885688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.885688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.136168 (E_RNA) where: Base-Base interactions energy: -242.462 where: short stacking energy: -117.457 Base-Backbone interact. energy: -0.758 local terms energy: -135.916146 where: bonds (distance) C4'-P energy: -27.736 bonds (distance) P-C4' energy: -32.967 flat angles C4'-P-C4' energy: -34.540 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -23.076 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: 1 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -360.323493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.323493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.503854 (E_RNA) where: Base-Base interactions energy: -240.871 where: short stacking energy: -114.551 Base-Backbone interact. energy: -0.694 local terms energy: -118.939013 where: bonds (distance) C4'-P energy: -25.959 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -13.675 tors. eta vs tors. theta energy: -23.300 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -366.404869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.404869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.707222 (E_RNA) where: Base-Base interactions energy: -217.492 where: short stacking energy: -95.224 Base-Backbone interact. energy: -1.032 local terms energy: -148.182927 where: bonds (distance) C4'-P energy: -31.043 bonds (distance) P-C4' energy: -38.287 flat angles C4'-P-C4' energy: -29.178 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -26.540 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -330.849592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.849592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.958964 (E_RNA) where: Base-Base interactions energy: -193.130 where: short stacking energy: -88.101 Base-Backbone interact. energy: -0.297 local terms energy: -137.532227 where: bonds (distance) C4'-P energy: -32.695 bonds (distance) P-C4' energy: -34.649 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -25.567 tors. eta vs tors. theta energy: -16.035 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -338.206159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.206159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.475634 (E_RNA) where: Base-Base interactions energy: -207.123 where: short stacking energy: -92.207 Base-Backbone interact. energy: 0.565 local terms energy: -131.917983 where: bonds (distance) C4'-P energy: -31.159 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -24.644 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: 1, replica: 2 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -558.024677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.024677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.062623 (E_RNA) where: Base-Base interactions energy: -381.617 where: short stacking energy: -157.383 Base-Backbone interact. energy: -0.709 local terms energy: -175.736742 where: bonds (distance) C4'-P energy: -34.689 bonds (distance) P-C4' energy: -37.242 flat angles C4'-P-C4' energy: -36.398 flat angles P-C4'-P energy: -26.185 tors. eta vs tors. theta energy: -41.222 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -509.822712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.822712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.935116 (E_RNA) where: Base-Base interactions energy: -348.562 where: short stacking energy: -149.067 Base-Backbone interact. energy: 1.225 local terms energy: -162.598152 where: bonds (distance) C4'-P energy: -36.280 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -36.131 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -45.897 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: 7 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -488.289117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.289117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.430531 (E_RNA) where: Base-Base interactions energy: -324.979 where: short stacking energy: -143.695 Base-Backbone interact. energy: 0.464 local terms energy: -163.915679 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -34.431 flat angles C4'-P-C4' energy: -32.774 flat angles P-C4'-P energy: -25.959 tors. eta vs tors. theta energy: -43.385 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: 3 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -421.228238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.228238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.228238 (E_RNA) where: Base-Base interactions energy: -269.067 where: short stacking energy: -124.448 Base-Backbone interact. energy: 0.459 local terms energy: -152.620488 where: bonds (distance) C4'-P energy: -36.902 bonds (distance) P-C4' energy: -33.494 flat angles C4'-P-C4' energy: -33.841 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -26.960 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: 5, replica: 6 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -428.235014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.235014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.644322 (E_RNA) where: Base-Base interactions energy: -273.532 where: short stacking energy: -124.091 Base-Backbone interact. energy: 0.460 local terms energy: -155.572509 where: bonds (distance) C4'-P energy: -32.912 bonds (distance) P-C4' energy: -33.409 flat angles C4'-P-C4' energy: -40.448 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -27.461 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: 4 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -383.072920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.072920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.145846 (E_RNA) where: Base-Base interactions energy: -248.889 where: short stacking energy: -123.391 Base-Backbone interact. energy: -0.524 local terms energy: -133.733365 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -34.821 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -28.018 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: 7, replica: 1 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -363.562536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.562536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.031044 (E_RNA) where: Base-Base interactions energy: -228.530 where: short stacking energy: -111.079 Base-Backbone interact. energy: 0.812 local terms energy: -136.312460 where: bonds (distance) C4'-P energy: -31.881 bonds (distance) P-C4' energy: -19.876 flat angles C4'-P-C4' energy: -34.733 flat angles P-C4'-P energy: -26.119 tors. eta vs tors. theta energy: -23.704 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: 8, replica: 9 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -359.266459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.266459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.473556 (E_RNA) where: Base-Base interactions energy: -225.295 where: short stacking energy: -101.258 Base-Backbone interact. energy: -0.015 local terms energy: -134.164074 where: bonds (distance) C4'-P energy: -27.061 bonds (distance) P-C4' energy: -30.309 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -23.334 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: 9, replica: 8 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -349.940358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.940358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.353080 (E_RNA) where: Base-Base interactions energy: -219.677 where: short stacking energy: -102.611 Base-Backbone interact. energy: -0.957 local terms energy: -129.718524 where: bonds (distance) C4'-P energy: -28.170 bonds (distance) P-C4' energy: -19.096 flat angles C4'-P-C4' energy: -34.089 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -26.627 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -331.879785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.879785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.242002 (E_RNA) where: Base-Base interactions energy: -200.071 where: short stacking energy: -94.219 Base-Backbone interact. energy: -0.130 local terms energy: -132.040621 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -38.742 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -17.166 tors. eta vs tors. theta energy: -15.844 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: 1, replica: 2 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -555.841845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.841845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.997555 (E_RNA) where: Base-Base interactions energy: -389.416 where: short stacking energy: -167.939 Base-Backbone interact. energy: 0.441 local terms energy: -167.022474 where: bonds (distance) C4'-P energy: -32.143 bonds (distance) P-C4' energy: -33.599 flat angles C4'-P-C4' energy: -34.512 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -43.903 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: 5 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -513.481408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.481408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.486932 (E_RNA) where: Base-Base interactions energy: -345.827 where: short stacking energy: -165.348 Base-Backbone interact. energy: -0.920 local terms energy: -166.740446 where: bonds (distance) C4'-P energy: -36.524 bonds (distance) P-C4' energy: -23.713 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -26.768 tors. eta vs tors. theta energy: -48.314 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -485.979130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.979130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.022954 (E_RNA) where: Base-Base interactions energy: -322.247 where: short stacking energy: -155.177 Base-Backbone interact. energy: 0.364 local terms energy: -164.139911 where: bonds (distance) C4'-P energy: -29.548 bonds (distance) P-C4' energy: -31.949 flat angles C4'-P-C4' energy: -38.803 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -42.676 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -435.031981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.031981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.164089 (E_RNA) where: Base-Base interactions energy: -284.644 where: short stacking energy: -131.264 Base-Backbone interact. energy: -0.296 local terms energy: -150.224052 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -32.920 flat angles C4'-P-C4' energy: -37.417 flat angles P-C4'-P energy: -25.580 tors. eta vs tors. theta energy: -32.812 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: 23 Temperature: 1.100000 Total energy: -426.413604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.413604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.030836 (E_RNA) where: Base-Base interactions energy: -274.297 where: short stacking energy: -130.574 Base-Backbone interact. energy: -0.259 local terms energy: -152.474369 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -35.539 flat angles C4'-P-C4' energy: -36.302 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -35.642 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: 4 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -374.318473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.318473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.435011 (E_RNA) where: Base-Base interactions energy: -231.368 where: short stacking energy: -88.837 Base-Backbone interact. energy: -0.376 local terms energy: -142.690454 where: bonds (distance) C4'-P energy: -37.239 bonds (distance) P-C4' energy: -31.944 flat angles C4'-P-C4' energy: -33.855 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -14.395 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: 1 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -370.284331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.284331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.460659 (E_RNA) where: Base-Base interactions energy: -238.925 where: short stacking energy: -122.917 Base-Backbone interact. energy: -0.177 local terms energy: -131.358594 where: bonds (distance) C4'-P energy: -30.275 bonds (distance) P-C4' energy: -21.184 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -28.530 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: 8, replica: 8 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -366.347706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.347706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.444088 (E_RNA) where: Base-Base interactions energy: -218.600 where: short stacking energy: -100.974 Base-Backbone interact. energy: -0.042 local terms energy: -147.802490 where: bonds (distance) C4'-P energy: -38.875 bonds (distance) P-C4' energy: -31.109 flat angles C4'-P-C4' energy: -34.038 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -24.035 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: 9, replica: 9 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -350.851747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.851747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.896497 (E_RNA) where: Base-Base interactions energy: -218.738 where: short stacking energy: -98.493 Base-Backbone interact. energy: -0.333 local terms energy: -131.825671 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -33.208 flat angles C4'-P-C4' energy: -27.309 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: -26.506 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: 10, replica: 10 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -335.087143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.087143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.203139 (E_RNA) where: Base-Base interactions energy: -207.394 where: short stacking energy: -87.116 Base-Backbone interact. energy: -1.516 local terms energy: -126.292956 where: bonds (distance) C4'-P energy: -30.653 bonds (distance) P-C4' energy: -30.387 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -17.394 tors. eta vs tors. theta energy: -18.745 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -552.783724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.783724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.816265 (E_RNA) where: Base-Base interactions energy: -383.138 where: short stacking energy: -157.341 Base-Backbone interact. energy: 0.177 local terms energy: -169.855530 where: bonds (distance) C4'-P energy: -35.535 bonds (distance) P-C4' energy: -37.464 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -42.941 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -497.658824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.658824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.000424 (E_RNA) where: Base-Base interactions energy: -324.907 where: short stacking energy: -158.167 Base-Backbone interact. energy: -0.165 local terms energy: -172.928131 where: bonds (distance) C4'-P energy: -34.968 bonds (distance) P-C4' energy: -31.844 flat angles C4'-P-C4' energy: -37.092 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -44.965 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -468.028285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.028285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.232741 (E_RNA) where: Base-Base interactions energy: -294.386 where: short stacking energy: -151.209 Base-Backbone interact. energy: -0.960 local terms energy: -172.887060 where: bonds (distance) C4'-P energy: -36.768 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -39.796 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -44.034 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: 7 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -451.821678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.821678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.916890 (E_RNA) where: Base-Base interactions energy: -291.695 where: short stacking energy: -133.342 Base-Backbone interact. energy: -0.352 local terms energy: -159.870477 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -38.104 flat angles C4'-P-C4' energy: -39.993 flat angles P-C4'-P energy: -14.896 tors. eta vs tors. theta energy: -39.896 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -407.596474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.596474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.949406 (E_RNA) where: Base-Base interactions energy: -266.202 where: short stacking energy: -120.036 Base-Backbone interact. energy: 0.417 local terms energy: -142.165058 where: bonds (distance) C4'-P energy: -29.679 bonds (distance) P-C4' energy: -30.652 flat angles C4'-P-C4' energy: -27.685 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -31.506 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -365.147792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.147792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.290857 (E_RNA) where: Base-Base interactions energy: -230.071 where: short stacking energy: -111.138 Base-Backbone interact. energy: 1.899 local terms energy: -137.118703 where: bonds (distance) C4'-P energy: -22.415 bonds (distance) P-C4' energy: -38.517 flat angles C4'-P-C4' energy: -36.022 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: -22.751 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: 7, replica: 1 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -364.549234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.549234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.729886 (E_RNA) where: Base-Base interactions energy: -234.308 where: short stacking energy: -102.176 Base-Backbone interact. energy: -0.252 local terms energy: -130.169599 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -28.393 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: 8, replica: 8 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -351.637762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.637762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.725594 (E_RNA) where: Base-Base interactions energy: -222.538 where: short stacking energy: -91.202 Base-Backbone interact. energy: 0.894 local terms energy: -130.081131 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -36.648 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -14.638 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: 9, replica: 10 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -336.716027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.716027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.779123 (E_RNA) where: Base-Base interactions energy: -221.302 where: short stacking energy: -96.217 Base-Backbone interact. energy: -0.481 local terms energy: -114.996116 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -25.185 flat angles P-C4'-P energy: -15.779 tors. eta vs tors. theta energy: -20.590 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: 10, replica: 9 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -342.344083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.344083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.850741 (E_RNA) where: Base-Base interactions energy: -219.402 where: short stacking energy: -104.868 Base-Backbone interact. energy: 2.779 local terms energy: -126.228346 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -20.597 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -28.518 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -543.650265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.650265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.927361 (E_RNA) where: Base-Base interactions energy: -369.721 where: short stacking energy: -151.842 Base-Backbone interact. energy: 1.082 local terms energy: -175.288048 where: bonds (distance) C4'-P energy: -35.299 bonds (distance) P-C4' energy: -37.862 flat angles C4'-P-C4' energy: -34.538 flat angles P-C4'-P energy: -26.959 tors. eta vs tors. theta energy: -40.630 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: 5 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -514.287672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.287672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.694914 (E_RNA) where: Base-Base interactions energy: -345.004 where: short stacking energy: -177.103 Base-Backbone interact. energy: -0.083 local terms energy: -169.607292 where: bonds (distance) C4'-P energy: -35.499 bonds (distance) P-C4' energy: -33.666 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -46.587 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: 6 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -472.573802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.573802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.712070 (E_RNA) where: Base-Base interactions energy: -308.575 where: short stacking energy: -142.804 Base-Backbone interact. energy: -0.225 local terms energy: -163.912135 where: bonds (distance) C4'-P energy: -34.502 bonds (distance) P-C4' energy: -30.931 flat angles C4'-P-C4' energy: -33.520 flat angles P-C4'-P energy: -27.246 tors. eta vs tors. theta energy: -37.713 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -447.412707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.412707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.778265 (E_RNA) where: Base-Base interactions energy: -282.418 where: short stacking energy: -139.156 Base-Backbone interact. energy: 1.087 local terms energy: -166.447229 where: bonds (distance) C4'-P energy: -35.143 bonds (distance) P-C4' energy: -34.299 flat angles C4'-P-C4' energy: -38.757 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -37.361 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -401.115129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.115129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.497597 (E_RNA) where: Base-Base interactions energy: -239.935 where: short stacking energy: -124.610 Base-Backbone interact. energy: -1.161 local terms energy: -160.401816 where: bonds (distance) C4'-P energy: -35.692 bonds (distance) P-C4' energy: -31.232 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -39.072 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -364.869942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.869942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.935684 (E_RNA) where: Base-Base interactions energy: -227.999 where: short stacking energy: -111.930 Base-Backbone interact. energy: 0.569 local terms energy: -137.505632 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -27.252 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -361.799043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.799043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.928123 (E_RNA) where: Base-Base interactions energy: -230.019 where: short stacking energy: -111.973 Base-Backbone interact. energy: -0.880 local terms energy: -131.029574 where: bonds (distance) C4'-P energy: -24.634 bonds (distance) P-C4' energy: -35.641 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -15.802 tors. eta vs tors. theta energy: -25.195 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: 8, replica: 8 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -337.769685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.769685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.950543 (E_RNA) where: Base-Base interactions energy: -216.922 where: short stacking energy: -86.779 Base-Backbone interact. energy: -0.679 local terms energy: -120.348701 where: bonds (distance) C4'-P energy: -29.063 bonds (distance) P-C4' energy: -32.425 flat angles C4'-P-C4' energy: -36.175 flat angles P-C4'-P energy: -7.206 tors. eta vs tors. theta energy: -15.479 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: 9, replica: 10 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -335.888648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.888648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.574650 (E_RNA) where: Base-Base interactions energy: -207.896 where: short stacking energy: -95.126 Base-Backbone interact. energy: -0.222 local terms energy: -128.456947 where: bonds (distance) C4'-P energy: -27.077 bonds (distance) P-C4' energy: -29.786 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -20.009 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: 10, replica: 9 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -327.474664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.474664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.643332 (E_RNA) where: Base-Base interactions energy: -212.409 where: short stacking energy: -99.577 Base-Backbone interact. energy: -1.117 local terms energy: -114.116885 where: bonds (distance) C4'-P energy: -12.442 bonds (distance) P-C4' energy: -32.599 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: -23.766 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: 1, replica: 2 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -543.484708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.484708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.499484 (E_RNA) where: Base-Base interactions energy: -377.458 where: short stacking energy: -153.686 Base-Backbone interact. energy: -0.900 local terms energy: -165.141113 where: bonds (distance) C4'-P energy: -35.369 bonds (distance) P-C4' energy: -31.685 flat angles C4'-P-C4' energy: -35.289 flat angles P-C4'-P energy: -18.074 tors. eta vs tors. theta energy: -44.723 Dist. restrs. and SS energy: 0.015 (S_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: -505.756399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.756399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.995290 (E_RNA) where: Base-Base interactions energy: -330.009 where: short stacking energy: -154.557 Base-Backbone interact. energy: 1.005 local terms energy: -176.991009 where: bonds (distance) C4'-P energy: -35.175 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -36.932 flat angles P-C4'-P energy: -26.616 tors. eta vs tors. theta energy: -49.932 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: 6 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -476.031937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.031937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.399623 (E_RNA) where: Base-Base interactions energy: -299.854 where: short stacking energy: -146.635 Base-Backbone interact. energy: -0.797 local terms energy: -175.747966 where: bonds (distance) C4'-P energy: -30.642 bonds (distance) P-C4' energy: -33.956 flat angles C4'-P-C4' energy: -40.086 flat angles P-C4'-P energy: -26.617 tors. eta vs tors. theta energy: -44.448 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: 7 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -446.122687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.122687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.258548 (E_RNA) where: Base-Base interactions energy: -295.260 where: short stacking energy: -144.158 Base-Backbone interact. energy: 1.702 local terms energy: -152.699931 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -33.031 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -38.790 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: 3 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -400.846728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.846728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.978993 (E_RNA) where: Base-Base interactions energy: -260.216 where: short stacking energy: -108.617 Base-Backbone interact. energy: -0.770 local terms energy: -139.993125 where: bonds (distance) C4'-P energy: -29.154 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -28.006 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -396.147774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.147774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.248525 (E_RNA) where: Base-Base interactions energy: -247.854 where: short stacking energy: -123.743 Base-Backbone interact. energy: 0.941 local terms energy: -149.335707 where: bonds (distance) C4'-P energy: -29.044 bonds (distance) P-C4' energy: -34.977 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: -37.861 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -356.272526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.272526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.504067 (E_RNA) where: Base-Base interactions energy: -207.799 where: short stacking energy: -103.201 Base-Backbone interact. energy: -0.700 local terms energy: -148.005401 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -39.378 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -29.398 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -336.370293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.370293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.311326 (E_RNA) where: Base-Base interactions energy: -217.666 where: short stacking energy: -102.638 Base-Backbone interact. energy: -0.130 local terms energy: -119.516190 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -20.211 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -16.523 tors. eta vs tors. theta energy: -23.968 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: 9, replica: 10 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -335.531387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.531387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.551231 (E_RNA) where: Base-Base interactions energy: -209.899 where: short stacking energy: -93.317 Base-Backbone interact. energy: -1.016 local terms energy: -124.636088 where: bonds (distance) C4'-P energy: -35.804 bonds (distance) P-C4' energy: -29.725 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: -8.248 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: 10, replica: 9 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -322.401922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.401922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.409237 (E_RNA) where: Base-Base interactions energy: -208.316 where: short stacking energy: -93.636 Base-Backbone interact. energy: -0.775 local terms energy: -114.318053 where: bonds (distance) C4'-P energy: -27.064 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -26.755 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -17.454 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -549.493212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.493212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.554354 (E_RNA) where: Base-Base interactions energy: -378.612 where: short stacking energy: -163.144 Base-Backbone interact. energy: 0.709 local terms energy: -171.651786 where: bonds (distance) C4'-P energy: -37.712 bonds (distance) P-C4' energy: -34.758 flat angles C4'-P-C4' energy: -33.391 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -41.245 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -491.860548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.860548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.939557 (E_RNA) where: Base-Base interactions energy: -327.900 where: short stacking energy: -153.709 Base-Backbone interact. energy: -0.212 local terms energy: -163.827770 where: bonds (distance) C4'-P energy: -30.729 bonds (distance) P-C4' energy: -29.733 flat angles C4'-P-C4' energy: -37.731 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -43.564 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: 6 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -454.895351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.895351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.982373 (E_RNA) where: Base-Base interactions energy: -292.574 where: short stacking energy: -138.111 Base-Backbone interact. energy: -0.347 local terms energy: -162.060936 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -36.882 flat angles C4'-P-C4' energy: -36.421 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -41.769 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -389.892075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.892075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.075689 (E_RNA) where: Base-Base interactions energy: -242.934 where: short stacking energy: -106.699 Base-Backbone interact. energy: 0.247 local terms energy: -147.388132 where: bonds (distance) C4'-P energy: -33.165 bonds (distance) P-C4' energy: -33.488 flat angles C4'-P-C4' energy: -24.244 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -32.378 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: 5, replica: 7 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -418.125468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.125468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.128425 (E_RNA) where: Base-Base interactions energy: -267.572 where: short stacking energy: -127.228 Base-Backbone interact. energy: -0.041 local terms energy: -150.515797 where: bonds (distance) C4'-P energy: -26.774 bonds (distance) P-C4' energy: -34.683 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -25.858 tors. eta vs tors. theta energy: -32.467 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -362.032018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.032018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.123447 (E_RNA) where: Base-Base interactions energy: -219.480 where: short stacking energy: -106.271 Base-Backbone interact. energy: -0.382 local terms energy: -142.261497 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -31.275 flat angles C4'-P-C4' energy: -39.691 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -22.683 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -374.719501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.719501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.184241 (E_RNA) where: Base-Base interactions energy: -226.761 where: short stacking energy: -110.116 Base-Backbone interact. energy: 1.772 local terms energy: -150.195092 where: bonds (distance) C4'-P energy: -33.112 bonds (distance) P-C4' energy: -30.897 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -27.582 tors. eta vs tors. theta energy: -27.897 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: 10 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -343.957844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.957844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.451851 (E_RNA) where: Base-Base interactions energy: -209.491 where: short stacking energy: -90.987 Base-Backbone interact. energy: -0.335 local terms energy: -134.625617 where: bonds (distance) C4'-P energy: -27.230 bonds (distance) P-C4' energy: -29.500 flat angles C4'-P-C4' energy: -36.529 flat angles P-C4'-P energy: -14.816 tors. eta vs tors. theta energy: -26.551 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: 9, replica: 8 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -329.536484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.536484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.835931 (E_RNA) where: Base-Base interactions energy: -200.487 where: short stacking energy: -85.138 Base-Backbone interact. energy: -0.250 local terms energy: -129.099107 where: bonds (distance) C4'-P energy: -17.548 bonds (distance) P-C4' energy: -38.508 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: -23.718 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: 10, replica: 9 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -332.054687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.054687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.992735 (E_RNA) where: Base-Base interactions energy: -214.193 where: short stacking energy: -100.857 Base-Backbone interact. energy: -0.569 local terms energy: -118.229785 where: bonds (distance) C4'-P energy: -31.885 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -27.674 flat angles P-C4'-P energy: -13.407 tors. eta vs tors. theta energy: -17.446 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: 1, replica: 2 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -553.048116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.048116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.080616 (E_RNA) where: Base-Base interactions energy: -383.435 where: short stacking energy: -150.361 Base-Backbone interact. energy: -0.677 local terms energy: -168.969040 where: bonds (distance) C4'-P energy: -34.985 bonds (distance) P-C4' energy: -35.998 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -26.692 tors. eta vs tors. theta energy: -40.935 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -497.858266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.858266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.453157 (E_RNA) where: Base-Base interactions energy: -346.094 where: short stacking energy: -144.903 Base-Backbone interact. energy: -0.046 local terms energy: -152.313507 where: bonds (distance) C4'-P energy: -33.111 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -16.616 tors. eta vs tors. theta energy: -41.255 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -470.874750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.874750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.052819 (E_RNA) where: Base-Base interactions energy: -300.552 where: short stacking energy: -146.723 Base-Backbone interact. energy: 1.021 local terms energy: -171.521854 where: bonds (distance) C4'-P energy: -34.700 bonds (distance) P-C4' energy: -32.141 flat angles C4'-P-C4' energy: -34.180 flat angles P-C4'-P energy: -28.366 tors. eta vs tors. theta energy: -42.135 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: 3 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -404.496316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.496316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.877526 (E_RNA) where: Base-Base interactions energy: -263.365 where: short stacking energy: -127.550 Base-Backbone interact. energy: -0.673 local terms energy: -140.839485 where: bonds (distance) C4'-P energy: -29.256 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -30.412 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -420.139366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.139366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.145509 (E_RNA) where: Base-Base interactions energy: -272.255 where: short stacking energy: -127.940 Base-Backbone interact. energy: -0.245 local terms energy: -147.645971 where: bonds (distance) C4'-P energy: -28.832 bonds (distance) P-C4' energy: -33.790 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -33.899 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -376.598953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.598953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.806686 (E_RNA) where: Base-Base interactions energy: -244.568 where: short stacking energy: -104.361 Base-Backbone interact. energy: -0.321 local terms energy: -131.917281 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -30.056 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -21.006 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -372.407708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.407708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.428724 (E_RNA) where: Base-Base interactions energy: -238.196 where: short stacking energy: -106.938 Base-Backbone interact. energy: -0.449 local terms energy: -133.783751 where: bonds (distance) C4'-P energy: -26.737 bonds (distance) P-C4' energy: -31.998 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -27.156 tors. eta vs tors. theta energy: -19.866 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -342.597114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.597114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.732701 (E_RNA) where: Base-Base interactions energy: -211.852 where: short stacking energy: -95.186 Base-Backbone interact. energy: 1.996 local terms energy: -132.876151 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -33.587 flat angles C4'-P-C4' energy: -35.640 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -18.512 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: 9, replica: 9 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -328.244659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.244659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.376573 (E_RNA) where: Base-Base interactions energy: -204.378 where: short stacking energy: -91.562 Base-Backbone interact. energy: -0.843 local terms energy: -123.156355 where: bonds (distance) C4'-P energy: -27.309 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -20.478 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: 10, replica: 8 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -320.099379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.099379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.666305 (E_RNA) where: Base-Base interactions energy: -217.874 where: short stacking energy: -99.916 Base-Backbone interact. energy: -0.378 local terms energy: -102.414380 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -31.521 flat angles C4'-P-C4' energy: -27.882 flat angles P-C4'-P energy: -10.077 tors. eta vs tors. theta energy: -9.797 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: 1, replica: 2 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -555.307395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.307395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.333270 (E_RNA) where: Base-Base interactions energy: -380.194 where: short stacking energy: -161.611 Base-Backbone interact. energy: -1.262 local terms energy: -173.877080 where: bonds (distance) C4'-P energy: -32.863 bonds (distance) P-C4' energy: -37.349 flat angles C4'-P-C4' energy: -36.233 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -46.453 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -488.499625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.499625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.597731 (E_RNA) where: Base-Base interactions energy: -312.786 where: short stacking energy: -147.055 Base-Backbone interact. energy: -0.069 local terms energy: -175.742649 where: bonds (distance) C4'-P energy: -36.760 bonds (distance) P-C4' energy: -39.983 flat angles C4'-P-C4' energy: -36.313 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -40.814 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -449.953756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.953756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.199967 (E_RNA) where: Base-Base interactions energy: -281.418 where: short stacking energy: -135.159 Base-Backbone interact. energy: -0.847 local terms energy: -167.935251 where: bonds (distance) C4'-P energy: -32.586 bonds (distance) P-C4' energy: -39.086 flat angles C4'-P-C4' energy: -35.447 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -39.189 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -436.347445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.347445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.586228 (E_RNA) where: Base-Base interactions energy: -277.284 where: short stacking energy: -130.004 Base-Backbone interact. energy: -0.974 local terms energy: -158.328219 where: bonds (distance) C4'-P energy: -32.957 bonds (distance) P-C4' energy: -36.879 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -36.665 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -388.381173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.381173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.412276 (E_RNA) where: Base-Base interactions energy: -242.621 where: short stacking energy: -108.838 Base-Backbone interact. energy: -0.466 local terms energy: -145.325297 where: bonds (distance) C4'-P energy: -31.817 bonds (distance) P-C4' energy: -32.688 flat angles C4'-P-C4' energy: -33.127 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: -32.537 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -381.515209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.515209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.598737 (E_RNA) where: Base-Base interactions energy: -240.147 where: short stacking energy: -114.586 Base-Backbone interact. energy: -1.299 local terms energy: -140.152171 where: bonds (distance) C4'-P energy: -31.654 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -26.484 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -369.168481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.168481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.233337 (E_RNA) where: Base-Base interactions energy: -223.222 where: short stacking energy: -94.808 Base-Backbone interact. energy: 0.990 local terms energy: -147.001984 where: bonds (distance) C4'-P energy: -32.860 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -34.225 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -26.623 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: 8, replica: 9 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -348.600020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.600020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.663429 (E_RNA) where: Base-Base interactions energy: -231.502 where: short stacking energy: -110.838 Base-Backbone interact. energy: -0.446 local terms energy: -116.715551 where: bonds (distance) C4'-P energy: -33.854 bonds (distance) P-C4' energy: -21.710 flat angles C4'-P-C4' energy: -23.751 flat angles P-C4'-P energy: -10.411 tors. eta vs tors. theta energy: -26.989 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: 9, replica: 4 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -349.554564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.554564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.717003 (E_RNA) where: Base-Base interactions energy: -232.471 where: short stacking energy: -116.704 Base-Backbone interact. energy: 5.681 local terms energy: -122.927372 where: bonds (distance) C4'-P energy: -30.069 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -24.355 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -21.247 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -333.079192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.079192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.130812 (E_RNA) where: Base-Base interactions energy: -213.527 where: short stacking energy: -102.484 Base-Backbone interact. energy: -0.277 local terms energy: -119.327640 where: bonds (distance) C4'-P energy: -21.116 bonds (distance) P-C4' energy: -20.058 flat angles C4'-P-C4' energy: -33.960 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -25.051 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: 1, replica: 2 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -547.688860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.688860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.988840 (E_RNA) where: Base-Base interactions energy: -374.105 where: short stacking energy: -159.366 Base-Backbone interact. energy: 0.482 local terms energy: -174.366051 where: bonds (distance) C4'-P energy: -36.937 bonds (distance) P-C4' energy: -33.917 flat angles C4'-P-C4' energy: -40.275 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -40.435 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: 2, replica: 5 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -507.827770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.827770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.989883 (E_RNA) where: Base-Base interactions energy: -337.979 where: short stacking energy: -155.504 Base-Backbone interact. energy: -0.502 local terms energy: -169.508326 where: bonds (distance) C4'-P energy: -34.338 bonds (distance) P-C4' energy: -34.626 flat angles C4'-P-C4' energy: -35.091 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -46.960 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -448.894198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.894198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.054754 (E_RNA) where: Base-Base interactions energy: -287.497 where: short stacking energy: -136.019 Base-Backbone interact. energy: 1.031 local terms energy: -162.588960 where: bonds (distance) C4'-P energy: -33.788 bonds (distance) P-C4' energy: -35.491 flat angles C4'-P-C4' energy: -36.553 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -33.320 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: 30 Temperature: 1.050000 Total energy: -441.795613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.795613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.835760 (E_RNA) where: Base-Base interactions energy: -286.038 where: short stacking energy: -134.976 Base-Backbone interact. energy: -0.482 local terms energy: -155.315598 where: bonds (distance) C4'-P energy: -33.791 bonds (distance) P-C4' energy: -34.039 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -31.481 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: 5, replica: 10 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -406.208185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.208185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.427419 (E_RNA) where: Base-Base interactions energy: -249.229 where: short stacking energy: -123.350 Base-Backbone interact. energy: -0.480 local terms energy: -156.718398 where: bonds (distance) C4'-P energy: -31.257 bonds (distance) P-C4' energy: -32.882 flat angles C4'-P-C4' energy: -39.979 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -31.017 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: 3 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -387.195030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.195030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.197305 (E_RNA) where: Base-Base interactions energy: -252.116 where: short stacking energy: -119.634 Base-Backbone interact. energy: -0.271 local terms energy: -134.810066 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -31.498 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -357.107545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.107545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.225110 (E_RNA) where: Base-Base interactions energy: -223.411 where: short stacking energy: -107.725 Base-Backbone interact. energy: -0.372 local terms energy: -133.442570 where: bonds (distance) C4'-P energy: -34.046 bonds (distance) P-C4' energy: -29.450 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -22.489 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -355.581824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.581824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.671752 (E_RNA) where: Base-Base interactions energy: -219.274 where: short stacking energy: -100.756 Base-Backbone interact. energy: 0.349 local terms energy: -136.746647 where: bonds (distance) C4'-P energy: -32.780 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -18.343 tors. eta vs tors. theta energy: -23.084 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: 9, replica: 4 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -341.921151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.921151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.007345 (E_RNA) where: Base-Base interactions energy: -209.214 where: short stacking energy: -94.898 Base-Backbone interact. energy: -0.160 local terms energy: -132.633444 where: bonds (distance) C4'-P energy: -35.583 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -22.687 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: 10, replica: 8 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -329.554169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.554169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.849231 (E_RNA) where: Base-Base interactions energy: -208.749 where: short stacking energy: -94.726 Base-Backbone interact. energy: -0.016 local terms energy: -121.084877 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -16.370 tors. eta vs tors. theta energy: -20.497 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: 1, replica: 2 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -559.784951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.784951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.006450 (E_RNA) where: Base-Base interactions energy: -375.571 where: short stacking energy: -156.502 Base-Backbone interact. energy: -0.058 local terms energy: -184.376733 where: bonds (distance) C4'-P energy: -35.446 bonds (distance) P-C4' energy: -38.669 flat angles C4'-P-C4' energy: -35.105 flat angles P-C4'-P energy: -28.996 tors. eta vs tors. theta energy: -46.162 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: 5 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -492.336581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.336581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.747373 (E_RNA) where: Base-Base interactions energy: -332.129 where: short stacking energy: -154.291 Base-Backbone interact. energy: -0.845 local terms energy: -159.773442 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -30.297 flat angles C4'-P-C4' energy: -35.237 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -47.970 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: 7 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -452.632643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.632643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.760783 (E_RNA) where: Base-Base interactions energy: -290.797 where: short stacking energy: -143.883 Base-Backbone interact. energy: -0.745 local terms energy: -161.218694 where: bonds (distance) C4'-P energy: -30.537 bonds (distance) P-C4' energy: -34.593 flat angles C4'-P-C4' energy: -34.849 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -36.707 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -443.890594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.890594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.999180 (E_RNA) where: Base-Base interactions energy: -283.631 where: short stacking energy: -130.035 Base-Backbone interact. energy: -0.126 local terms energy: -160.242867 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -36.278 flat angles C4'-P-C4' energy: -37.624 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -39.652 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -397.852528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.852528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.092826 (E_RNA) where: Base-Base interactions energy: -249.860 where: short stacking energy: -117.005 Base-Backbone interact. energy: -0.850 local terms energy: -147.383268 where: bonds (distance) C4'-P energy: -36.126 bonds (distance) P-C4' energy: -30.315 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -27.527 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -393.533925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.533925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.643029 (E_RNA) where: Base-Base interactions energy: -264.879 where: short stacking energy: -126.425 Base-Backbone interact. energy: 0.041 local terms energy: -128.804757 where: bonds (distance) C4'-P energy: -32.578 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -26.445 flat angles P-C4'-P energy: -14.838 tors. eta vs tors. theta energy: -28.399 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -346.168793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.168793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.269083 (E_RNA) where: Base-Base interactions energy: -222.232 where: short stacking energy: -96.645 Base-Backbone interact. energy: 0.780 local terms energy: -124.817462 where: bonds (distance) C4'-P energy: -32.972 bonds (distance) P-C4' energy: -30.078 flat angles C4'-P-C4' energy: -28.370 flat angles P-C4'-P energy: -14.402 tors. eta vs tors. theta energy: -18.995 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: 8, replica: 4 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -336.967094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.967094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.240875 (E_RNA) where: Base-Base interactions energy: -210.442 where: short stacking energy: -99.295 Base-Backbone interact. energy: -0.487 local terms energy: -126.311973 where: bonds (distance) C4'-P energy: -18.469 bonds (distance) P-C4' energy: -31.749 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -22.901 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -334.764389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.764389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.163087 (E_RNA) where: Base-Base interactions energy: -206.496 where: short stacking energy: -87.926 Base-Backbone interact. energy: -0.588 local terms energy: -128.078279 where: bonds (distance) C4'-P energy: -28.431 bonds (distance) P-C4' energy: -33.231 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -15.826 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: 10, replica: 8 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -324.842645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.842645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.097626 (E_RNA) where: Base-Base interactions energy: -199.828 where: short stacking energy: -83.944 Base-Backbone interact. energy: -0.279 local terms energy: -124.990943 where: bonds (distance) C4'-P energy: -27.061 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -16.049 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: 1, replica: 2 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -549.323396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.323396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.520612 (E_RNA) where: Base-Base interactions energy: -372.635 where: short stacking energy: -163.645 Base-Backbone interact. energy: -0.993 local terms energy: -175.893049 where: bonds (distance) C4'-P energy: -33.993 bonds (distance) P-C4' energy: -32.887 flat angles C4'-P-C4' energy: -36.833 flat angles P-C4'-P energy: -27.721 tors. eta vs tors. theta energy: -44.458 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -500.303356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.303356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.467340 (E_RNA) where: Base-Base interactions energy: -327.773 where: short stacking energy: -154.269 Base-Backbone interact. energy: -0.422 local terms energy: -172.272116 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -35.023 flat angles C4'-P-C4' energy: -39.735 flat angles P-C4'-P energy: -26.995 tors. eta vs tors. theta energy: -43.188 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -463.755864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.755864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.879132 (E_RNA) where: Base-Base interactions energy: -303.676 where: short stacking energy: -141.682 Base-Backbone interact. energy: -0.340 local terms energy: -159.863005 where: bonds (distance) C4'-P energy: -34.812 bonds (distance) P-C4' energy: -32.254 flat angles C4'-P-C4' energy: -35.029 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -40.433 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -445.496633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.496633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.881221 (E_RNA) where: Base-Base interactions energy: -295.480 where: short stacking energy: -137.631 Base-Backbone interact. energy: 0.087 local terms energy: -150.488236 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -35.413 flat angles P-C4'-P energy: -28.854 tors. eta vs tors. theta energy: -32.883 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -429.029363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.029363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.239750 (E_RNA) where: Base-Base interactions energy: -290.393 where: short stacking energy: -147.908 Base-Backbone interact. energy: 2.244 local terms energy: -141.090579 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -38.390 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -16.425 tors. eta vs tors. theta energy: -28.209 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -388.336848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.336848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.434456 (E_RNA) where: Base-Base interactions energy: -242.455 where: short stacking energy: -116.625 Base-Backbone interact. energy: -0.865 local terms energy: -145.114050 where: bonds (distance) C4'-P energy: -31.708 bonds (distance) P-C4' energy: -30.934 flat angles C4'-P-C4' energy: -35.925 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -23.322 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -363.502262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.502262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.669011 (E_RNA) where: Base-Base interactions energy: -221.450 where: short stacking energy: -105.904 Base-Backbone interact. energy: -0.196 local terms energy: -142.023130 where: bonds (distance) C4'-P energy: -29.121 bonds (distance) P-C4' energy: -31.083 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -30.338 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -352.072277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.072277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.249819 (E_RNA) where: Base-Base interactions energy: -215.220 where: short stacking energy: -95.725 Base-Backbone interact. energy: -0.256 local terms energy: -136.773781 where: bonds (distance) C4'-P energy: -26.693 bonds (distance) P-C4' energy: -32.368 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -23.943 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: 9, replica: 1 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -345.958721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.958721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.633735 (E_RNA) where: Base-Base interactions energy: -220.251 where: short stacking energy: -102.632 Base-Backbone interact. energy: -0.258 local terms energy: -126.124044 where: bonds (distance) C4'-P energy: -26.634 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -25.526 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -23.996 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: 10, replica: 8 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -323.974065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.974065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.159662 (E_RNA) where: Base-Base interactions energy: -204.635 where: short stacking energy: -76.375 Base-Backbone interact. energy: -1.318 local terms energy: -118.205963 where: bonds (distance) C4'-P energy: -32.076 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -10.009 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -567.072520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.072520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.175612 (E_RNA) where: Base-Base interactions energy: -379.505 where: short stacking energy: -171.596 Base-Backbone interact. energy: -0.544 local terms energy: -187.125985 where: bonds (distance) C4'-P energy: -34.002 bonds (distance) P-C4' energy: -40.812 flat angles C4'-P-C4' energy: -36.551 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -50.451 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -495.493902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.493902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.591217 (E_RNA) where: Base-Base interactions energy: -326.622 where: short stacking energy: -164.170 Base-Backbone interact. energy: -0.072 local terms energy: -168.897410 where: bonds (distance) C4'-P energy: -29.892 bonds (distance) P-C4' energy: -28.467 flat angles C4'-P-C4' energy: -36.019 flat angles P-C4'-P energy: -25.968 tors. eta vs tors. theta energy: -48.551 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -477.718802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.718802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.958920 (E_RNA) where: Base-Base interactions energy: -314.145 where: short stacking energy: -140.422 Base-Backbone interact. energy: -0.705 local terms energy: -163.109281 where: bonds (distance) C4'-P energy: -26.253 bonds (distance) P-C4' energy: -35.670 flat angles C4'-P-C4' energy: -38.405 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -40.352 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -427.927254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.927254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.404668 (E_RNA) where: Base-Base interactions energy: -292.726 where: short stacking energy: -142.799 Base-Backbone interact. energy: 0.433 local terms energy: -136.111302 where: bonds (distance) C4'-P energy: -20.209 bonds (distance) P-C4' energy: -31.867 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -39.355 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: 3 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -395.983144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.983144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.028706 (E_RNA) where: Base-Base interactions energy: -252.443 where: short stacking energy: -102.998 Base-Backbone interact. energy: -0.170 local terms energy: -143.415359 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -32.544 flat angles C4'-P-C4' energy: -33.183 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -28.546 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -381.211017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.211017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.283159 (E_RNA) where: Base-Base interactions energy: -231.703 where: short stacking energy: -115.300 Base-Backbone interact. energy: -0.110 local terms energy: -149.469768 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -34.561 flat angles P-C4'-P energy: -26.160 tors. eta vs tors. theta energy: -34.143 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -363.489923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.489923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.015481 (E_RNA) where: Base-Base interactions energy: -218.885 where: short stacking energy: -99.317 Base-Backbone interact. energy: -0.203 local terms energy: -144.927303 where: bonds (distance) C4'-P energy: -30.688 bonds (distance) P-C4' energy: -34.703 flat angles C4'-P-C4' energy: -27.657 flat angles P-C4'-P energy: -26.571 tors. eta vs tors. theta energy: -25.308 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -353.907108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.907108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.275385 (E_RNA) where: Base-Base interactions energy: -235.415 where: short stacking energy: -109.688 Base-Backbone interact. energy: -0.830 local terms energy: -118.030439 where: bonds (distance) C4'-P energy: -22.515 bonds (distance) P-C4' energy: -27.731 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -9.579 tors. eta vs tors. theta energy: -27.934 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -338.698749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.698749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.949401 (E_RNA) where: Base-Base interactions energy: -210.599 where: short stacking energy: -105.251 Base-Backbone interact. energy: 0.095 local terms energy: -128.445051 where: bonds (distance) C4'-P energy: -31.949 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: -23.865 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: 10, replica: 8 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -319.168932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.168932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.453234 (E_RNA) where: Base-Base interactions energy: -199.541 where: short stacking energy: -85.113 Base-Backbone interact. energy: -1.897 local terms energy: -118.014695 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -31.577 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -16.709 tors. eta vs tors. theta energy: -11.671 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: 1, replica: 2 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -556.013003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.013003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.088890 (E_RNA) where: Base-Base interactions energy: -383.839 where: short stacking energy: -163.798 Base-Backbone interact. energy: -0.352 local terms energy: -171.898573 where: bonds (distance) C4'-P energy: -34.016 bonds (distance) P-C4' energy: -34.304 flat angles C4'-P-C4' energy: -39.025 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -41.496 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: 5 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -494.713652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.713652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.854393 (E_RNA) where: Base-Base interactions energy: -321.099 where: short stacking energy: -154.067 Base-Backbone interact. energy: -0.107 local terms energy: -173.648455 where: bonds (distance) C4'-P energy: -34.957 bonds (distance) P-C4' energy: -37.119 flat angles C4'-P-C4' energy: -37.035 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -44.039 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -501.712300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.712300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.763365 (E_RNA) where: Base-Base interactions energy: -335.579 where: short stacking energy: -149.804 Base-Backbone interact. energy: -0.162 local terms energy: -166.021956 where: bonds (distance) C4'-P energy: -38.478 bonds (distance) P-C4' energy: -30.532 flat angles C4'-P-C4' energy: -36.608 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -38.764 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -421.665706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.665706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.822539 (E_RNA) where: Base-Base interactions energy: -270.478 where: short stacking energy: -133.586 Base-Backbone interact. energy: -0.393 local terms energy: -150.951509 where: bonds (distance) C4'-P energy: -23.388 bonds (distance) P-C4' energy: -31.394 flat angles C4'-P-C4' energy: -37.534 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -40.331 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -398.112497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.112497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.192190 (E_RNA) where: Base-Base interactions energy: -266.233 where: short stacking energy: -127.167 Base-Backbone interact. energy: 0.989 local terms energy: -132.948257 where: bonds (distance) C4'-P energy: -22.771 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -35.587 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: -31.297 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: 6, replica: 9 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -384.250965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.250965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.526247 (E_RNA) where: Base-Base interactions energy: -228.294 where: short stacking energy: -122.134 Base-Backbone interact. energy: -0.368 local terms energy: -155.865138 where: bonds (distance) C4'-P energy: -35.157 bonds (distance) P-C4' energy: -32.434 flat angles C4'-P-C4' energy: -37.558 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -24.876 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: 7, replica: 1 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -349.557887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.557887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.647626 (E_RNA) where: Base-Base interactions energy: -233.762 where: short stacking energy: -111.388 Base-Backbone interact. energy: -0.362 local terms energy: -115.523019 where: bonds (distance) C4'-P energy: -17.516 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -16.034 tors. eta vs tors. theta energy: -23.085 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: 8, replica: 10 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -348.016921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.016921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.057394 (E_RNA) where: Base-Base interactions energy: -203.701 where: short stacking energy: -96.193 Base-Backbone interact. energy: -0.279 local terms energy: -144.077446 where: bonds (distance) C4'-P energy: -33.671 bonds (distance) P-C4' energy: -31.061 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -25.537 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -325.358283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.358283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.019326 (E_RNA) where: Base-Base interactions energy: -201.744 where: short stacking energy: -85.382 Base-Backbone interact. energy: 3.912 local terms energy: -128.187682 where: bonds (distance) C4'-P energy: -31.091 bonds (distance) P-C4' energy: -33.650 flat angles C4'-P-C4' energy: -22.083 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -20.079 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: 10, replica: 8 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -320.117112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.117112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.168826 (E_RNA) where: Base-Base interactions energy: -207.072 where: short stacking energy: -82.889 Base-Backbone interact. energy: -0.590 local terms energy: -112.507210 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -29.113 flat angles C4'-P-C4' energy: -21.266 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -17.457 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: 1, replica: 2 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -556.732905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.732905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.936348 (E_RNA) where: Base-Base interactions energy: -390.457 where: short stacking energy: -164.734 Base-Backbone interact. energy: -0.414 local terms energy: -166.065318 where: bonds (distance) C4'-P energy: -31.453 bonds (distance) P-C4' energy: -32.569 flat angles C4'-P-C4' energy: -36.204 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -43.051 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -482.705853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.705853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.179681 (E_RNA) where: Base-Base interactions energy: -311.511 where: short stacking energy: -140.966 Base-Backbone interact. energy: -0.217 local terms energy: -171.451800 where: bonds (distance) C4'-P energy: -37.452 bonds (distance) P-C4' energy: -32.401 flat angles C4'-P-C4' energy: -36.560 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -43.356 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: 5 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -471.848709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.848709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.163872 (E_RNA) where: Base-Base interactions energy: -298.167 where: short stacking energy: -147.726 Base-Backbone interact. energy: -0.206 local terms energy: -173.791683 where: bonds (distance) C4'-P energy: -29.691 bonds (distance) P-C4' energy: -34.074 flat angles C4'-P-C4' energy: -39.174 flat angles P-C4'-P energy: -26.177 tors. eta vs tors. theta energy: -44.676 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: 35 Temperature: 1.050000 Total energy: -418.153637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.153637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.409256 (E_RNA) where: Base-Base interactions energy: -263.322 where: short stacking energy: -141.404 Base-Backbone interact. energy: 0.694 local terms energy: -155.781650 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -35.760 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -42.528 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: 35 Temperature: 1.100000 Total energy: -401.782993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.782993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.257272 (E_RNA) where: Base-Base interactions energy: -263.461 where: short stacking energy: -119.418 Base-Backbone interact. energy: -0.381 local terms energy: -138.415580 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -32.241 flat angles C4'-P-C4' energy: -33.457 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -27.172 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: 1 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -366.125321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.125321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.648004 (E_RNA) where: Base-Base interactions energy: -232.682 where: short stacking energy: -111.603 Base-Backbone interact. energy: 0.679 local terms energy: -134.645104 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -34.723 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -16.368 tors. eta vs tors. theta energy: -23.682 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -371.245233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.245233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.394534 (E_RNA) where: Base-Base interactions energy: -235.705 where: short stacking energy: -114.629 Base-Backbone interact. energy: -0.664 local terms energy: -135.025408 where: bonds (distance) C4'-P energy: -28.650 bonds (distance) P-C4' energy: -34.569 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -13.051 tors. eta vs tors. theta energy: -29.189 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -354.279797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.279797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.295105 (E_RNA) where: Base-Base interactions energy: -230.959 where: short stacking energy: -105.663 Base-Backbone interact. energy: -0.874 local terms energy: -122.462509 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -33.850 flat angles P-C4'-P energy: -14.172 tors. eta vs tors. theta energy: -28.179 Dist. restrs. and SS energy: 0.015 (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: 35 Temperature: 1.300000 Total energy: -329.561530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.561530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.652398 (E_RNA) where: Base-Base interactions energy: -212.657 where: short stacking energy: -94.685 Base-Backbone interact. energy: -0.779 local terms energy: -116.215869 where: bonds (distance) C4'-P energy: -30.755 bonds (distance) P-C4' energy: -27.873 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -11.213 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -320.302478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.302478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.936759 (E_RNA) where: Base-Base interactions energy: -195.117 where: short stacking energy: -84.572 Base-Backbone interact. energy: 0.452 local terms energy: -126.271779 where: bonds (distance) C4'-P energy: -32.665 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -16.437 tors. eta vs tors. theta energy: -20.457 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: 36 Temperature: 0.900000 Total energy: -549.775888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.775888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.783332 (E_RNA) where: Base-Base interactions energy: -378.757 where: short stacking energy: -168.150 Base-Backbone interact. energy: 0.747 local terms energy: -171.773040 where: bonds (distance) C4'-P energy: -33.203 bonds (distance) P-C4' energy: -37.621 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -28.589 tors. eta vs tors. theta energy: -41.803 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -488.920221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.920221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.961589 (E_RNA) where: Base-Base interactions energy: -323.423 where: short stacking energy: -146.831 Base-Backbone interact. energy: -0.442 local terms energy: -165.096639 where: bonds (distance) C4'-P energy: -31.179 bonds (distance) P-C4' energy: -37.271 flat angles C4'-P-C4' energy: -33.267 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -37.857 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -425.724223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.724223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.303232 (E_RNA) where: Base-Base interactions energy: -271.849 where: short stacking energy: -123.522 Base-Backbone interact. energy: -0.179 local terms energy: -154.274783 where: bonds (distance) C4'-P energy: -33.416 bonds (distance) P-C4' energy: -35.367 flat angles C4'-P-C4' energy: -36.777 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -24.647 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -439.880394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.880394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.191714 (E_RNA) where: Base-Base interactions energy: -291.833 where: short stacking energy: -135.907 Base-Backbone interact. energy: -0.165 local terms energy: -148.193670 where: bonds (distance) C4'-P energy: -26.535 bonds (distance) P-C4' energy: -34.056 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -37.125 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -417.230058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.230058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.349857 (E_RNA) where: Base-Base interactions energy: -267.203 where: short stacking energy: -123.135 Base-Backbone interact. energy: -0.130 local terms energy: -150.017198 where: bonds (distance) C4'-P energy: -29.479 bonds (distance) P-C4' energy: -33.519 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -38.571 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: 6, replica: 1 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -380.173145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.173145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.221924 (E_RNA) where: Base-Base interactions energy: -237.517 where: short stacking energy: -106.374 Base-Backbone interact. energy: 5.726 local terms energy: -148.431394 where: bonds (distance) C4'-P energy: -35.349 bonds (distance) P-C4' energy: -32.274 flat angles C4'-P-C4' energy: -25.284 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -32.927 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: 7, replica: 10 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -386.255774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.255774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.358966 (E_RNA) where: Base-Base interactions energy: -237.918 where: short stacking energy: -128.288 Base-Backbone interact. energy: -0.201 local terms energy: -148.239677 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -31.087 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -33.008 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -341.597557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.597557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.788690 (E_RNA) where: Base-Base interactions energy: -204.066 where: short stacking energy: -106.773 Base-Backbone interact. energy: -0.059 local terms energy: -137.663373 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -33.487 flat angles C4'-P-C4' energy: -35.533 flat angles P-C4'-P energy: -17.002 tors. eta vs tors. theta energy: -24.714 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: 9, replica: 4 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -342.194530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.194530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.411951 (E_RNA) where: Base-Base interactions energy: -217.628 where: short stacking energy: -96.855 Base-Backbone interact. energy: -0.047 local terms energy: -124.737520 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -32.895 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -16.796 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: 10, replica: 8 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -327.804005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.804005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.969411 (E_RNA) where: Base-Base interactions energy: -209.704 where: short stacking energy: -94.588 Base-Backbone interact. energy: -0.727 local terms energy: -117.537645 where: bonds (distance) C4'-P energy: -28.092 bonds (distance) P-C4' energy: -30.971 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -16.735 tors. eta vs tors. theta energy: -13.846 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: 1, replica: 2 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -538.822875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.822875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.907119 (E_RNA) where: Base-Base interactions energy: -374.253 where: short stacking energy: -143.928 Base-Backbone interact. energy: 0.649 local terms energy: -165.303110 where: bonds (distance) C4'-P energy: -31.836 bonds (distance) P-C4' energy: -35.789 flat angles C4'-P-C4' energy: -40.319 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -37.335 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -482.518932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.518932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.834137 (E_RNA) where: Base-Base interactions energy: -309.161 where: short stacking energy: -133.927 Base-Backbone interact. energy: -0.156 local terms energy: -173.517154 where: bonds (distance) C4'-P energy: -31.799 bonds (distance) P-C4' energy: -41.288 flat angles C4'-P-C4' energy: -39.131 flat angles P-C4'-P energy: -26.744 tors. eta vs tors. theta energy: -34.555 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: 3 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -430.560657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.560657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.658147 (E_RNA) where: Base-Base interactions energy: -276.269 where: short stacking energy: -146.855 Base-Backbone interact. energy: -0.723 local terms energy: -153.667032 where: bonds (distance) C4'-P energy: -30.813 bonds (distance) P-C4' energy: -30.309 flat angles C4'-P-C4' energy: -34.128 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -40.941 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: 5 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -417.078162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.078162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.103169 (E_RNA) where: Base-Base interactions energy: -258.108 where: short stacking energy: -132.593 Base-Backbone interact. energy: -0.606 local terms energy: -158.389718 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -36.638 flat angles C4'-P-C4' energy: -38.338 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -35.193 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: 5, replica: 7 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -397.805981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.805981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.956754 (E_RNA) where: Base-Base interactions energy: -241.801 where: short stacking energy: -117.527 Base-Backbone interact. energy: -0.069 local terms energy: -156.086348 where: bonds (distance) C4'-P energy: -31.988 bonds (distance) P-C4' energy: -32.763 flat angles C4'-P-C4' energy: -39.462 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -30.182 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -428.231116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.231116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.468742 (E_RNA) where: Base-Base interactions energy: -287.162 where: short stacking energy: -123.918 Base-Backbone interact. energy: -0.224 local terms energy: -141.082573 where: bonds (distance) C4'-P energy: -27.827 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -40.267 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -26.755 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: 7, replica: 1 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -370.790505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.790505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.872168 (E_RNA) where: Base-Base interactions energy: -243.648 where: short stacking energy: -122.106 Base-Backbone interact. energy: -0.815 local terms energy: -126.409152 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -30.013 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -17.011 tors. eta vs tors. theta energy: -24.531 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: 8, replica: 9 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -363.853113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.853113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.900439 (E_RNA) where: Base-Base interactions energy: -221.279 where: short stacking energy: -108.379 Base-Backbone interact. energy: -0.181 local terms energy: -142.439998 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -31.716 flat angles C4'-P-C4' energy: -21.490 flat angles P-C4'-P energy: -28.059 tors. eta vs tors. theta energy: -33.484 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: 9, replica: 4 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -348.792846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.792846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.194306 (E_RNA) where: Base-Base interactions energy: -210.281 where: short stacking energy: -96.372 Base-Backbone interact. energy: -0.331 local terms energy: -138.582125 where: bonds (distance) C4'-P energy: -30.929 bonds (distance) P-C4' energy: -33.102 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -22.587 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -321.074484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.074484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.135341 (E_RNA) where: Base-Base interactions energy: -200.033 where: short stacking energy: -103.621 Base-Backbone interact. energy: -1.487 local terms energy: -120.615168 where: bonds (distance) C4'-P energy: -27.487 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -25.210 flat angles P-C4'-P energy: -11.686 tors. eta vs tors. theta energy: -26.978 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -524.341680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.341680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.395415 (E_RNA) where: Base-Base interactions energy: -361.379 where: short stacking energy: -148.985 Base-Backbone interact. energy: -0.388 local terms energy: -162.627899 where: bonds (distance) C4'-P energy: -35.667 bonds (distance) P-C4' energy: -31.040 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -26.989 tors. eta vs tors. theta energy: -39.480 Dist. restrs. and SS energy: 0.054 (S_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: 38 Temperature: 0.950000 Total energy: -466.510741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.510741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.625253 (E_RNA) where: Base-Base interactions energy: -296.984 where: short stacking energy: -132.112 Base-Backbone interact. energy: 0.498 local terms energy: -170.138972 where: bonds (distance) C4'-P energy: -29.448 bonds (distance) P-C4' energy: -33.858 flat angles C4'-P-C4' energy: -40.508 flat angles P-C4'-P energy: -27.718 tors. eta vs tors. theta energy: -38.607 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -430.023788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.023788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.809632 (E_RNA) where: Base-Base interactions energy: -264.086 where: short stacking energy: -143.834 Base-Backbone interact. energy: -0.050 local terms energy: -166.673339 where: bonds (distance) C4'-P energy: -33.145 bonds (distance) P-C4' energy: -34.349 flat angles C4'-P-C4' energy: -38.564 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -41.885 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: 4, replica: 3 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -404.513366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.513366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.554749 (E_RNA) where: Base-Base interactions energy: -256.402 where: short stacking energy: -143.618 Base-Backbone interact. energy: -0.222 local terms energy: -147.930555 where: bonds (distance) C4'-P energy: -29.186 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -33.277 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -36.285 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -423.258825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.258825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.709342 (E_RNA) where: Base-Base interactions energy: -280.496 where: short stacking energy: -135.168 Base-Backbone interact. energy: -0.824 local terms energy: -142.389734 where: bonds (distance) C4'-P energy: -24.547 bonds (distance) P-C4' energy: -29.355 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -36.037 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: 7 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -379.244758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.244758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.538452 (E_RNA) where: Base-Base interactions energy: -230.518 where: short stacking energy: -112.377 Base-Backbone interact. energy: 0.145 local terms energy: -149.166344 where: bonds (distance) C4'-P energy: -34.368 bonds (distance) P-C4' energy: -32.238 flat angles C4'-P-C4' energy: -33.232 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -25.790 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -353.178157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.178157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.740826 (E_RNA) where: Base-Base interactions energy: -230.715 where: short stacking energy: -111.975 Base-Backbone interact. energy: -0.217 local terms energy: -122.809503 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -30.499 flat angles C4'-P-C4' energy: -23.994 flat angles P-C4'-P energy: -16.288 tors. eta vs tors. theta energy: -24.691 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: 8, replica: 1 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -356.556977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.556977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.736577 (E_RNA) where: Base-Base interactions energy: -227.898 where: short stacking energy: -98.328 Base-Backbone interact. energy: -0.956 local terms energy: -127.883169 where: bonds (distance) C4'-P energy: -34.213 bonds (distance) P-C4' energy: -23.899 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -19.625 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: 9, replica: 8 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -336.875535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.875535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.208418 (E_RNA) where: Base-Base interactions energy: -218.000 where: short stacking energy: -92.192 Base-Backbone interact. energy: 1.505 local terms energy: -120.712982 where: bonds (distance) C4'-P energy: -20.789 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -25.516 tors. eta vs tors. theta energy: -20.202 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -320.184948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.184948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.568175 (E_RNA) where: Base-Base interactions energy: -195.958 where: short stacking energy: -89.948 Base-Backbone interact. energy: -0.437 local terms energy: -125.173042 where: bonds (distance) C4'-P energy: -18.921 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -30.555 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -525.441843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.441843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.495884 (E_RNA) where: Base-Base interactions energy: -361.220 where: short stacking energy: -149.522 Base-Backbone interact. energy: -0.711 local terms energy: -163.564384 where: bonds (distance) C4'-P energy: -32.896 bonds (distance) P-C4' energy: -29.726 flat angles C4'-P-C4' energy: -37.602 flat angles P-C4'-P energy: -26.516 tors. eta vs tors. theta energy: -36.825 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -480.249336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.249336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.285141 (E_RNA) where: Base-Base interactions energy: -306.003 where: short stacking energy: -138.946 Base-Backbone interact. energy: -0.505 local terms energy: -173.777463 where: bonds (distance) C4'-P energy: -33.539 bonds (distance) P-C4' energy: -33.774 flat angles C4'-P-C4' energy: -39.453 flat angles P-C4'-P energy: -27.438 tors. eta vs tors. theta energy: -39.573 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -434.768319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.768319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.966504 (E_RNA) where: Base-Base interactions energy: -271.381 where: short stacking energy: -145.434 Base-Backbone interact. energy: 0.011 local terms energy: -163.596308 where: bonds (distance) C4'-P energy: -26.021 bonds (distance) P-C4' energy: -37.127 flat angles C4'-P-C4' energy: -37.822 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -39.828 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -453.719826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.719826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.819393 (E_RNA) where: Base-Base interactions energy: -297.419 where: short stacking energy: -124.639 Base-Backbone interact. energy: -0.029 local terms energy: -156.371189 where: bonds (distance) C4'-P energy: -30.571 bonds (distance) P-C4' energy: -31.410 flat angles C4'-P-C4' energy: -36.616 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -38.526 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -387.069837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.069837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.546381 (E_RNA) where: Base-Base interactions energy: -239.316 where: short stacking energy: -123.083 Base-Backbone interact. energy: 0.337 local terms energy: -148.567567 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -35.519 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -30.823 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -368.803670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.803670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.148883 (E_RNA) where: Base-Base interactions energy: -241.901 where: short stacking energy: -112.128 Base-Backbone interact. energy: 1.030 local terms energy: -128.277923 where: bonds (distance) C4'-P energy: -28.991 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -25.366 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -23.028 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -372.333145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.333145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.679694 (E_RNA) where: Base-Base interactions energy: -224.182 where: short stacking energy: -102.163 Base-Backbone interact. energy: -0.537 local terms energy: -147.961020 where: bonds (distance) C4'-P energy: -32.905 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -34.627 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -30.593 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -364.700496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.700496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.852416 (E_RNA) where: Base-Base interactions energy: -224.550 where: short stacking energy: -106.642 Base-Backbone interact. energy: -0.863 local terms energy: -139.439139 where: bonds (distance) C4'-P energy: -33.710 bonds (distance) P-C4' energy: -32.404 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -21.407 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: 9, replica: 1 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -342.429641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.429641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.462057 (E_RNA) where: Base-Base interactions energy: -205.190 where: short stacking energy: -92.396 Base-Backbone interact. energy: -0.163 local terms energy: -137.109017 where: bonds (distance) C4'-P energy: -25.886 bonds (distance) P-C4' energy: -34.566 flat angles C4'-P-C4' energy: -26.507 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -28.597 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -339.037619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.037619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.682993 (E_RNA) where: Base-Base interactions energy: -204.753 where: short stacking energy: -96.861 Base-Backbone interact. energy: -0.508 local terms energy: -134.421801 where: bonds (distance) C4'-P energy: -17.268 bonds (distance) P-C4' energy: -34.672 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -30.398 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -539.223242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.223242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.291182 (E_RNA) where: Base-Base interactions energy: -369.329 where: short stacking energy: -156.421 Base-Backbone interact. energy: -1.692 local terms energy: -168.270112 where: bonds (distance) C4'-P energy: -35.548 bonds (distance) P-C4' energy: -32.206 flat angles C4'-P-C4' energy: -34.474 flat angles P-C4'-P energy: -27.331 tors. eta vs tors. theta energy: -38.712 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -489.818551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.818551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.956221 (E_RNA) where: Base-Base interactions energy: -331.629 where: short stacking energy: -151.816 Base-Backbone interact. energy: -0.296 local terms energy: -158.031464 where: bonds (distance) C4'-P energy: -30.627 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -45.151 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -444.680649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.680649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.833911 (E_RNA) where: Base-Base interactions energy: -280.788 where: short stacking energy: -135.216 Base-Backbone interact. energy: 0.382 local terms energy: -164.427192 where: bonds (distance) C4'-P energy: -33.536 bonds (distance) P-C4' energy: -31.894 flat angles C4'-P-C4' energy: -35.741 flat angles P-C4'-P energy: -27.287 tors. eta vs tors. theta energy: -35.968 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -417.493850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.493850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.711798 (E_RNA) where: Base-Base interactions energy: -281.913 where: short stacking energy: -138.291 Base-Backbone interact. energy: 0.761 local terms energy: -136.560073 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -32.683 flat angles C4'-P-C4' energy: -28.368 flat angles P-C4'-P energy: -13.875 tors. eta vs tors. theta energy: -39.167 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -408.222408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.222408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.491181 (E_RNA) where: Base-Base interactions energy: -250.204 where: short stacking energy: -133.880 Base-Backbone interact. energy: -0.171 local terms energy: -158.116431 where: bonds (distance) C4'-P energy: -35.818 bonds (distance) P-C4' energy: -31.046 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -38.421 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -371.991190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.991190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.043811 (E_RNA) where: Base-Base interactions energy: -233.724 where: short stacking energy: -118.701 Base-Backbone interact. energy: -0.541 local terms energy: -137.778176 where: bonds (distance) C4'-P energy: -34.132 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -23.715 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -357.024763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.024763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.213090 (E_RNA) where: Base-Base interactions energy: -233.265 where: short stacking energy: -114.031 Base-Backbone interact. energy: 1.219 local terms energy: -125.166660 where: bonds (distance) C4'-P energy: -33.599 bonds (distance) P-C4' energy: -20.183 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -19.272 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: 8, replica: 8 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -347.108953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.108953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.173565 (E_RNA) where: Base-Base interactions energy: -207.291 where: short stacking energy: -94.113 Base-Backbone interact. energy: -0.131 local terms energy: -139.751672 where: bonds (distance) C4'-P energy: -38.932 bonds (distance) P-C4' energy: -30.510 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -13.153 tors. eta vs tors. theta energy: -27.369 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: 9, replica: 4 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -340.445469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.445469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.666268 (E_RNA) where: Base-Base interactions energy: -204.201 where: short stacking energy: -88.851 Base-Backbone interact. energy: -0.533 local terms energy: -135.933007 where: bonds (distance) C4'-P energy: -31.327 bonds (distance) P-C4' energy: -31.010 flat angles C4'-P-C4' energy: -33.032 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -20.939 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: 10, replica: 1 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -335.134429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.134429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.357559 (E_RNA) where: Base-Base interactions energy: -200.990 where: short stacking energy: -91.656 Base-Backbone interact. energy: 0.114 local terms energy: -134.481910 where: bonds (distance) C4'-P energy: -28.326 bonds (distance) P-C4' energy: -35.437 flat angles C4'-P-C4' energy: -27.728 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -18.972 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: 1, replica: 2 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -534.326047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.326047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.525863 (E_RNA) where: Base-Base interactions energy: -368.125 where: short stacking energy: -148.754 Base-Backbone interact. energy: -0.081 local terms energy: -166.319557 where: bonds (distance) C4'-P energy: -33.129 bonds (distance) P-C4' energy: -38.739 flat angles C4'-P-C4' energy: -36.521 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -33.534 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -499.804429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.804429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.960909 (E_RNA) where: Base-Base interactions energy: -316.901 where: short stacking energy: -146.610 Base-Backbone interact. energy: -0.044 local terms energy: -183.015407 where: bonds (distance) C4'-P energy: -35.721 bonds (distance) P-C4' energy: -40.312 flat angles C4'-P-C4' energy: -41.617 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -44.109 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: 10 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -464.195178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.195178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.207108 (E_RNA) where: Base-Base interactions energy: -295.764 where: short stacking energy: -142.820 Base-Backbone interact. energy: 0.225 local terms energy: -168.667317 where: bonds (distance) C4'-P energy: -33.195 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -37.673 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -43.777 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -417.068094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.068094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.301588 (E_RNA) where: Base-Base interactions energy: -252.726 where: short stacking energy: -131.330 Base-Backbone interact. energy: -0.177 local terms energy: -164.398492 where: bonds (distance) C4'-P energy: -37.277 bonds (distance) P-C4' energy: -34.323 flat angles C4'-P-C4' energy: -36.198 flat angles P-C4'-P energy: -21.228 tors. eta vs tors. theta energy: -35.372 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: 41 Temperature: 1.100000 Total energy: -383.696346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.696346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.789106 (E_RNA) where: Base-Base interactions energy: -249.384 where: short stacking energy: -114.420 Base-Backbone interact. energy: 0.400 local terms energy: -134.804577 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -36.133 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -10.453 tors. eta vs tors. theta energy: -29.928 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: 6, replica: 7 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -376.866101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.866101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.367144 (E_RNA) where: Base-Base interactions energy: -236.648 where: short stacking energy: -119.694 Base-Backbone interact. energy: -0.380 local terms energy: -144.338760 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -36.410 flat angles C4'-P-C4' energy: -34.923 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -25.350 Dist. restrs. and SS energy: 4.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -361.752715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.752715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.082467 (E_RNA) where: Base-Base interactions energy: -232.504 where: short stacking energy: -117.769 Base-Backbone interact. energy: -0.315 local terms energy: -129.263909 where: bonds (distance) C4'-P energy: -19.086 bonds (distance) P-C4' energy: -32.764 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -28.077 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -337.693896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.693896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.058149 (E_RNA) where: Base-Base interactions energy: -203.836 where: short stacking energy: -92.667 Base-Backbone interact. energy: -0.863 local terms energy: -133.358960 where: bonds (distance) C4'-P energy: -34.024 bonds (distance) P-C4' energy: -39.693 flat angles C4'-P-C4' energy: -33.837 flat angles P-C4'-P energy: -13.099 tors. eta vs tors. theta energy: -12.707 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -335.913179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.913179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.975103 (E_RNA) where: Base-Base interactions energy: -215.697 where: short stacking energy: -91.676 Base-Backbone interact. energy: -0.338 local terms energy: -119.940766 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -25.834 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -19.544 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: 10, replica: 1 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -320.192130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.192130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.540529 (E_RNA) where: Base-Base interactions energy: -201.059 where: short stacking energy: -94.781 Base-Backbone interact. energy: 3.121 local terms energy: -122.602965 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -21.197 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: 1, replica: 6 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -510.879570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.879570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.969233 (E_RNA) where: Base-Base interactions energy: -344.011 where: short stacking energy: -149.057 Base-Backbone interact. energy: 2.641 local terms energy: -169.599015 where: bonds (distance) C4'-P energy: -37.504 bonds (distance) P-C4' energy: -34.611 flat angles C4'-P-C4' energy: -35.348 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -37.414 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: 42 Temperature: 0.950000 Total energy: -544.273548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.273548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.301794 (E_RNA) where: Base-Base interactions energy: -382.390 where: short stacking energy: -163.844 Base-Backbone interact. energy: -0.548 local terms energy: -161.364025 where: bonds (distance) C4'-P energy: -32.992 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -36.339 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -38.961 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -464.045590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.045590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.115090 (E_RNA) where: Base-Base interactions energy: -312.754 where: short stacking energy: -153.671 Base-Backbone interact. energy: -0.627 local terms energy: -150.734676 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -36.168 flat angles C4'-P-C4' energy: -34.020 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -33.479 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -403.535721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.535721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.597794 (E_RNA) where: Base-Base interactions energy: -251.165 where: short stacking energy: -132.987 Base-Backbone interact. energy: -0.543 local terms energy: -151.889655 where: bonds (distance) C4'-P energy: -29.396 bonds (distance) P-C4' energy: -30.035 flat angles C4'-P-C4' energy: -34.037 flat angles P-C4'-P energy: -26.332 tors. eta vs tors. theta energy: -32.090 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -395.124852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.124852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.285981 (E_RNA) where: Base-Base interactions energy: -252.301 where: short stacking energy: -106.161 Base-Backbone interact. energy: 0.525 local terms energy: -143.509379 where: bonds (distance) C4'-P energy: -31.262 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -30.711 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -380.558875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.558875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.592689 (E_RNA) where: Base-Base interactions energy: -230.544 where: short stacking energy: -108.794 Base-Backbone interact. energy: -0.552 local terms energy: -149.497125 where: bonds (distance) C4'-P energy: -28.277 bonds (distance) P-C4' energy: -36.815 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -25.246 tors. eta vs tors. theta energy: -26.406 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: 7, replica: 9 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -363.082529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.082529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.131414 (E_RNA) where: Base-Base interactions energy: -227.441 where: short stacking energy: -99.256 Base-Backbone interact. energy: -0.280 local terms energy: -135.410492 where: bonds (distance) C4'-P energy: -30.605 bonds (distance) P-C4' energy: -30.925 flat angles C4'-P-C4' energy: -35.150 flat angles P-C4'-P energy: -12.882 tors. eta vs tors. theta energy: -25.848 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: 8, replica: 4 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -341.896207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.896207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.416427 (E_RNA) where: Base-Base interactions energy: -212.393 where: short stacking energy: -105.674 Base-Backbone interact. energy: 0.067 local terms energy: -130.090082 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -31.163 flat angles C4'-P-C4' energy: -21.659 flat angles P-C4'-P energy: -28.206 tors. eta vs tors. theta energy: -21.254 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: 9, replica: 1 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -347.212243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.212243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.525052 (E_RNA) where: Base-Base interactions energy: -201.224 where: short stacking energy: -87.778 Base-Backbone interact. energy: -0.142 local terms energy: -146.158988 where: bonds (distance) C4'-P energy: -29.502 bonds (distance) P-C4' energy: -36.489 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -25.045 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -336.227956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.227956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.540478 (E_RNA) where: Base-Base interactions energy: -210.500 where: short stacking energy: -91.335 Base-Backbone interact. energy: -0.396 local terms energy: -125.643792 where: bonds (distance) C4'-P energy: -23.706 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -20.776 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: 1, replica: 6 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -530.678703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.678703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.895298 (E_RNA) where: Base-Base interactions energy: -354.023 where: short stacking energy: -169.248 Base-Backbone interact. energy: 1.610 local terms energy: -178.482093 where: bonds (distance) C4'-P energy: -35.085 bonds (distance) P-C4' energy: -38.012 flat angles C4'-P-C4' energy: -36.622 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -46.347 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: 43 Temperature: 0.950000 Total energy: -541.367289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.367289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.557126 (E_RNA) where: Base-Base interactions energy: -370.881 where: short stacking energy: -155.854 Base-Backbone interact. energy: -1.876 local terms energy: -168.799543 where: bonds (distance) C4'-P energy: -32.520 bonds (distance) P-C4' energy: -36.007 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -27.520 tors. eta vs tors. theta energy: -42.029 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: 10 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -462.930992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.930992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.546209 (E_RNA) where: Base-Base interactions energy: -304.816 where: short stacking energy: -130.709 Base-Backbone interact. energy: -0.284 local terms energy: -158.446427 where: bonds (distance) C4'-P energy: -34.410 bonds (distance) P-C4' energy: -32.049 flat angles C4'-P-C4' energy: -36.068 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -35.841 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: 5 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -391.385008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.385008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.732408 (E_RNA) where: Base-Base interactions energy: -263.668 where: short stacking energy: -124.147 Base-Backbone interact. energy: -1.239 local terms energy: -126.825401 where: bonds (distance) C4'-P energy: -32.587 bonds (distance) P-C4' energy: -29.115 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -12.401 tors. eta vs tors. theta energy: -22.654 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -383.204832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.204832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.458015 (E_RNA) where: Base-Base interactions energy: -239.938 where: short stacking energy: -114.671 Base-Backbone interact. energy: -0.248 local terms energy: -143.272385 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -32.625 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -33.273 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: 7 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -364.227793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.227793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.286749 (E_RNA) where: Base-Base interactions energy: -224.457 where: short stacking energy: -105.789 Base-Backbone interact. energy: -0.580 local terms energy: -139.249181 where: bonds (distance) C4'-P energy: -33.075 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -27.513 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -28.758 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -353.015368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.015368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.152045 (E_RNA) where: Base-Base interactions energy: -207.284 where: short stacking energy: -97.613 Base-Backbone interact. energy: -0.347 local terms energy: -145.520520 where: bonds (distance) C4'-P energy: -31.598 bonds (distance) P-C4' energy: -35.819 flat angles C4'-P-C4' energy: -34.781 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -26.172 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: 8, replica: 1 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -335.010905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.010905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.133004 (E_RNA) where: Base-Base interactions energy: -199.547 where: short stacking energy: -96.055 Base-Backbone interact. energy: -0.512 local terms energy: -135.073726 where: bonds (distance) C4'-P energy: -29.101 bonds (distance) P-C4' energy: -33.107 flat angles C4'-P-C4' energy: -27.646 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -27.469 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -337.349498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.349498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.473078 (E_RNA) where: Base-Base interactions energy: -207.580 where: short stacking energy: -84.501 Base-Backbone interact. energy: -0.755 local terms energy: -129.137729 where: bonds (distance) C4'-P energy: -29.461 bonds (distance) P-C4' energy: -31.035 flat angles C4'-P-C4' energy: -21.084 flat angles P-C4'-P energy: -17.589 tors. eta vs tors. theta energy: -29.969 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: 10, replica: 8 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -330.526219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.526219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.729064 (E_RNA) where: Base-Base interactions energy: -214.023 where: short stacking energy: -82.291 Base-Backbone interact. energy: -1.176 local terms energy: -115.529589 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -15.884 tors. eta vs tors. theta energy: -12.539 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: 1, replica: 2 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -523.771829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.771829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.868644 (E_RNA) where: Base-Base interactions energy: -359.519 where: short stacking energy: -153.089 Base-Backbone interact. energy: -1.110 local terms energy: -163.239309 where: bonds (distance) C4'-P energy: -30.873 bonds (distance) P-C4' energy: -39.391 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -35.085 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: 6 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -505.718734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.718734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.037785 (E_RNA) where: Base-Base interactions energy: -339.394 where: short stacking energy: -136.128 Base-Backbone interact. energy: -1.270 local terms energy: -165.373847 where: bonds (distance) C4'-P energy: -39.083 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -39.226 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: -40.984 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: 10 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -446.457638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.457638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.507738 (E_RNA) where: Base-Base interactions energy: -291.052 where: short stacking energy: -143.191 Base-Backbone interact. energy: -0.408 local terms energy: -155.047768 where: bonds (distance) C4'-P energy: -33.758 bonds (distance) P-C4' energy: -29.624 flat angles C4'-P-C4' energy: -38.125 flat angles P-C4'-P energy: -15.257 tors. eta vs tors. theta energy: -38.285 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: 44 Temperature: 1.050000 Total energy: -433.505054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.505054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.603680 (E_RNA) where: Base-Base interactions energy: -270.024 where: short stacking energy: -116.186 Base-Backbone interact. energy: -0.908 local terms energy: -162.671424 where: bonds (distance) C4'-P energy: -36.251 bonds (distance) P-C4' energy: -32.565 flat angles C4'-P-C4' energy: -39.096 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -33.142 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -387.666695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.666695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.745838 (E_RNA) where: Base-Base interactions energy: -230.522 where: short stacking energy: -110.015 Base-Backbone interact. energy: -0.045 local terms energy: -157.178501 where: bonds (distance) C4'-P energy: -31.886 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -40.552 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -28.890 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -380.887760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.887760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.939425 (E_RNA) where: Base-Base interactions energy: -241.589 where: short stacking energy: -110.045 Base-Backbone interact. energy: 0.080 local terms energy: -139.429689 where: bonds (distance) C4'-P energy: -28.149 bonds (distance) P-C4' energy: -35.401 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -25.617 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: 7, replica: 9 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -370.995883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.995883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.136040 (E_RNA) where: Base-Base interactions energy: -224.047 where: short stacking energy: -101.860 Base-Backbone interact. energy: -1.268 local terms energy: -145.821035 where: bonds (distance) C4'-P energy: -36.460 bonds (distance) P-C4' energy: -33.384 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -21.603 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: 8, replica: 1 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -336.842915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.842915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.883755 (E_RNA) where: Base-Base interactions energy: -220.055 where: short stacking energy: -102.633 Base-Backbone interact. energy: -0.589 local terms energy: -116.239104 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -14.120 tors. eta vs tors. theta energy: -20.383 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -330.371607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.371607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.756718 (E_RNA) where: Base-Base interactions energy: -208.692 where: short stacking energy: -94.717 Base-Backbone interact. energy: -0.636 local terms energy: -124.429355 where: bonds (distance) C4'-P energy: -31.229 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -25.836 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -20.478 Dist. restrs. and SS energy: 3.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -323.597813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.597813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.720133 (E_RNA) where: Base-Base interactions energy: -196.465 where: short stacking energy: -79.903 Base-Backbone interact. energy: -0.879 local terms energy: -126.375801 where: bonds (distance) C4'-P energy: -29.175 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -17.684 tors. eta vs tors. theta energy: -22.757 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -544.076595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.076595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.077343 (E_RNA) where: Base-Base interactions energy: -374.140 where: short stacking energy: -150.638 Base-Backbone interact. energy: -1.907 local terms energy: -168.030325 where: bonds (distance) C4'-P energy: -34.396 bonds (distance) P-C4' energy: -36.997 flat angles C4'-P-C4' energy: -34.362 flat angles P-C4'-P energy: -26.002 tors. eta vs tors. theta energy: -36.273 Dist. restrs. and SS energy: 0.001 (S_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: 45 Temperature: 0.950000 Total energy: -490.973660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.973660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.189893 (E_RNA) where: Base-Base interactions energy: -324.421 where: short stacking energy: -141.050 Base-Backbone interact. energy: 0.612 local terms energy: -167.381030 where: bonds (distance) C4'-P energy: -32.074 bonds (distance) P-C4' energy: -32.877 flat angles C4'-P-C4' energy: -37.858 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -39.359 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: 45 Temperature: 1.000000 Total energy: -438.824080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.824080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.921324 (E_RNA) where: Base-Base interactions energy: -290.065 where: short stacking energy: -121.485 Base-Backbone interact. energy: 0.083 local terms energy: -148.940273 where: bonds (distance) C4'-P energy: -31.320 bonds (distance) P-C4' energy: -33.917 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -28.257 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: 5 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -436.120974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.120974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.305837 (E_RNA) where: Base-Base interactions energy: -280.706 where: short stacking energy: -141.052 Base-Backbone interact. energy: -0.135 local terms energy: -155.464478 where: bonds (distance) C4'-P energy: -31.756 bonds (distance) P-C4' energy: -32.036 flat angles C4'-P-C4' energy: -33.892 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -33.837 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: 3 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -413.827329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.827329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.983731 (E_RNA) where: Base-Base interactions energy: -247.914 where: short stacking energy: -126.773 Base-Backbone interact. energy: -0.135 local terms energy: -165.934661 where: bonds (distance) C4'-P energy: -36.673 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -34.599 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -43.394 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -374.134402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.134402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.428265 (E_RNA) where: Base-Base interactions energy: -226.752 where: short stacking energy: -105.708 Base-Backbone interact. energy: -0.180 local terms energy: -147.496423 where: bonds (distance) C4'-P energy: -34.797 bonds (distance) P-C4' energy: -37.378 flat angles C4'-P-C4' energy: -35.197 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -19.386 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -343.633790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.633790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.779852 (E_RNA) where: Base-Base interactions energy: -222.899 where: short stacking energy: -98.662 Base-Backbone interact. energy: 1.555 local terms energy: -122.435753 where: bonds (distance) C4'-P energy: -18.006 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -24.650 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: 8, replica: 8 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -343.384640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.384640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.670287 (E_RNA) where: Base-Base interactions energy: -223.706 where: short stacking energy: -100.221 Base-Backbone interact. energy: 0.516 local terms energy: -120.479609 where: bonds (distance) C4'-P energy: -30.211 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -15.143 tors. eta vs tors. theta energy: -24.676 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -349.093215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.093215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.462531 (E_RNA) where: Base-Base interactions energy: -212.491 where: short stacking energy: -94.078 Base-Backbone interact. energy: -0.247 local terms energy: -136.724076 where: bonds (distance) C4'-P energy: -33.103 bonds (distance) P-C4' energy: -32.378 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -22.647 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: 10, replica: 4 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -317.714279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.714279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.895716 (E_RNA) where: Base-Base interactions energy: -188.102 where: short stacking energy: -76.352 Base-Backbone interact. energy: -0.919 local terms energy: -128.874604 where: bonds (distance) C4'-P energy: -32.837 bonds (distance) P-C4' energy: -28.528 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -17.233 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: 1, replica: 2 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -544.176075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.176075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.432471 (E_RNA) where: Base-Base interactions energy: -374.973 where: short stacking energy: -155.356 Base-Backbone interact. energy: 0.812 local terms energy: -170.271862 where: bonds (distance) C4'-P energy: -36.379 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -38.364 flat angles P-C4'-P energy: -28.166 tors. eta vs tors. theta energy: -36.881 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -496.890194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.890194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.176952 (E_RNA) where: Base-Base interactions energy: -326.335 where: short stacking energy: -148.187 Base-Backbone interact. energy: -0.269 local terms energy: -170.572916 where: bonds (distance) C4'-P energy: -35.178 bonds (distance) P-C4' energy: -36.155 flat angles C4'-P-C4' energy: -39.734 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -36.266 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -452.627047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.627047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.656773 (E_RNA) where: Base-Base interactions energy: -291.240 where: short stacking energy: -137.723 Base-Backbone interact. energy: 0.909 local terms energy: -162.325384 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -34.857 flat angles C4'-P-C4' energy: -41.339 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -34.546 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -458.261993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.261993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.343584 (E_RNA) where: Base-Base interactions energy: -305.033 where: short stacking energy: -142.158 Base-Backbone interact. energy: -0.847 local terms energy: -152.463320 where: bonds (distance) C4'-P energy: -27.103 bonds (distance) P-C4' energy: -34.962 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -36.578 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -395.462911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.462911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.520804 (E_RNA) where: Base-Base interactions energy: -256.319 where: short stacking energy: -110.514 Base-Backbone interact. energy: -0.368 local terms energy: -138.834364 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -29.041 flat angles C4'-P-C4' energy: -33.789 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -29.388 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -380.946440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.946440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.149316 (E_RNA) where: Base-Base interactions energy: -243.311 where: short stacking energy: -123.613 Base-Backbone interact. energy: -0.083 local terms energy: -137.755050 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -36.227 flat angles C4'-P-C4' energy: -22.936 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -32.573 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -361.224585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.224585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.555054 (E_RNA) where: Base-Base interactions energy: -229.811 where: short stacking energy: -108.918 Base-Backbone interact. energy: -0.574 local terms energy: -131.170129 where: bonds (distance) C4'-P energy: -32.099 bonds (distance) P-C4' energy: -31.981 flat angles C4'-P-C4' energy: -27.455 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -20.626 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -366.578913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.578913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.583173 (E_RNA) where: Base-Base interactions energy: -230.098 where: short stacking energy: -105.075 Base-Backbone interact. energy: 0.017 local terms energy: -136.502169 where: bonds (distance) C4'-P energy: -34.431 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -33.117 flat angles P-C4'-P energy: -14.740 tors. eta vs tors. theta energy: -29.053 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -341.320116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.320116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.480065 (E_RNA) where: Base-Base interactions energy: -217.640 where: short stacking energy: -99.093 Base-Backbone interact. energy: 0.639 local terms energy: -124.479119 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -33.763 flat angles P-C4'-P energy: -15.160 tors. eta vs tors. theta energy: -29.667 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: 10, replica: 1 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -332.139538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.139538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.176284 (E_RNA) where: Base-Base interactions energy: -209.824 where: short stacking energy: -89.291 Base-Backbone interact. energy: -0.633 local terms energy: -121.719686 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -22.507 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -25.580 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: 1, replica: 2 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -543.888381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.888381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.951297 (E_RNA) where: Base-Base interactions energy: -382.019 where: short stacking energy: -157.396 Base-Backbone interact. energy: 0.434 local terms energy: -162.365608 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -32.303 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -30.356 tors. eta vs tors. theta energy: -42.241 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: 6 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -499.388369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.388369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.517964 (E_RNA) where: Base-Base interactions energy: -328.326 where: short stacking energy: -156.565 Base-Backbone interact. energy: -0.044 local terms energy: -171.148169 where: bonds (distance) C4'-P energy: -30.509 bonds (distance) P-C4' energy: -33.437 flat angles C4'-P-C4' energy: -39.766 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -48.341 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -437.038572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.038572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.047082 (E_RNA) where: Base-Base interactions energy: -281.966 where: short stacking energy: -130.541 Base-Backbone interact. energy: -0.094 local terms energy: -154.986783 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -35.112 flat angles C4'-P-C4' energy: -34.324 flat angles P-C4'-P energy: -26.686 tors. eta vs tors. theta energy: -33.214 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -448.344681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.344681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.516353 (E_RNA) where: Base-Base interactions energy: -290.023 where: short stacking energy: -137.380 Base-Backbone interact. energy: 1.220 local terms energy: -159.713533 where: bonds (distance) C4'-P energy: -36.493 bonds (distance) P-C4' energy: -30.910 flat angles C4'-P-C4' energy: -34.361 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -36.249 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: 5, replica: 3 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -388.824609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.824609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.858138 (E_RNA) where: Base-Base interactions energy: -248.686 where: short stacking energy: -128.507 Base-Backbone interact. energy: -0.251 local terms energy: -139.920498 where: bonds (distance) C4'-P energy: -32.521 bonds (distance) P-C4' energy: -30.614 flat angles C4'-P-C4' energy: -25.723 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -28.561 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: 6, replica: 7 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -388.296519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.296519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.307363 (E_RNA) where: Base-Base interactions energy: -240.029 where: short stacking energy: -123.442 Base-Backbone interact. energy: -0.108 local terms energy: -148.169973 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -39.233 flat angles C4'-P-C4' energy: -34.658 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -33.763 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -374.106903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.106903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.268941 (E_RNA) where: Base-Base interactions energy: -245.713 where: short stacking energy: -121.447 Base-Backbone interact. energy: -1.134 local terms energy: -127.422169 where: bonds (distance) C4'-P energy: -25.160 bonds (distance) P-C4' energy: -31.699 flat angles C4'-P-C4' energy: -24.983 flat angles P-C4'-P energy: -14.685 tors. eta vs tors. theta energy: -30.895 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: 8, replica: 4 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -341.854102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.854102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.045034 (E_RNA) where: Base-Base interactions energy: -210.880 where: short stacking energy: -101.515 Base-Backbone interact. energy: -0.451 local terms energy: -130.713857 where: bonds (distance) C4'-P energy: -26.195 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -35.338 flat angles P-C4'-P energy: -16.232 tors. eta vs tors. theta energy: -24.405 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: 9, replica: 8 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -334.979827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.979827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.276863 (E_RNA) where: Base-Base interactions energy: -209.660 where: short stacking energy: -97.553 Base-Backbone interact. energy: 1.680 local terms energy: -128.297143 where: bonds (distance) C4'-P energy: -30.643 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -27.010 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -25.796 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: 10, replica: 1 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -330.660403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.660403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.144639 (E_RNA) where: Base-Base interactions energy: -201.822 where: short stacking energy: -93.923 Base-Backbone interact. energy: -0.743 local terms energy: -128.578854 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -21.843 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: 1, replica: 2 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -542.438423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.438423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.612179 (E_RNA) where: Base-Base interactions energy: -371.304 where: short stacking energy: -153.062 Base-Backbone interact. energy: -0.778 local terms energy: -170.530206 where: bonds (distance) C4'-P energy: -33.494 bonds (distance) P-C4' energy: -37.629 flat angles C4'-P-C4' energy: -37.444 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -37.528 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -494.866299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.866299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.111602 (E_RNA) where: Base-Base interactions energy: -326.246 where: short stacking energy: -150.485 Base-Backbone interact. energy: 0.982 local terms energy: -169.847380 where: bonds (distance) C4'-P energy: -40.054 bonds (distance) P-C4' energy: -35.753 flat angles C4'-P-C4' energy: -36.033 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -39.545 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -456.636219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.636219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.719703 (E_RNA) where: Base-Base interactions energy: -297.286 where: short stacking energy: -139.270 Base-Backbone interact. energy: 0.738 local terms energy: -160.170864 where: bonds (distance) C4'-P energy: -33.097 bonds (distance) P-C4' energy: -29.359 flat angles C4'-P-C4' energy: -35.914 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -36.844 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -448.887229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.887229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.941579 (E_RNA) where: Base-Base interactions energy: -293.729 where: short stacking energy: -139.227 Base-Backbone interact. energy: 1.268 local terms energy: -156.480012 where: bonds (distance) C4'-P energy: -36.043 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: -34.297 Dist. restrs. and SS energy: 0.054 (S_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: 48 Temperature: 1.100000 Total energy: -390.062821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.062821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.122164 (E_RNA) where: Base-Base interactions energy: -261.082 where: short stacking energy: -119.369 Base-Backbone interact. energy: 1.282 local terms energy: -130.321917 where: bonds (distance) C4'-P energy: -29.151 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -33.249 flat angles P-C4'-P energy: -16.285 tors. eta vs tors. theta energy: -23.348 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -370.878338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.878338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.204156 (E_RNA) where: Base-Base interactions energy: -234.988 where: short stacking energy: -116.313 Base-Backbone interact. energy: -0.017 local terms energy: -136.199147 where: bonds (distance) C4'-P energy: -28.819 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -36.580 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -26.438 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -365.096250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.096250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.116230 (E_RNA) where: Base-Base interactions energy: -231.170 where: short stacking energy: -112.268 Base-Backbone interact. energy: -0.381 local terms energy: -133.565825 where: bonds (distance) C4'-P energy: -24.950 bonds (distance) P-C4' energy: -31.078 flat angles C4'-P-C4' energy: -33.867 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -19.820 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: 8, replica: 9 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -368.084493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.084493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.177200 (E_RNA) where: Base-Base interactions energy: -241.186 where: short stacking energy: -111.474 Base-Backbone interact. energy: 0.506 local terms energy: -127.497422 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -33.514 flat angles C4'-P-C4' energy: -23.423 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -24.321 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: 9, replica: 1 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -322.639594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.639594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.221598 (E_RNA) where: Base-Base interactions energy: -205.337 where: short stacking energy: -89.953 Base-Backbone interact. energy: -0.380 local terms energy: -117.504614 where: bonds (distance) C4'-P energy: -29.936 bonds (distance) P-C4' energy: -30.500 flat angles C4'-P-C4' energy: -23.203 flat angles P-C4'-P energy: -15.525 tors. eta vs tors. theta energy: -18.341 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -321.291825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.291825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.891832 (E_RNA) where: Base-Base interactions energy: -200.438 where: short stacking energy: -91.481 Base-Backbone interact. energy: 1.200 local terms energy: -122.653143 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -33.289 flat angles C4'-P-C4' energy: -25.427 flat angles P-C4'-P energy: -16.764 tors. eta vs tors. theta energy: -22.650 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -543.946996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.946996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.984931 (E_RNA) where: Base-Base interactions energy: -373.065 where: short stacking energy: -158.826 Base-Backbone interact. energy: 1.385 local terms energy: -172.304517 where: bonds (distance) C4'-P energy: -30.270 bonds (distance) P-C4' energy: -36.046 flat angles C4'-P-C4' energy: -40.565 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -41.889 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -478.582007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.582007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.742550 (E_RNA) where: Base-Base interactions energy: -306.331 where: short stacking energy: -132.608 Base-Backbone interact. energy: -0.350 local terms energy: -172.061170 where: bonds (distance) C4'-P energy: -33.166 bonds (distance) P-C4' energy: -35.560 flat angles C4'-P-C4' energy: -37.954 flat angles P-C4'-P energy: -28.683 tors. eta vs tors. theta energy: -36.697 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: 5 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -450.450858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.450858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.526140 (E_RNA) where: Base-Base interactions energy: -299.256 where: short stacking energy: -141.118 Base-Backbone interact. energy: -0.078 local terms energy: -151.191674 where: bonds (distance) C4'-P energy: -34.468 bonds (distance) P-C4' energy: -29.776 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -16.839 tors. eta vs tors. theta energy: -40.057 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: 10 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -435.157778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.157778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.286085 (E_RNA) where: Base-Base interactions energy: -277.804 where: short stacking energy: -137.258 Base-Backbone interact. energy: 0.148 local terms energy: -157.629673 where: bonds (distance) C4'-P energy: -25.756 bonds (distance) P-C4' energy: -29.243 flat angles C4'-P-C4' energy: -36.913 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -44.475 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -378.782075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.782075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.071632 (E_RNA) where: Base-Base interactions energy: -244.065 where: short stacking energy: -102.624 Base-Backbone interact. energy: -0.319 local terms energy: -134.688547 where: bonds (distance) C4'-P energy: -31.291 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -20.598 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -381.403386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.403386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.533692 (E_RNA) where: Base-Base interactions energy: -243.939 where: short stacking energy: -115.154 Base-Backbone interact. energy: -0.347 local terms energy: -137.247471 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -26.227 tors. eta vs tors. theta energy: -26.460 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: 7, replica: 7 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -365.876315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.876315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.086305 (E_RNA) where: Base-Base interactions energy: -240.682 where: short stacking energy: -111.837 Base-Backbone interact. energy: -1.379 local terms energy: -124.024837 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -25.775 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: 8, replica: 1 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -352.752987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.752987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.094717 (E_RNA) where: Base-Base interactions energy: -213.493 where: short stacking energy: -104.203 Base-Backbone interact. energy: -0.640 local terms energy: -138.961719 where: bonds (distance) C4'-P energy: -33.079 bonds (distance) P-C4' energy: -36.546 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -15.633 tors. eta vs tors. theta energy: -23.552 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: 9, replica: 9 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -334.937920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.937920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.326766 (E_RNA) where: Base-Base interactions energy: -216.418 where: short stacking energy: -100.296 Base-Backbone interact. energy: -0.449 local terms energy: -118.459861 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -35.715 flat angles C4'-P-C4' energy: -22.356 flat angles P-C4'-P energy: -11.551 tors. eta vs tors. theta energy: -24.933 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: 10, replica: 8 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -337.074770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.074770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.389316 (E_RNA) where: Base-Base interactions energy: -204.276 where: short stacking energy: -86.219 Base-Backbone interact. energy: -1.102 local terms energy: -132.010952 where: bonds (distance) C4'-P energy: -31.783 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -22.866 flat angles P-C4'-P energy: -27.493 tors. eta vs tors. theta energy: -21.157 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: 1, replica: 6 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -506.009004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.009004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.151085 (E_RNA) where: Base-Base interactions energy: -330.589 where: short stacking energy: -149.412 Base-Backbone interact. energy: 0.537 local terms energy: -176.098814 where: bonds (distance) C4'-P energy: -37.264 bonds (distance) P-C4' energy: -36.333 flat angles C4'-P-C4' energy: -35.432 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -44.407 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -545.051258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.051258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.129366 (E_RNA) where: Base-Base interactions energy: -375.223 where: short stacking energy: -169.026 Base-Backbone interact. energy: -0.478 local terms energy: -169.428676 where: bonds (distance) C4'-P energy: -34.139 bonds (distance) P-C4' energy: -32.282 flat angles C4'-P-C4' energy: -36.843 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -41.947 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -447.270868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.270868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.413766 (E_RNA) where: Base-Base interactions energy: -293.184 where: short stacking energy: -129.470 Base-Backbone interact. energy: -0.197 local terms energy: -154.032519 where: bonds (distance) C4'-P energy: -31.330 bonds (distance) P-C4' energy: -34.867 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -34.216 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -426.660960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.660960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.896272 (E_RNA) where: Base-Base interactions energy: -272.616 where: short stacking energy: -119.018 Base-Backbone interact. energy: -0.253 local terms energy: -154.027631 where: bonds (distance) C4'-P energy: -34.484 bonds (distance) P-C4' energy: -34.163 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -27.852 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -393.603589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.603589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.699177 (E_RNA) where: Base-Base interactions energy: -247.428 where: short stacking energy: -111.785 Base-Backbone interact. energy: 0.319 local terms energy: -146.590003 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -37.674 flat angles C4'-P-C4' energy: -36.999 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -26.557 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -384.520802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.520802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.723925 (E_RNA) where: Base-Base interactions energy: -234.142 where: short stacking energy: -112.938 Base-Backbone interact. energy: -0.092 local terms energy: -150.489767 where: bonds (distance) C4'-P energy: -33.157 bonds (distance) P-C4' energy: -32.789 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -31.297 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -371.726805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.726805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.988035 (E_RNA) where: Base-Base interactions energy: -233.116 where: short stacking energy: -104.592 Base-Backbone interact. energy: -1.141 local terms energy: -137.731410 where: bonds (distance) C4'-P energy: -32.158 bonds (distance) P-C4' energy: -32.016 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -21.611 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: 8, replica: 7 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -371.025981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.025981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.054023 (E_RNA) where: Base-Base interactions energy: -227.781 where: short stacking energy: -121.495 Base-Backbone interact. energy: -0.566 local terms energy: -142.707051 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -29.430 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -34.272 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -336.499574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.499574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.617557 (E_RNA) where: Base-Base interactions energy: -209.224 where: short stacking energy: -101.169 Base-Backbone interact. energy: -1.890 local terms energy: -125.503270 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -31.099 flat angles C4'-P-C4' energy: -26.285 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -25.909 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: 10, replica: 9 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -335.319934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.319934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.362309 (E_RNA) where: Base-Base interactions energy: -220.470 where: short stacking energy: -110.564 Base-Backbone interact. energy: -0.526 local terms energy: -114.366414 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -21.373 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -16.220 tors. eta vs tors. theta energy: -26.383 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -498.681127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.681127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.698792 (E_RNA) where: Base-Base interactions energy: -340.132 where: short stacking energy: -152.589 Base-Backbone interact. energy: -1.468 local terms energy: -157.098452 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -38.244 flat angles C4'-P-C4' energy: -36.015 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -34.352 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -533.338345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.338345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.450570 (E_RNA) where: Base-Base interactions energy: -365.954 where: short stacking energy: -149.044 Base-Backbone interact. energy: -0.848 local terms energy: -166.648620 where: bonds (distance) C4'-P energy: -35.119 bonds (distance) P-C4' energy: -33.353 flat angles C4'-P-C4' energy: -34.561 flat angles P-C4'-P energy: -26.462 tors. eta vs tors. theta energy: -37.154 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: 51 Temperature: 1.000000 Total energy: -450.483138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.483138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.810135 (E_RNA) where: Base-Base interactions energy: -281.602 where: short stacking energy: -141.264 Base-Backbone interact. energy: 0.124 local terms energy: -169.332426 where: bonds (distance) C4'-P energy: -38.529 bonds (distance) P-C4' energy: -38.829 flat angles C4'-P-C4' energy: -26.126 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -41.596 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: 5 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -427.132827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.132827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.253283 (E_RNA) where: Base-Base interactions energy: -279.347 where: short stacking energy: -124.944 Base-Backbone interact. energy: -0.061 local terms energy: -147.845913 where: bonds (distance) C4'-P energy: -29.933 bonds (distance) P-C4' energy: -36.848 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -29.678 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -428.657327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.657327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.935403 (E_RNA) where: Base-Base interactions energy: -274.244 where: short stacking energy: -122.862 Base-Backbone interact. energy: -0.116 local terms energy: -154.574729 where: bonds (distance) C4'-P energy: -28.662 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -37.647 flat angles P-C4'-P energy: -25.976 tors. eta vs tors. theta energy: -34.389 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -392.798012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.798012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.894969 (E_RNA) where: Base-Base interactions energy: -235.559 where: short stacking energy: -113.749 Base-Backbone interact. energy: -0.931 local terms energy: -156.404486 where: bonds (distance) C4'-P energy: -31.957 bonds (distance) P-C4' energy: -31.484 flat angles C4'-P-C4' energy: -38.886 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -31.699 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -356.213166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.213166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.219700 (E_RNA) where: Base-Base interactions energy: -228.491 where: short stacking energy: -106.609 Base-Backbone interact. energy: -0.287 local terms energy: -127.441832 where: bonds (distance) C4'-P energy: -30.015 bonds (distance) P-C4' energy: -32.764 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -11.379 tors. eta vs tors. theta energy: -22.593 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -353.930822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.930822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.625316 (E_RNA) where: Base-Base interactions energy: -211.454 where: short stacking energy: -107.927 Base-Backbone interact. energy: 0.532 local terms energy: -143.703709 where: bonds (distance) C4'-P energy: -29.866 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -35.127 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -26.820 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: 9, replica: 7 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -347.471102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.471102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.860695 (E_RNA) where: Base-Base interactions energy: -227.911 where: short stacking energy: -97.464 Base-Backbone interact. energy: 0.553 local terms energy: -120.503431 where: bonds (distance) C4'-P energy: -29.942 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -17.398 tors. eta vs tors. theta energy: -20.063 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -340.567599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.567599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.704780 (E_RNA) where: Base-Base interactions energy: -215.436 where: short stacking energy: -109.507 Base-Backbone interact. energy: -0.049 local terms energy: -125.219539 where: bonds (distance) C4'-P energy: -32.957 bonds (distance) P-C4' energy: -21.396 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -16.865 tors. eta vs tors. theta energy: -21.685 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: 1, replica: 2 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -527.649671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.649671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.704072 (E_RNA) where: Base-Base interactions energy: -362.728 where: short stacking energy: -146.795 Base-Backbone interact. energy: -0.492 local terms energy: -164.483757 where: bonds (distance) C4'-P energy: -34.789 bonds (distance) P-C4' energy: -36.069 flat angles C4'-P-C4' energy: -36.865 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -37.844 Dist. restrs. and SS energy: 0.054 (S_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: 52 Temperature: 0.950000 Total energy: -484.421075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.421075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.489197 (E_RNA) where: Base-Base interactions energy: -320.583 where: short stacking energy: -131.649 Base-Backbone interact. energy: -0.355 local terms energy: -163.551577 where: bonds (distance) C4'-P energy: -34.718 bonds (distance) P-C4' energy: -36.294 flat angles C4'-P-C4' energy: -36.390 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -35.303 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: 10 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -447.827822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.827822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.889274 (E_RNA) where: Base-Base interactions energy: -285.909 where: short stacking energy: -131.314 Base-Backbone interact. energy: 0.966 local terms energy: -162.946816 where: bonds (distance) C4'-P energy: -38.817 bonds (distance) P-C4' energy: -32.789 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -36.483 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -438.929311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.929311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.011870 (E_RNA) where: Base-Base interactions energy: -288.929 where: short stacking energy: -129.982 Base-Backbone interact. energy: -0.865 local terms energy: -149.217758 where: bonds (distance) C4'-P energy: -29.192 bonds (distance) P-C4' energy: -35.643 flat angles C4'-P-C4' energy: -36.233 flat angles P-C4'-P energy: -14.885 tors. eta vs tors. theta energy: -33.264 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -427.496714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.496714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.173783 (E_RNA) where: Base-Base interactions energy: -287.458 where: short stacking energy: -122.997 Base-Backbone interact. energy: 0.762 local terms energy: -141.478256 where: bonds (distance) C4'-P energy: -21.214 bonds (distance) P-C4' energy: -32.628 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -26.681 tors. eta vs tors. theta energy: -32.045 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -372.389234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.389234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.439356 (E_RNA) where: Base-Base interactions energy: -243.650 where: short stacking energy: -103.588 Base-Backbone interact. energy: 0.044 local terms energy: -128.832915 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -32.067 flat angles C4'-P-C4' energy: -34.779 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -16.232 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: 7, replica: 8 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -363.646514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.646514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.888502 (E_RNA) where: Base-Base interactions energy: -227.780 where: short stacking energy: -97.672 Base-Backbone interact. energy: 0.407 local terms energy: -136.515859 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -26.664 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -357.687701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.687701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.752184 (E_RNA) where: Base-Base interactions energy: -226.297 where: short stacking energy: -105.123 Base-Backbone interact. energy: -0.333 local terms energy: -131.122057 where: bonds (distance) C4'-P energy: -33.454 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -26.656 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -24.368 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -344.822566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.822566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.920049 (E_RNA) where: Base-Base interactions energy: -213.600 where: short stacking energy: -104.724 Base-Backbone interact. energy: -0.635 local terms energy: -130.685365 where: bonds (distance) C4'-P energy: -29.779 bonds (distance) P-C4' energy: -32.420 flat angles C4'-P-C4' energy: -27.708 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -23.914 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: 10, replica: 7 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -328.711926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.711926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.818485 (E_RNA) where: Base-Base interactions energy: -207.433 where: short stacking energy: -90.975 Base-Backbone interact. energy: -0.126 local terms energy: -121.259658 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -31.532 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -18.689 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: 1, replica: 2 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -553.468195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.468195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.709414 (E_RNA) where: Base-Base interactions energy: -382.465 where: short stacking energy: -158.901 Base-Backbone interact. energy: -0.765 local terms energy: -170.479270 where: bonds (distance) C4'-P energy: -29.374 bonds (distance) P-C4' energy: -37.678 flat angles C4'-P-C4' energy: -37.897 flat angles P-C4'-P energy: -26.653 tors. eta vs tors. theta energy: -38.878 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -504.416833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.416833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.501367 (E_RNA) where: Base-Base interactions energy: -331.601 where: short stacking energy: -152.696 Base-Backbone interact. energy: -0.512 local terms energy: -172.388718 where: bonds (distance) C4'-P energy: -35.986 bonds (distance) P-C4' energy: -35.087 flat angles C4'-P-C4' energy: -39.462 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -42.807 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: 53 Temperature: 1.000000 Total energy: -447.702404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.702404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.793409 (E_RNA) where: Base-Base interactions energy: -286.579 where: short stacking energy: -141.901 Base-Backbone interact. energy: 1.313 local terms energy: -162.527814 where: bonds (distance) C4'-P energy: -33.668 bonds (distance) P-C4' energy: -32.841 flat angles C4'-P-C4' energy: -37.736 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -37.703 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -422.610923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.610923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.711578 (E_RNA) where: Base-Base interactions energy: -269.793 where: short stacking energy: -122.725 Base-Backbone interact. energy: -0.624 local terms energy: -152.295094 where: bonds (distance) C4'-P energy: -34.182 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -34.139 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -29.952 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: 5, replica: 3 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -372.141738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.141738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.371563 (E_RNA) where: Base-Base interactions energy: -229.013 where: short stacking energy: -110.777 Base-Backbone interact. energy: -0.864 local terms energy: -142.494162 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -29.744 flat angles C4'-P-C4' energy: -39.832 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -23.258 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: 6, replica: 8 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -377.523613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.523613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.783810 (E_RNA) where: Base-Base interactions energy: -242.573 where: short stacking energy: -124.287 Base-Backbone interact. energy: -0.092 local terms energy: -135.119164 where: bonds (distance) C4'-P energy: -29.250 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -34.154 flat angles P-C4'-P energy: -14.644 tors. eta vs tors. theta energy: -28.378 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -357.636021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.636021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.956938 (E_RNA) where: Base-Base interactions energy: -220.493 where: short stacking energy: -103.899 Base-Backbone interact. energy: -0.303 local terms energy: -137.160824 where: bonds (distance) C4'-P energy: -34.921 bonds (distance) P-C4' energy: -31.901 flat angles C4'-P-C4' energy: -26.144 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -26.067 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -339.871816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.871816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.066926 (E_RNA) where: Base-Base interactions energy: -218.686 where: short stacking energy: -105.592 Base-Backbone interact. energy: -0.154 local terms energy: -121.226212 where: bonds (distance) C4'-P energy: -27.625 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -20.926 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: 9, replica: 9 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -357.084376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.084376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.159350 (E_RNA) where: Base-Base interactions energy: -231.917 where: short stacking energy: -118.336 Base-Backbone interact. energy: 1.335 local terms energy: -126.577325 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -32.043 flat angles C4'-P-C4' energy: -33.530 flat angles P-C4'-P energy: -10.859 tors. eta vs tors. theta energy: -27.534 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: 10, replica: 7 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -336.203697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.203697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.262306 (E_RNA) where: Base-Base interactions energy: -206.641 where: short stacking energy: -94.347 Base-Backbone interact. energy: -0.198 local terms energy: -129.423780 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: -23.675 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -556.728852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.728852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.784669 (E_RNA) where: Base-Base interactions energy: -389.002 where: short stacking energy: -153.855 Base-Backbone interact. energy: -0.772 local terms energy: -167.010133 where: bonds (distance) C4'-P energy: -31.870 bonds (distance) P-C4' energy: -34.805 flat angles C4'-P-C4' energy: -33.020 flat angles P-C4'-P energy: -28.227 tors. eta vs tors. theta energy: -39.088 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -491.264094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.264094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.367781 (E_RNA) where: Base-Base interactions energy: -331.939 where: short stacking energy: -142.797 Base-Backbone interact. energy: 1.944 local terms energy: -161.372700 where: bonds (distance) C4'-P energy: -31.626 bonds (distance) P-C4' energy: -34.804 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -42.077 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -448.939370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.939370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.323990 (E_RNA) where: Base-Base interactions energy: -294.063 where: short stacking energy: -148.283 Base-Backbone interact. energy: -0.575 local terms energy: -154.686330 where: bonds (distance) C4'-P energy: -31.626 bonds (distance) P-C4' energy: -35.076 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -38.990 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -444.115451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.115451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.300173 (E_RNA) where: Base-Base interactions energy: -292.269 where: short stacking energy: -140.798 Base-Backbone interact. energy: -0.119 local terms energy: -151.912686 where: bonds (distance) C4'-P energy: -30.161 bonds (distance) P-C4' energy: -35.496 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -36.196 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: 8 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -374.948684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.948684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.115820 (E_RNA) where: Base-Base interactions energy: -235.370 where: short stacking energy: -121.396 Base-Backbone interact. energy: -0.097 local terms energy: -139.648691 where: bonds (distance) C4'-P energy: -32.550 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -29.156 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -364.261116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.261116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.387407 (E_RNA) where: Base-Base interactions energy: -228.528 where: short stacking energy: -105.910 Base-Backbone interact. energy: -0.201 local terms energy: -135.658769 where: bonds (distance) C4'-P energy: -26.361 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -38.423 flat angles P-C4'-P energy: -25.071 tors. eta vs tors. theta energy: -22.026 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: 7, replica: 4 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -355.809869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.809869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.038436 (E_RNA) where: Base-Base interactions energy: -217.477 where: short stacking energy: -104.130 Base-Backbone interact. energy: -0.221 local terms energy: -138.340708 where: bonds (distance) C4'-P energy: -30.769 bonds (distance) P-C4' energy: -33.711 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -23.239 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: 54 Temperature: 1.250000 Total energy: -344.126302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.126302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.956575 (E_RNA) where: Base-Base interactions energy: -207.383 where: short stacking energy: -87.608 Base-Backbone interact. energy: -0.355 local terms energy: -137.218294 where: bonds (distance) C4'-P energy: -36.217 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -22.715 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: 9 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -334.435291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.435291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.755425 (E_RNA) where: Base-Base interactions energy: -211.424 where: short stacking energy: -96.709 Base-Backbone interact. energy: -0.332 local terms energy: -123.000141 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -32.490 flat angles C4'-P-C4' energy: -27.799 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -16.218 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: 10, replica: 7 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -321.653138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.653138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.041695 (E_RNA) where: Base-Base interactions energy: -202.011 where: short stacking energy: -93.725 Base-Backbone interact. energy: -0.694 local terms energy: -119.336973 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -27.562 flat angles C4'-P-C4' energy: -23.426 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -19.405 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -564.242868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.242868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.305709 (E_RNA) where: Base-Base interactions energy: -385.687 where: short stacking energy: -162.177 Base-Backbone interact. energy: -0.589 local terms energy: -178.029304 where: bonds (distance) C4'-P energy: -39.033 bonds (distance) P-C4' energy: -32.257 flat angles C4'-P-C4' energy: -34.690 flat angles P-C4'-P energy: -26.881 tors. eta vs tors. theta energy: -45.168 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: 6 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -496.223279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.223279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.382184 (E_RNA) where: Base-Base interactions energy: -327.524 where: short stacking energy: -141.451 Base-Backbone interact. energy: -0.202 local terms energy: -168.655815 where: bonds (distance) C4'-P energy: -34.781 bonds (distance) P-C4' energy: -29.936 flat angles C4'-P-C4' energy: -40.019 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -39.524 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -450.413307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.413307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.430359 (E_RNA) where: Base-Base interactions energy: -294.172 where: short stacking energy: -140.301 Base-Backbone interact. energy: -0.368 local terms energy: -155.890766 where: bonds (distance) C4'-P energy: -26.957 bonds (distance) P-C4' energy: -34.668 flat angles C4'-P-C4' energy: -33.355 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -36.223 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -446.981624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.981624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.204448 (E_RNA) where: Base-Base interactions energy: -278.841 where: short stacking energy: -133.565 Base-Backbone interact. energy: -0.240 local terms energy: -168.124138 where: bonds (distance) C4'-P energy: -31.812 bonds (distance) P-C4' energy: -32.818 flat angles C4'-P-C4' energy: -38.189 flat angles P-C4'-P energy: -27.180 tors. eta vs tors. theta energy: -38.123 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -379.424806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.424806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.756415 (E_RNA) where: Base-Base interactions energy: -241.508 where: short stacking energy: -113.290 Base-Backbone interact. energy: -0.227 local terms energy: -138.021218 where: bonds (distance) C4'-P energy: -24.477 bonds (distance) P-C4' energy: -31.982 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -31.277 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -387.208232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.208232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.543275 (E_RNA) where: Base-Base interactions energy: -253.770 where: short stacking energy: -118.137 Base-Backbone interact. energy: 0.049 local terms energy: -133.821923 where: bonds (distance) C4'-P energy: -31.291 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -35.569 flat angles P-C4'-P energy: -14.195 tors. eta vs tors. theta energy: -29.563 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -348.627263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.627263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.971115 (E_RNA) where: Base-Base interactions energy: -203.304 where: short stacking energy: -89.234 Base-Backbone interact. energy: -0.255 local terms energy: -145.412062 where: bonds (distance) C4'-P energy: -29.616 bonds (distance) P-C4' energy: -31.889 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -26.122 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: 1 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -349.721200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.721200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.330902 (E_RNA) where: Base-Base interactions energy: -222.485 where: short stacking energy: -103.082 Base-Backbone interact. energy: 0.654 local terms energy: -128.499715 where: bonds (distance) C4'-P energy: -23.906 bonds (distance) P-C4' energy: -36.459 flat angles C4'-P-C4' energy: -25.545 flat angles P-C4'-P energy: -25.990 tors. eta vs tors. theta energy: -16.599 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -329.654201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.654201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.847011 (E_RNA) where: Base-Base interactions energy: -205.162 where: short stacking energy: -89.895 Base-Backbone interact. energy: 0.023 local terms energy: -124.707659 where: bonds (distance) C4'-P energy: -32.803 bonds (distance) P-C4' energy: -35.455 flat angles C4'-P-C4' energy: -20.473 flat angles P-C4'-P energy: -15.052 tors. eta vs tors. theta energy: -20.924 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: 10, replica: 7 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -328.014601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.014601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.187227 (E_RNA) where: Base-Base interactions energy: -207.564 where: short stacking energy: -83.490 Base-Backbone interact. energy: -0.177 local terms energy: -120.446483 where: bonds (distance) C4'-P energy: -31.125 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -27.261 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -12.070 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -547.109509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.109509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.159431 (E_RNA) where: Base-Base interactions energy: -383.225 where: short stacking energy: -164.385 Base-Backbone interact. energy: -0.647 local terms energy: -163.287623 where: bonds (distance) C4'-P energy: -33.535 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -27.788 tors. eta vs tors. theta energy: -40.399 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: 6 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -506.778118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.778118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.819259 (E_RNA) where: Base-Base interactions energy: -336.795 where: short stacking energy: -162.245 Base-Backbone interact. energy: 0.998 local terms energy: -171.022939 where: bonds (distance) C4'-P energy: -37.591 bonds (distance) P-C4' energy: -21.935 flat angles C4'-P-C4' energy: -36.824 flat angles P-C4'-P energy: -29.368 tors. eta vs tors. theta energy: -45.304 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -456.659797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.659797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.028787 (E_RNA) where: Base-Base interactions energy: -292.083 where: short stacking energy: -142.468 Base-Backbone interact. energy: -0.289 local terms energy: -164.656309 where: bonds (distance) C4'-P energy: -30.632 bonds (distance) P-C4' energy: -33.755 flat angles C4'-P-C4' energy: -36.349 flat angles P-C4'-P energy: -28.212 tors. eta vs tors. theta energy: -35.709 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -431.821007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.821007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.874470 (E_RNA) where: Base-Base interactions energy: -277.812 where: short stacking energy: -126.849 Base-Backbone interact. energy: -0.143 local terms energy: -153.919599 where: bonds (distance) C4'-P energy: -31.049 bonds (distance) P-C4' energy: -33.260 flat angles C4'-P-C4' energy: -33.889 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -33.790 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -378.948982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.948982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.276106 (E_RNA) where: Base-Base interactions energy: -256.776 where: short stacking energy: -111.971 Base-Backbone interact. energy: -0.626 local terms energy: -121.873936 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -22.369 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -21.350 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: 8 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -379.976476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.976476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.125246 (E_RNA) where: Base-Base interactions energy: -243.402 where: short stacking energy: -116.975 Base-Backbone interact. energy: -0.313 local terms energy: -136.409877 where: bonds (distance) C4'-P energy: -30.063 bonds (distance) P-C4' energy: -36.567 flat angles C4'-P-C4' energy: -22.990 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -25.471 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -355.995786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.995786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.310241 (E_RNA) where: Base-Base interactions energy: -213.120 where: short stacking energy: -87.693 Base-Backbone interact. energy: -0.365 local terms energy: -142.825723 where: bonds (distance) C4'-P energy: -38.627 bonds (distance) P-C4' energy: -31.116 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -15.919 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -348.102086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.102086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.221437 (E_RNA) where: Base-Base interactions energy: -210.384 where: short stacking energy: -108.570 Base-Backbone interact. energy: 0.676 local terms energy: -138.513703 where: bonds (distance) C4'-P energy: -32.844 bonds (distance) P-C4' energy: -27.936 flat angles C4'-P-C4' energy: -35.951 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -23.457 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: 9, replica: 7 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -349.086554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.086554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.246788 (E_RNA) where: Base-Base interactions energy: -210.161 where: short stacking energy: -95.425 Base-Backbone interact. energy: 0.046 local terms energy: -139.131416 where: bonds (distance) C4'-P energy: -37.352 bonds (distance) P-C4' energy: -34.161 flat angles C4'-P-C4' energy: -34.740 flat angles P-C4'-P energy: -11.090 tors. eta vs tors. theta energy: -21.788 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: 10, replica: 9 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -326.632884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.632884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.979323 (E_RNA) where: Base-Base interactions energy: -211.082 where: short stacking energy: -98.473 Base-Backbone interact. energy: -0.245 local terms energy: -115.653109 where: bonds (distance) C4'-P energy: -11.783 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -14.765 tors. eta vs tors. theta energy: -29.568 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -532.329207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.329207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.556919 (E_RNA) where: Base-Base interactions energy: -373.365 where: short stacking energy: -156.172 Base-Backbone interact. energy: 2.875 local terms energy: -162.067050 where: bonds (distance) C4'-P energy: -36.122 bonds (distance) P-C4' energy: -33.499 flat angles C4'-P-C4' energy: -39.835 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -31.158 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -500.473590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.473590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.551796 (E_RNA) where: Base-Base interactions energy: -332.780 where: short stacking energy: -156.169 Base-Backbone interact. energy: -0.082 local terms energy: -167.689668 where: bonds (distance) C4'-P energy: -28.952 bonds (distance) P-C4' energy: -31.918 flat angles C4'-P-C4' energy: -34.945 flat angles P-C4'-P energy: -27.607 tors. eta vs tors. theta energy: -44.268 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -445.290318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.290318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.303747 (E_RNA) where: Base-Base interactions energy: -294.628 where: short stacking energy: -124.840 Base-Backbone interact. energy: 2.840 local terms energy: -153.515930 where: bonds (distance) C4'-P energy: -35.567 bonds (distance) P-C4' energy: -31.593 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -33.056 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -453.341929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.341929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.414431 (E_RNA) where: Base-Base interactions energy: -289.058 where: short stacking energy: -144.289 Base-Backbone interact. energy: 0.050 local terms energy: -164.406732 where: bonds (distance) C4'-P energy: -29.714 bonds (distance) P-C4' energy: -37.661 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -41.834 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -388.484536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.484536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.897493 (E_RNA) where: Base-Base interactions energy: -245.487 where: short stacking energy: -130.077 Base-Backbone interact. energy: -0.530 local terms energy: -142.880553 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -37.393 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -32.209 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -422.060365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.060365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.277978 (E_RNA) where: Base-Base interactions energy: -282.380 where: short stacking energy: -126.317 Base-Backbone interact. energy: 0.157 local terms energy: -140.054861 where: bonds (distance) C4'-P energy: -33.473 bonds (distance) P-C4' energy: -30.421 flat angles C4'-P-C4' energy: -34.077 flat angles P-C4'-P energy: -16.934 tors. eta vs tors. theta energy: -25.150 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -359.682133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.682133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.703227 (E_RNA) where: Base-Base interactions energy: -232.167 where: short stacking energy: -108.183 Base-Backbone interact. energy: 0.548 local terms energy: -128.083812 where: bonds (distance) C4'-P energy: -29.463 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -36.183 flat angles P-C4'-P energy: -12.633 tors. eta vs tors. theta energy: -22.598 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -343.878252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.878252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.891969 (E_RNA) where: Base-Base interactions energy: -209.534 where: short stacking energy: -102.845 Base-Backbone interact. energy: -0.961 local terms energy: -133.396671 where: bonds (distance) C4'-P energy: -26.509 bonds (distance) P-C4' energy: -35.049 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -25.877 tors. eta vs tors. theta energy: -15.929 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: 9, replica: 1 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -346.462548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.462548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.982058 (E_RNA) where: Base-Base interactions energy: -218.230 where: short stacking energy: -99.273 Base-Backbone interact. energy: -0.369 local terms energy: -129.382089 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -24.677 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -319.057123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.057123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.533666 (E_RNA) where: Base-Base interactions energy: -186.631 where: short stacking energy: -85.932 Base-Backbone interact. energy: 0.537 local terms energy: -133.440146 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -36.628 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -13.936 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -517.789521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.789521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.198951 (E_RNA) where: Base-Base interactions energy: -350.987 where: short stacking energy: -156.671 Base-Backbone interact. energy: -0.413 local terms energy: -166.799492 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -33.788 flat angles C4'-P-C4' energy: -35.351 flat angles P-C4'-P energy: -27.611 tors. eta vs tors. theta energy: -45.687 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: 2 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -515.838272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.838272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.075472 (E_RNA) where: Base-Base interactions energy: -357.508 where: short stacking energy: -152.986 Base-Backbone interact. energy: 3.335 local terms energy: -161.902760 where: bonds (distance) C4'-P energy: -31.468 bonds (distance) P-C4' energy: -36.276 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -37.594 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -448.799290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.799290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.048593 (E_RNA) where: Base-Base interactions energy: -286.346 where: short stacking energy: -124.030 Base-Backbone interact. energy: -0.752 local terms energy: -161.950158 where: bonds (distance) C4'-P energy: -35.767 bonds (distance) P-C4' energy: -36.889 flat angles C4'-P-C4' energy: -34.090 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -29.785 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -415.614857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.614857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.771560 (E_RNA) where: Base-Base interactions energy: -276.848 where: short stacking energy: -126.774 Base-Backbone interact. energy: -0.291 local terms energy: -138.632109 where: bonds (distance) C4'-P energy: -31.688 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -34.918 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -26.408 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -447.166872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.166872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.523440 (E_RNA) where: Base-Base interactions energy: -294.723 where: short stacking energy: -126.737 Base-Backbone interact. energy: -0.706 local terms energy: -152.094079 where: bonds (distance) C4'-P energy: -35.092 bonds (distance) P-C4' energy: -30.148 flat angles C4'-P-C4' energy: -34.350 flat angles P-C4'-P energy: -14.471 tors. eta vs tors. theta energy: -38.034 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: 3 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -377.869720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.869720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.983998 (E_RNA) where: Base-Base interactions energy: -227.563 where: short stacking energy: -99.368 Base-Backbone interact. energy: -0.110 local terms energy: -150.311009 where: bonds (distance) C4'-P energy: -34.860 bonds (distance) P-C4' energy: -35.514 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -30.365 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -364.736616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.736616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.762912 (E_RNA) where: Base-Base interactions energy: -231.524 where: short stacking energy: -103.603 Base-Backbone interact. energy: -0.354 local terms energy: -132.885108 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -25.200 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -354.164674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.164674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.371757 (E_RNA) where: Base-Base interactions energy: -219.144 where: short stacking energy: -100.640 Base-Backbone interact. energy: 0.373 local terms energy: -135.600918 where: bonds (distance) C4'-P energy: -30.516 bonds (distance) P-C4' energy: -34.126 flat angles C4'-P-C4' energy: -26.846 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -24.388 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: 9, replica: 9 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -331.595326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.595326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.634594 (E_RNA) where: Base-Base interactions energy: -224.430 where: short stacking energy: -95.044 Base-Backbone interact. energy: -0.454 local terms energy: -106.750723 where: bonds (distance) C4'-P energy: -16.816 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -26.665 flat angles P-C4'-P energy: -11.200 tors. eta vs tors. theta energy: -24.399 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: 10, replica: 1 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -331.451793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.451793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.606588 (E_RNA) where: Base-Base interactions energy: -209.885 where: short stacking energy: -94.688 Base-Backbone interact. energy: -0.196 local terms energy: -121.525857 where: bonds (distance) C4'-P energy: -30.889 bonds (distance) P-C4' energy: -34.591 flat angles C4'-P-C4' energy: -21.292 flat angles P-C4'-P energy: -13.693 tors. eta vs tors. theta energy: -21.061 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: 1, replica: 6 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -547.795374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.795374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.866936 (E_RNA) where: Base-Base interactions energy: -370.976 where: short stacking energy: -167.030 Base-Backbone interact. energy: -0.378 local terms energy: -176.512628 where: bonds (distance) C4'-P energy: -27.504 bonds (distance) P-C4' energy: -35.811 flat angles C4'-P-C4' energy: -37.414 flat angles P-C4'-P energy: -29.059 tors. eta vs tors. theta energy: -46.725 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -538.370963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.370963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.427950 (E_RNA) where: Base-Base interactions energy: -361.537 where: short stacking energy: -148.685 Base-Backbone interact. energy: -0.707 local terms energy: -176.184735 where: bonds (distance) C4'-P energy: -34.928 bonds (distance) P-C4' energy: -33.559 flat angles C4'-P-C4' energy: -37.708 flat angles P-C4'-P energy: -29.128 tors. eta vs tors. theta energy: -40.863 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -462.081641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.081641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.437405 (E_RNA) where: Base-Base interactions energy: -307.117 where: short stacking energy: -128.467 Base-Backbone interact. energy: 1.448 local terms energy: -156.767949 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -31.037 flat angles C4'-P-C4' energy: -33.885 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -40.891 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -450.440881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.440881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.443095 (E_RNA) where: Base-Base interactions energy: -300.454 where: short stacking energy: -132.250 Base-Backbone interact. energy: -0.459 local terms energy: -149.530119 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -31.919 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -37.760 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -413.403212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.403212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.408675 (E_RNA) where: Base-Base interactions energy: -265.857 where: short stacking energy: -114.268 Base-Backbone interact. energy: -0.346 local terms energy: -147.205533 where: bonds (distance) C4'-P energy: -22.437 bonds (distance) P-C4' energy: -37.376 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -27.277 tors. eta vs tors. theta energy: -28.195 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -386.443189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.443189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.464259 (E_RNA) where: Base-Base interactions energy: -243.977 where: short stacking energy: -117.077 Base-Backbone interact. energy: -0.196 local terms energy: -142.291109 where: bonds (distance) C4'-P energy: -28.319 bonds (distance) P-C4' energy: -31.543 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -33.400 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -364.094189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.094189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.485009 (E_RNA) where: Base-Base interactions energy: -223.796 where: short stacking energy: -104.257 Base-Backbone interact. energy: -0.741 local terms energy: -139.948259 where: bonds (distance) C4'-P energy: -28.910 bonds (distance) P-C4' energy: -37.017 flat angles C4'-P-C4' energy: -24.230 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -26.203 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -354.103648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.103648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.272451 (E_RNA) where: Base-Base interactions energy: -220.157 where: short stacking energy: -112.019 Base-Backbone interact. energy: -0.147 local terms energy: -133.968993 where: bonds (distance) C4'-P energy: -24.237 bonds (distance) P-C4' energy: -35.386 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -15.024 tors. eta vs tors. theta energy: -30.144 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -327.727287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.727287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.939713 (E_RNA) where: Base-Base interactions energy: -192.085 where: short stacking energy: -83.515 Base-Backbone interact. energy: -1.320 local terms energy: -134.534576 where: bonds (distance) C4'-P energy: -29.726 bonds (distance) P-C4' energy: -34.647 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -13.355 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: 10, replica: 1 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -343.797775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.797775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.138515 (E_RNA) where: Base-Base interactions energy: -211.041 where: short stacking energy: -94.943 Base-Backbone interact. energy: -0.963 local terms energy: -132.134424 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -32.780 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -18.756 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: 1, replica: 6 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -544.156258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.156258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.235788 (E_RNA) where: Base-Base interactions energy: -361.493 where: short stacking energy: -165.636 Base-Backbone interact. energy: 1.466 local terms energy: -184.208859 where: bonds (distance) C4'-P energy: -36.127 bonds (distance) P-C4' energy: -34.893 flat angles C4'-P-C4' energy: -34.167 flat angles P-C4'-P energy: -29.302 tors. eta vs tors. theta energy: -49.720 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: 2, replica: 2 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -544.257235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.257235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.375148 (E_RNA) where: Base-Base interactions energy: -383.609 where: short stacking energy: -148.207 Base-Backbone interact. energy: 1.776 local terms energy: -162.541938 where: bonds (distance) C4'-P energy: -31.082 bonds (distance) P-C4' energy: -38.928 flat angles C4'-P-C4' energy: -34.666 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -36.306 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: 4 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -480.792334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.792334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.930654 (E_RNA) where: Base-Base interactions energy: -321.771 where: short stacking energy: -146.948 Base-Backbone interact. energy: -0.450 local terms energy: -158.709242 where: bonds (distance) C4'-P energy: -31.303 bonds (distance) P-C4' energy: -31.216 flat angles C4'-P-C4' energy: -36.768 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -37.730 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -458.332367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.332367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.444244 (E_RNA) where: Base-Base interactions energy: -294.477 where: short stacking energy: -122.531 Base-Backbone interact. energy: -0.418 local terms energy: -163.549570 where: bonds (distance) C4'-P energy: -30.614 bonds (distance) P-C4' energy: -36.510 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -27.859 tors. eta vs tors. theta energy: -36.749 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -405.697834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.697834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.697834 (E_RNA) where: Base-Base interactions energy: -260.113 where: short stacking energy: -123.288 Base-Backbone interact. energy: -0.811 local terms energy: -144.773245 where: bonds (distance) C4'-P energy: -32.887 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -27.617 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -35.595 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -387.737953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.737953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.904600 (E_RNA) where: Base-Base interactions energy: -240.853 where: short stacking energy: -121.867 Base-Backbone interact. energy: -0.305 local terms energy: -146.746261 where: bonds (distance) C4'-P energy: -29.626 bonds (distance) P-C4' energy: -31.104 flat angles C4'-P-C4' energy: -35.254 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -30.904 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: 7, replica: 7 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -361.946714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.946714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.094621 (E_RNA) where: Base-Base interactions energy: -222.645 where: short stacking energy: -106.174 Base-Backbone interact. energy: -0.238 local terms energy: -139.211080 where: bonds (distance) C4'-P energy: -30.918 bonds (distance) P-C4' energy: -35.079 flat angles C4'-P-C4' energy: -27.675 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -24.281 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: 8, replica: 9 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -356.757658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.757658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.885185 (E_RNA) where: Base-Base interactions energy: -230.227 where: short stacking energy: -109.406 Base-Backbone interact. energy: -0.640 local terms energy: -126.017760 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -23.044 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -25.410 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: 9, replica: 8 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -352.561250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.561250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.733178 (E_RNA) where: Base-Base interactions energy: -219.814 where: short stacking energy: -103.086 Base-Backbone interact. energy: -1.235 local terms energy: -131.684778 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -31.490 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -24.957 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: 10, replica: 1 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -336.293215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.293215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.747856 (E_RNA) where: Base-Base interactions energy: -217.686 where: short stacking energy: -95.571 Base-Backbone interact. energy: -0.540 local terms energy: -118.522448 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -10.052 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -553.897403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.897403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.999545 (E_RNA) where: Base-Base interactions energy: -369.062 where: short stacking energy: -154.970 Base-Backbone interact. energy: -0.010 local terms energy: -184.927647 where: bonds (distance) C4'-P energy: -34.879 bonds (distance) P-C4' energy: -37.367 flat angles C4'-P-C4' energy: -39.650 flat angles P-C4'-P energy: -28.903 tors. eta vs tors. theta energy: -44.128 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -550.371560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.371560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.407316 (E_RNA) where: Base-Base interactions energy: -383.271 where: short stacking energy: -154.912 Base-Backbone interact. energy: -0.097 local terms energy: -167.039315 where: bonds (distance) C4'-P energy: -31.536 bonds (distance) P-C4' energy: -36.133 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -45.433 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -489.366968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.366968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.423982 (E_RNA) where: Base-Base interactions energy: -325.522 where: short stacking energy: -144.796 Base-Backbone interact. energy: -0.793 local terms energy: -163.108864 where: bonds (distance) C4'-P energy: -33.149 bonds (distance) P-C4' energy: -33.853 flat angles C4'-P-C4' energy: -37.255 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -34.967 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -460.251063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.251063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.731834 (E_RNA) where: Base-Base interactions energy: -303.063 where: short stacking energy: -125.672 Base-Backbone interact. energy: -0.384 local terms energy: -157.284544 where: bonds (distance) C4'-P energy: -36.587 bonds (distance) P-C4' energy: -38.094 flat angles C4'-P-C4' energy: -36.323 flat angles P-C4'-P energy: -14.533 tors. eta vs tors. theta energy: -31.748 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -409.938685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.938685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.059876 (E_RNA) where: Base-Base interactions energy: -269.481 where: short stacking energy: -126.106 Base-Backbone interact. energy: -0.269 local terms energy: -140.310224 where: bonds (distance) C4'-P energy: -29.138 bonds (distance) P-C4' energy: -34.071 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -28.005 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -377.912616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.912616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.970337 (E_RNA) where: Base-Base interactions energy: -235.491 where: short stacking energy: -120.024 Base-Backbone interact. energy: -0.193 local terms energy: -142.286601 where: bonds (distance) C4'-P energy: -32.340 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -31.325 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -354.572957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.572957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.705299 (E_RNA) where: Base-Base interactions energy: -230.968 where: short stacking energy: -109.366 Base-Backbone interact. energy: -1.204 local terms energy: -122.533225 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -29.156 flat angles C4'-P-C4' energy: -27.557 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -18.427 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: 8, replica: 8 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -348.008704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.008704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.363548 (E_RNA) where: Base-Base interactions energy: -224.900 where: short stacking energy: -105.252 Base-Backbone interact. energy: -1.188 local terms energy: -122.275087 where: bonds (distance) C4'-P energy: -16.605 bonds (distance) P-C4' energy: -29.324 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -21.566 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -331.340068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.340068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.936450 (E_RNA) where: Base-Base interactions energy: -217.525 where: short stacking energy: -98.296 Base-Backbone interact. energy: 0.327 local terms energy: -114.738943 where: bonds (distance) C4'-P energy: -21.086 bonds (distance) P-C4' energy: -29.995 flat angles C4'-P-C4' energy: -27.338 flat angles P-C4'-P energy: -17.909 tors. eta vs tors. theta energy: -18.411 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: 10, replica: 1 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -326.818420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.818420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.342023 (E_RNA) where: Base-Base interactions energy: -207.653 where: short stacking energy: -87.089 Base-Backbone interact. energy: -0.848 local terms energy: -118.841118 where: bonds (distance) C4'-P energy: -30.532 bonds (distance) P-C4' energy: -30.939 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -13.301 tors. eta vs tors. theta energy: -15.509 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: 1, replica: 6 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -556.279871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.279871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.373803 (E_RNA) where: Base-Base interactions energy: -378.235 where: short stacking energy: -177.167 Base-Backbone interact. energy: -0.503 local terms energy: -177.635928 where: bonds (distance) C4'-P energy: -36.001 bonds (distance) P-C4' energy: -36.286 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -26.474 tors. eta vs tors. theta energy: -48.844 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -526.071294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.071294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.192269 (E_RNA) where: Base-Base interactions energy: -362.198 where: short stacking energy: -145.756 Base-Backbone interact. energy: 0.906 local terms energy: -164.899643 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -39.741 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -39.606 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -528.304098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.304098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.365605 (E_RNA) where: Base-Base interactions energy: -360.958 where: short stacking energy: -148.071 Base-Backbone interact. energy: -0.699 local terms energy: -166.708508 where: bonds (distance) C4'-P energy: -33.073 bonds (distance) P-C4' energy: -30.534 flat angles C4'-P-C4' energy: -37.696 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -44.457 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -454.054754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.054754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.308839 (E_RNA) where: Base-Base interactions energy: -303.512 where: short stacking energy: -133.827 Base-Backbone interact. energy: -0.291 local terms energy: -150.505416 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -29.758 flat angles C4'-P-C4' energy: -36.587 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: -40.411 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: 5 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -412.985240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.985240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.080491 (E_RNA) where: Base-Base interactions energy: -264.006 where: short stacking energy: -123.048 Base-Backbone interact. energy: -0.721 local terms energy: -148.353285 where: bonds (distance) C4'-P energy: -28.104 bonds (distance) P-C4' energy: -31.994 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -34.882 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -353.671828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.671828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.723104 (E_RNA) where: Base-Base interactions energy: -218.561 where: short stacking energy: -99.311 Base-Backbone interact. energy: 1.341 local terms energy: -136.503338 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -35.737 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -22.479 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -366.354216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.354216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.582565 (E_RNA) where: Base-Base interactions energy: -227.986 where: short stacking energy: -104.293 Base-Backbone interact. energy: -1.492 local terms energy: -137.104870 where: bonds (distance) C4'-P energy: -31.461 bonds (distance) P-C4' energy: -29.917 flat angles C4'-P-C4' energy: -35.486 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -17.769 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: 8, replica: 3 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -352.582482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.582482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.002356 (E_RNA) where: Base-Base interactions energy: -230.271 where: short stacking energy: -101.282 Base-Backbone interact. energy: -0.426 local terms energy: -122.304548 where: bonds (distance) C4'-P energy: -32.785 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -11.362 tors. eta vs tors. theta energy: -23.320 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -321.972095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.972095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.624154 (E_RNA) where: Base-Base interactions energy: -209.836 where: short stacking energy: -78.626 Base-Backbone interact. energy: 1.543 local terms energy: -116.331438 where: bonds (distance) C4'-P energy: -20.591 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -25.144 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -20.073 Dist. restrs. and SS energy: 2.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -331.304954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.304954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.492431 (E_RNA) where: Base-Base interactions energy: -212.223 where: short stacking energy: -101.424 Base-Backbone interact. energy: -1.363 local terms energy: -117.906420 where: bonds (distance) C4'-P energy: -27.507 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -19.881 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: 1, replica: 6 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -552.902148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.902148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.304427 (E_RNA) where: Base-Base interactions energy: -379.506 where: short stacking energy: -168.062 Base-Backbone interact. energy: -0.307 local terms energy: -173.491518 where: bonds (distance) C4'-P energy: -31.307 bonds (distance) P-C4' energy: -33.361 flat angles C4'-P-C4' energy: -35.662 flat angles P-C4'-P energy: -18.523 tors. eta vs tors. theta energy: -54.639 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: 4 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -531.854936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.854936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.092292 (E_RNA) where: Base-Base interactions energy: -354.007 where: short stacking energy: -163.894 Base-Backbone interact. energy: -0.553 local terms energy: -177.532428 where: bonds (distance) C4'-P energy: -36.439 bonds (distance) P-C4' energy: -39.208 flat angles C4'-P-C4' energy: -35.320 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -42.670 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: 3, replica: 2 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -505.099559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.099559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.214787 (E_RNA) where: Base-Base interactions energy: -348.088 where: short stacking energy: -143.370 Base-Backbone interact. energy: 0.047 local terms energy: -157.173666 where: bonds (distance) C4'-P energy: -28.815 bonds (distance) P-C4' energy: -35.382 flat angles C4'-P-C4' energy: -33.931 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -35.975 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -431.437009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.437009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.520980 (E_RNA) where: Base-Base interactions energy: -281.736 where: short stacking energy: -129.210 Base-Backbone interact. energy: -0.808 local terms energy: -148.976739 where: bonds (distance) C4'-P energy: -31.995 bonds (distance) P-C4' energy: -35.332 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -29.664 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -416.028620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.028620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.096504 (E_RNA) where: Base-Base interactions energy: -272.417 where: short stacking energy: -120.287 Base-Backbone interact. energy: 0.411 local terms energy: -144.089917 where: bonds (distance) C4'-P energy: -36.286 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -33.508 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -27.084 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: 6, replica: 8 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -368.464605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.464605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.578570 (E_RNA) where: Base-Base interactions energy: -232.508 where: short stacking energy: -120.255 Base-Backbone interact. energy: -0.305 local terms energy: -135.765823 where: bonds (distance) C4'-P energy: -19.382 bonds (distance) P-C4' energy: -31.026 flat angles C4'-P-C4' energy: -33.953 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -31.420 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -353.191801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.191801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.314731 (E_RNA) where: Base-Base interactions energy: -232.705 where: short stacking energy: -112.832 Base-Backbone interact. energy: -0.264 local terms energy: -120.345959 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -31.522 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -17.581 tors. eta vs tors. theta energy: -17.825 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: 8, replica: 1 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -352.598184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.598184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.788088 (E_RNA) where: Base-Base interactions energy: -222.142 where: short stacking energy: -100.717 Base-Backbone interact. energy: -0.531 local terms energy: -130.115103 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -35.262 flat angles C4'-P-C4' energy: -25.812 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -24.772 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: 9, replica: 3 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -354.041565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.041565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.152124 (E_RNA) where: Base-Base interactions energy: -229.568 where: short stacking energy: -109.054 Base-Backbone interact. energy: -0.836 local terms energy: -123.748202 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -21.839 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -33.321 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: 10, replica: 9 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -339.710833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.710833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.807400 (E_RNA) where: Base-Base interactions energy: -207.368 where: short stacking energy: -88.167 Base-Backbone interact. energy: -0.908 local terms energy: -131.532087 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -35.013 flat angles C4'-P-C4' energy: -33.611 flat angles P-C4'-P energy: -17.374 tors. eta vs tors. theta energy: -21.242 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: 1, replica: 6 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -536.043641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.043641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.263346 (E_RNA) where: Base-Base interactions energy: -367.417 where: short stacking energy: -158.451 Base-Backbone interact. energy: 0.165 local terms energy: -169.011396 where: bonds (distance) C4'-P energy: -29.724 bonds (distance) P-C4' energy: -36.092 flat angles C4'-P-C4' energy: -35.367 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -47.297 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -554.130052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.130052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.260798 (E_RNA) where: Base-Base interactions energy: -368.110 where: short stacking energy: -162.540 Base-Backbone interact. energy: -0.030 local terms energy: -186.120808 where: bonds (distance) C4'-P energy: -32.992 bonds (distance) P-C4' energy: -39.283 flat angles C4'-P-C4' energy: -40.948 flat angles P-C4'-P energy: -26.549 tors. eta vs tors. theta energy: -46.349 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: 2 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -524.853196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.853196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.031322 (E_RNA) where: Base-Base interactions energy: -361.237 where: short stacking energy: -153.926 Base-Backbone interact. energy: -1.825 local terms energy: -161.969385 where: bonds (distance) C4'-P energy: -31.303 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -37.722 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -41.320 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -432.539052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.539052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.652306 (E_RNA) where: Base-Base interactions energy: -281.201 where: short stacking energy: -123.090 Base-Backbone interact. energy: -0.663 local terms energy: -150.789107 where: bonds (distance) C4'-P energy: -32.168 bonds (distance) P-C4' energy: -30.913 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -31.010 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -406.430475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.430475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.668407 (E_RNA) where: Base-Base interactions energy: -259.236 where: short stacking energy: -130.556 Base-Backbone interact. energy: -0.948 local terms energy: -146.484420 where: bonds (distance) C4'-P energy: -28.142 bonds (distance) P-C4' energy: -31.186 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -24.801 tors. eta vs tors. theta energy: -32.002 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -397.145042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.145042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.290711 (E_RNA) where: Base-Base interactions energy: -258.107 where: short stacking energy: -111.839 Base-Backbone interact. energy: 1.592 local terms energy: -140.775554 where: bonds (distance) C4'-P energy: -31.743 bonds (distance) P-C4' energy: -35.669 flat angles C4'-P-C4' energy: -26.690 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -25.044 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -367.053469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.053469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.182738 (E_RNA) where: Base-Base interactions energy: -227.431 where: short stacking energy: -113.530 Base-Backbone interact. energy: 0.882 local terms energy: -140.633637 where: bonds (distance) C4'-P energy: -32.432 bonds (distance) P-C4' energy: -34.203 flat angles C4'-P-C4' energy: -21.320 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -32.661 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: 8, replica: 7 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -348.969662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.969662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.453511 (E_RNA) where: Base-Base interactions energy: -223.611 where: short stacking energy: -105.067 Base-Backbone interact. energy: -0.155 local terms energy: -130.687480 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -27.419 tors. eta vs tors. theta energy: -20.840 Dist. restrs. and SS energy: 5.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -331.269826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.269826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.433119 (E_RNA) where: Base-Base interactions energy: -214.549 where: short stacking energy: -95.611 Base-Backbone interact. energy: -0.189 local terms energy: -116.694903 where: bonds (distance) C4'-P energy: -30.379 bonds (distance) P-C4' energy: -20.183 flat angles C4'-P-C4' energy: -25.855 flat angles P-C4'-P energy: -16.907 tors. eta vs tors. theta energy: -23.371 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: 10, replica: 9 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -334.734134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.734134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.685180 (E_RNA) where: Base-Base interactions energy: -214.826 where: short stacking energy: -101.358 Base-Backbone interact. energy: 0.538 local terms energy: -121.397275 where: bonds (distance) C4'-P energy: -30.194 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -18.656 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -24.475 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -555.868250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.868250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.877891 (E_RNA) where: Base-Base interactions energy: -390.067 where: short stacking energy: -165.750 Base-Backbone interact. energy: 0.287 local terms energy: -166.097940 where: bonds (distance) C4'-P energy: -31.296 bonds (distance) P-C4' energy: -29.454 flat angles C4'-P-C4' energy: -34.475 flat angles P-C4'-P energy: -26.367 tors. eta vs tors. theta energy: -44.506 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -538.609432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.609432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.781717 (E_RNA) where: Base-Base interactions energy: -371.799 where: short stacking energy: -158.951 Base-Backbone interact. energy: -0.097 local terms energy: -166.886326 where: bonds (distance) C4'-P energy: -35.348 bonds (distance) P-C4' energy: -34.687 flat angles C4'-P-C4' energy: -37.341 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: -43.499 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: 65 Temperature: 1.000000 Total energy: -532.284811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.284811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.447289 (E_RNA) where: Base-Base interactions energy: -362.283 where: short stacking energy: -166.666 Base-Backbone interact. energy: -0.979 local terms energy: -169.184831 where: bonds (distance) C4'-P energy: -36.414 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -35.099 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -47.032 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -427.465189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.465189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.508457 (E_RNA) where: Base-Base interactions energy: -269.424 where: short stacking energy: -120.978 Base-Backbone interact. energy: -0.463 local terms energy: -157.621690 where: bonds (distance) C4'-P energy: -35.170 bonds (distance) P-C4' energy: -30.505 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -28.385 tors. eta vs tors. theta energy: -32.608 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: 5, replica: 8 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -410.042431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.042431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.150468 (E_RNA) where: Base-Base interactions energy: -260.874 where: short stacking energy: -115.368 Base-Backbone interact. energy: -0.412 local terms energy: -148.864029 where: bonds (distance) C4'-P energy: -32.821 bonds (distance) P-C4' energy: -30.746 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -33.317 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -360.337284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.337284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.737624 (E_RNA) where: Base-Base interactions energy: -220.782 where: short stacking energy: -94.098 Base-Backbone interact. energy: -0.330 local terms energy: -139.625479 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -34.202 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -26.059 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -372.167127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.167127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.339919 (E_RNA) where: Base-Base interactions energy: -223.125 where: short stacking energy: -106.905 Base-Backbone interact. energy: -0.553 local terms energy: -148.661841 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -34.468 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -28.282 tors. eta vs tors. theta energy: -29.669 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -357.237468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.237468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.627308 (E_RNA) where: Base-Base interactions energy: -226.863 where: short stacking energy: -102.415 Base-Backbone interact. energy: -0.025 local terms energy: -130.739367 where: bonds (distance) C4'-P energy: -28.729 bonds (distance) P-C4' energy: -29.265 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -14.996 tors. eta vs tors. theta energy: -26.620 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -345.636805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.636805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.760966 (E_RNA) where: Base-Base interactions energy: -222.521 where: short stacking energy: -94.923 Base-Backbone interact. energy: -0.976 local terms energy: -122.263727 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -24.929 flat angles C4'-P-C4' energy: -24.372 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -26.972 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: 10, replica: 9 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -316.529873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.529873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.752528 (E_RNA) where: Base-Base interactions energy: -198.279 where: short stacking energy: -96.330 Base-Backbone interact. energy: -0.248 local terms energy: -119.226030 where: bonds (distance) C4'-P energy: -26.896 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -10.984 tors. eta vs tors. theta energy: -22.211 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: 1, replica: 6 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -560.476627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.476627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.608084 (E_RNA) where: Base-Base interactions energy: -377.352 where: short stacking energy: -163.379 Base-Backbone interact. energy: -0.153 local terms energy: -183.103563 where: bonds (distance) C4'-P energy: -36.834 bonds (distance) P-C4' energy: -30.862 flat angles C4'-P-C4' energy: -43.297 flat angles P-C4'-P energy: -30.500 tors. eta vs tors. theta energy: -41.610 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -552.403206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.403206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.403206 (E_RNA) where: Base-Base interactions energy: -374.669 where: short stacking energy: -164.808 Base-Backbone interact. energy: -0.862 local terms energy: -176.872071 where: bonds (distance) C4'-P energy: -33.817 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -40.519 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -50.800 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -507.723718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.723718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.797670 (E_RNA) where: Base-Base interactions energy: -345.938 where: short stacking energy: -153.757 Base-Backbone interact. energy: 0.104 local terms energy: -161.962702 where: bonds (distance) C4'-P energy: -36.219 bonds (distance) P-C4' energy: -33.730 flat angles C4'-P-C4' energy: -26.875 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -43.990 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -429.067930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.067930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.361915 (E_RNA) where: Base-Base interactions energy: -274.430 where: short stacking energy: -132.121 Base-Backbone interact. energy: -0.196 local terms energy: -154.735976 where: bonds (distance) C4'-P energy: -28.650 bonds (distance) P-C4' energy: -33.295 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -29.950 tors. eta vs tors. theta energy: -33.224 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: 8 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -389.594385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.594385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.309743 (E_RNA) where: Base-Base interactions energy: -239.990 where: short stacking energy: -118.836 Base-Backbone interact. energy: -0.797 local terms energy: -149.522546 where: bonds (distance) C4'-P energy: -30.333 bonds (distance) P-C4' energy: -34.576 flat angles C4'-P-C4' energy: -34.173 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -29.897 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -390.788971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.788971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.977578 (E_RNA) where: Base-Base interactions energy: -244.535 where: short stacking energy: -115.088 Base-Backbone interact. energy: -0.275 local terms energy: -146.167184 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -36.522 flat angles C4'-P-C4' energy: -38.634 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -20.201 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: 7, replica: 7 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -365.083145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.083145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.229549 (E_RNA) where: Base-Base interactions energy: -234.815 where: short stacking energy: -109.687 Base-Backbone interact. energy: -0.365 local terms energy: -130.049270 where: bonds (distance) C4'-P energy: -28.000 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -26.564 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: 8, replica: 5 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -359.850103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.850103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.189013 (E_RNA) where: Base-Base interactions energy: -226.625 where: short stacking energy: -119.490 Base-Backbone interact. energy: -1.019 local terms energy: -132.545776 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -35.446 flat angles C4'-P-C4' energy: -25.865 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -23.370 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -351.543122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.543122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.721961 (E_RNA) where: Base-Base interactions energy: -230.620 where: short stacking energy: -95.701 Base-Backbone interact. energy: -0.308 local terms energy: -120.793993 where: bonds (distance) C4'-P energy: -20.200 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -26.231 flat angles P-C4'-P energy: -26.164 tors. eta vs tors. theta energy: -23.864 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: 10, replica: 9 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -333.044388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.044388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.204213 (E_RNA) where: Base-Base interactions energy: -217.705 where: short stacking energy: -101.843 Base-Backbone interact. energy: -0.168 local terms energy: -115.331275 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -20.249 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -21.600 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: 1, replica: 6 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -560.807007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.807007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.076870 (E_RNA) where: Base-Base interactions energy: -386.383 where: short stacking energy: -167.732 Base-Backbone interact. energy: -0.254 local terms energy: -174.439480 where: bonds (distance) C4'-P energy: -29.154 bonds (distance) P-C4' energy: -32.376 flat angles C4'-P-C4' energy: -39.242 flat angles P-C4'-P energy: -29.657 tors. eta vs tors. theta energy: -44.010 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: 2, replica: 4 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -542.084520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.084520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.229507 (E_RNA) where: Base-Base interactions energy: -359.077 where: short stacking energy: -159.663 Base-Backbone interact. energy: -1.113 local terms energy: -182.040238 where: bonds (distance) C4'-P energy: -33.076 bonds (distance) P-C4' energy: -33.570 flat angles C4'-P-C4' energy: -36.557 flat angles P-C4'-P energy: -27.370 tors. eta vs tors. theta energy: -51.467 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -515.923946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.923946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.103961 (E_RNA) where: Base-Base interactions energy: -349.655 where: short stacking energy: -152.342 Base-Backbone interact. energy: -0.818 local terms energy: -165.631667 where: bonds (distance) C4'-P energy: -29.408 bonds (distance) P-C4' energy: -33.907 flat angles C4'-P-C4' energy: -37.069 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -41.825 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -411.284748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.284748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.416358 (E_RNA) where: Base-Base interactions energy: -263.506 where: short stacking energy: -113.749 Base-Backbone interact. energy: 0.171 local terms energy: -148.081744 where: bonds (distance) C4'-P energy: -32.650 bonds (distance) P-C4' energy: -34.378 flat angles C4'-P-C4' energy: -33.391 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -26.547 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: 10 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -432.916140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.916140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.985530 (E_RNA) where: Base-Base interactions energy: -281.934 where: short stacking energy: -134.224 Base-Backbone interact. energy: -0.155 local terms energy: -150.895797 where: bonds (distance) C4'-P energy: -33.802 bonds (distance) P-C4' energy: -21.394 flat angles C4'-P-C4' energy: -41.060 flat angles P-C4'-P energy: -26.822 tors. eta vs tors. theta energy: -27.819 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: 6, replica: 1 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -369.640228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.640228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.787648 (E_RNA) where: Base-Base interactions energy: -222.263 where: short stacking energy: -106.108 Base-Backbone interact. energy: -0.398 local terms energy: -147.126628 where: bonds (distance) C4'-P energy: -36.702 bonds (distance) P-C4' energy: -32.579 flat angles C4'-P-C4' energy: -33.876 flat angles P-C4'-P energy: -17.915 tors. eta vs tors. theta energy: -26.055 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: 7, replica: 7 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -366.912146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.912146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.133769 (E_RNA) where: Base-Base interactions energy: -223.731 where: short stacking energy: -94.873 Base-Backbone interact. energy: -1.936 local terms energy: -141.466173 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -31.113 flat angles C4'-P-C4' energy: -37.110 flat angles P-C4'-P energy: -27.012 tors. eta vs tors. theta energy: -18.132 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: 8, replica: 3 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -350.063981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.063981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.051251 (E_RNA) where: Base-Base interactions energy: -213.280 where: short stacking energy: -114.072 Base-Backbone interact. energy: 0.258 local terms energy: -138.028594 where: bonds (distance) C4'-P energy: -29.064 bonds (distance) P-C4' energy: -30.765 flat angles C4'-P-C4' energy: -34.480 flat angles P-C4'-P energy: -18.120 tors. eta vs tors. theta energy: -25.600 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: 9, replica: 5 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -334.008382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.008382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.920060 (E_RNA) where: Base-Base interactions energy: -204.763 where: short stacking energy: -97.984 Base-Backbone interact. energy: 1.124 local terms energy: -132.281476 where: bonds (distance) C4'-P energy: -31.841 bonds (distance) P-C4' energy: -33.122 flat angles C4'-P-C4' energy: -32.942 flat angles P-C4'-P energy: -13.825 tors. eta vs tors. theta energy: -20.551 Dist. restrs. and SS energy: 1.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -336.359127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.359127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.426487 (E_RNA) where: Base-Base interactions energy: -222.708 where: short stacking energy: -95.375 Base-Backbone interact. energy: -0.220 local terms energy: -113.499424 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -21.217 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -17.527 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -555.324221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.324221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.391839 (E_RNA) where: Base-Base interactions energy: -377.305 where: short stacking energy: -174.701 Base-Backbone interact. energy: -0.323 local terms energy: -177.763270 where: bonds (distance) C4'-P energy: -33.033 bonds (distance) P-C4' energy: -38.512 flat angles C4'-P-C4' energy: -35.997 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -45.539 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: 4 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -546.589504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.589504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.599701 (E_RNA) where: Base-Base interactions energy: -376.738 where: short stacking energy: -172.078 Base-Backbone interact. energy: -0.068 local terms energy: -169.793444 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -33.110 flat angles C4'-P-C4' energy: -34.633 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -50.443 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -522.257061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.257061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.614112 (E_RNA) where: Base-Base interactions energy: -351.912 where: short stacking energy: -157.400 Base-Backbone interact. energy: 0.165 local terms energy: -170.866746 where: bonds (distance) C4'-P energy: -32.225 bonds (distance) P-C4' energy: -33.180 flat angles C4'-P-C4' energy: -34.350 flat angles P-C4'-P energy: -27.213 tors. eta vs tors. theta energy: -43.898 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -441.380041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.380041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.824845 (E_RNA) where: Base-Base interactions energy: -274.286 where: short stacking energy: -131.618 Base-Backbone interact. energy: -0.904 local terms energy: -166.634185 where: bonds (distance) C4'-P energy: -29.880 bonds (distance) P-C4' energy: -36.108 flat angles C4'-P-C4' energy: -32.819 flat angles P-C4'-P energy: -28.496 tors. eta vs tors. theta energy: -39.331 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: 10 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -417.471691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.471691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.810592 (E_RNA) where: Base-Base interactions energy: -263.862 where: short stacking energy: -117.214 Base-Backbone interact. energy: 0.092 local terms energy: -154.040209 where: bonds (distance) C4'-P energy: -31.517 bonds (distance) P-C4' energy: -33.092 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -33.655 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -399.248814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.248814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.418450 (E_RNA) where: Base-Base interactions energy: -250.360 where: short stacking energy: -117.161 Base-Backbone interact. energy: 1.256 local terms energy: -150.314664 where: bonds (distance) C4'-P energy: -30.295 bonds (distance) P-C4' energy: -33.971 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -32.420 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -376.919206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.919206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.059567 (E_RNA) where: Base-Base interactions energy: -236.096 where: short stacking energy: -113.091 Base-Backbone interact. energy: -0.809 local terms energy: -140.154711 where: bonds (distance) C4'-P energy: -31.096 bonds (distance) P-C4' energy: -27.707 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -30.497 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: 8, replica: 3 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -349.266049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.266049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.433295 (E_RNA) where: Base-Base interactions energy: -213.756 where: short stacking energy: -105.602 Base-Backbone interact. energy: -0.568 local terms energy: -136.109373 where: bonds (distance) C4'-P energy: -31.626 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -17.962 tors. eta vs tors. theta energy: -28.969 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: 9 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -327.483354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.483354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.797830 (E_RNA) where: Base-Base interactions energy: -204.919 where: short stacking energy: -90.373 Base-Backbone interact. energy: -0.300 local terms energy: -122.578931 where: bonds (distance) C4'-P energy: -31.920 bonds (distance) P-C4' energy: -32.851 flat angles C4'-P-C4' energy: -19.556 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -17.925 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -335.351392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.351392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.443508 (E_RNA) where: Base-Base interactions energy: -209.529 where: short stacking energy: -99.637 Base-Backbone interact. energy: 0.649 local terms energy: -126.563342 where: bonds (distance) C4'-P energy: -38.834 bonds (distance) P-C4' energy: -18.357 flat angles C4'-P-C4' energy: -22.763 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -21.471 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: 1, replica: 6 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -572.881042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.881042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.986162 (E_RNA) where: Base-Base interactions energy: -395.772 where: short stacking energy: -165.340 Base-Backbone interact. energy: -0.882 local terms energy: -176.332285 where: bonds (distance) C4'-P energy: -33.442 bonds (distance) P-C4' energy: -34.601 flat angles C4'-P-C4' energy: -33.300 flat angles P-C4'-P energy: -28.093 tors. eta vs tors. theta energy: -46.897 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -552.006367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.006367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.089369 (E_RNA) where: Base-Base interactions energy: -380.300 where: short stacking energy: -159.683 Base-Backbone interact. energy: -0.112 local terms energy: -171.677214 where: bonds (distance) C4'-P energy: -34.692 bonds (distance) P-C4' energy: -35.339 flat angles C4'-P-C4' energy: -33.421 flat angles P-C4'-P energy: -27.932 tors. eta vs tors. theta energy: -40.293 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -484.104906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.104906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.245541 (E_RNA) where: Base-Base interactions energy: -335.267 where: short stacking energy: -119.220 Base-Backbone interact. energy: -0.692 local terms energy: -148.287048 where: bonds (distance) C4'-P energy: -30.145 bonds (distance) P-C4' energy: -31.887 flat angles C4'-P-C4' energy: -35.979 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -27.793 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -438.278440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.278440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.319654 (E_RNA) where: Base-Base interactions energy: -279.637 where: short stacking energy: -144.747 Base-Backbone interact. energy: -0.187 local terms energy: -158.495619 where: bonds (distance) C4'-P energy: -38.767 bonds (distance) P-C4' energy: -32.946 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -12.452 tors. eta vs tors. theta energy: -44.300 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -406.978103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.978103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.252207 (E_RNA) where: Base-Base interactions energy: -256.323 where: short stacking energy: -130.468 Base-Backbone interact. energy: -0.030 local terms energy: -150.899317 where: bonds (distance) C4'-P energy: -31.787 bonds (distance) P-C4' energy: -36.198 flat angles C4'-P-C4' energy: -34.887 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -28.975 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -393.833018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.833018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.251140 (E_RNA) where: Base-Base interactions energy: -240.239 where: short stacking energy: -125.622 Base-Backbone interact. energy: -0.454 local terms energy: -153.558511 where: bonds (distance) C4'-P energy: -32.714 bonds (distance) P-C4' energy: -34.862 flat angles C4'-P-C4' energy: -36.701 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -23.230 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: 7, replica: 1 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -367.417911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.417911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.924358 (E_RNA) where: Base-Base interactions energy: -237.951 where: short stacking energy: -109.788 Base-Backbone interact. energy: -0.298 local terms energy: -129.675320 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -30.663 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -25.719 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: 9 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -381.798115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.798115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.129070 (E_RNA) where: Base-Base interactions energy: -231.243 where: short stacking energy: -116.239 Base-Backbone interact. energy: -0.995 local terms energy: -149.890291 where: bonds (distance) C4'-P energy: -30.185 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -34.239 flat angles P-C4'-P energy: -26.548 tors. eta vs tors. theta energy: -31.378 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -352.505220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.505220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.573728 (E_RNA) where: Base-Base interactions energy: -208.967 where: short stacking energy: -90.913 Base-Backbone interact. energy: -0.079 local terms energy: -143.527567 where: bonds (distance) C4'-P energy: -31.518 bonds (distance) P-C4' energy: -35.561 flat angles C4'-P-C4' energy: -26.391 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -27.639 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: 10, replica: 5 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -345.052347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.052347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.219617 (E_RNA) where: Base-Base interactions energy: -209.798 where: short stacking energy: -94.374 Base-Backbone interact. energy: -0.265 local terms energy: -135.156389 where: bonds (distance) C4'-P energy: -30.341 bonds (distance) P-C4' energy: -30.309 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -20.406 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -579.905771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.905771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.998314 (E_RNA) where: Base-Base interactions energy: -395.630 where: short stacking energy: -162.691 Base-Backbone interact. energy: -0.731 local terms energy: -183.637404 where: bonds (distance) C4'-P energy: -34.590 bonds (distance) P-C4' energy: -32.875 flat angles C4'-P-C4' energy: -36.980 flat angles P-C4'-P energy: -32.311 tors. eta vs tors. theta energy: -46.881 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -555.216052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.216052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.328715 (E_RNA) where: Base-Base interactions energy: -382.665 where: short stacking energy: -173.360 Base-Backbone interact. energy: -0.222 local terms energy: -172.441531 where: bonds (distance) C4'-P energy: -32.320 bonds (distance) P-C4' energy: -35.971 flat angles C4'-P-C4' energy: -34.602 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -48.136 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -443.084336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.084336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.141808 (E_RNA) where: Base-Base interactions energy: -292.105 where: short stacking energy: -128.657 Base-Backbone interact. energy: 0.036 local terms energy: -151.072796 where: bonds (distance) C4'-P energy: -33.663 bonds (distance) P-C4' energy: -33.548 flat angles C4'-P-C4' energy: -33.686 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -28.343 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -455.662236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.662236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.697839 (E_RNA) where: Base-Base interactions energy: -313.994 where: short stacking energy: -131.368 Base-Backbone interact. energy: 1.117 local terms energy: -142.820515 where: bonds (distance) C4'-P energy: -35.902 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -13.535 tors. eta vs tors. theta energy: -36.521 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -384.323689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.323689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.057494 (E_RNA) where: Base-Base interactions energy: -241.828 where: short stacking energy: -123.946 Base-Backbone interact. energy: -1.454 local terms energy: -141.775320 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -30.095 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -28.324 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -378.950809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.950809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.971977 (E_RNA) where: Base-Base interactions energy: -239.435 where: short stacking energy: -120.033 Base-Backbone interact. energy: 0.622 local terms energy: -140.159275 where: bonds (distance) C4'-P energy: -32.610 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -27.242 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -356.996034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.996034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.186750 (E_RNA) where: Base-Base interactions energy: -226.758 where: short stacking energy: -110.090 Base-Backbone interact. energy: -0.471 local terms energy: -129.957912 where: bonds (distance) C4'-P energy: -30.533 bonds (distance) P-C4' energy: -31.852 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -19.077 tors. eta vs tors. theta energy: -20.253 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -342.340601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.340601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.048267 (E_RNA) where: Base-Base interactions energy: -220.420 where: short stacking energy: -89.294 Base-Backbone interact. energy: 0.770 local terms energy: -123.398639 where: bonds (distance) C4'-P energy: -31.391 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -33.683 flat angles P-C4'-P energy: -15.452 tors. eta vs tors. theta energy: -17.704 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: 9, replica: 3 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -345.052919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.052919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.351507 (E_RNA) where: Base-Base interactions energy: -228.339 where: short stacking energy: -103.326 Base-Backbone interact. energy: 0.438 local terms energy: -117.450458 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -15.499 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -24.342 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: 10, replica: 5 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -317.361557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.361557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.443290 (E_RNA) where: Base-Base interactions energy: -206.907 where: short stacking energy: -93.871 Base-Backbone interact. energy: -0.315 local terms energy: -110.221044 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -35.591 flat angles C4'-P-C4' energy: -22.304 flat angles P-C4'-P energy: -16.139 tors. eta vs tors. theta energy: -12.151 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: 1, replica: 6 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -562.892424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.892424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.948821 (E_RNA) where: Base-Base interactions energy: -385.741 where: short stacking energy: -177.497 Base-Backbone interact. energy: -0.337 local terms energy: -176.871022 where: bonds (distance) C4'-P energy: -39.752 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -35.056 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -49.789 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -541.918709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.918709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.188920 (E_RNA) where: Base-Base interactions energy: -368.359 where: short stacking energy: -160.659 Base-Backbone interact. energy: -0.005 local terms energy: -173.825026 where: bonds (distance) C4'-P energy: -32.686 bonds (distance) P-C4' energy: -35.911 flat angles C4'-P-C4' energy: -33.754 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -46.999 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: 10 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -454.532424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.532424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.601337 (E_RNA) where: Base-Base interactions energy: -291.386 where: short stacking energy: -132.104 Base-Backbone interact. energy: -0.583 local terms energy: -162.632670 where: bonds (distance) C4'-P energy: -33.960 bonds (distance) P-C4' energy: -36.991 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: -34.211 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -445.211692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.211692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.448513 (E_RNA) where: Base-Base interactions energy: -301.378 where: short stacking energy: -129.819 Base-Backbone interact. energy: -1.419 local terms energy: -142.651532 where: bonds (distance) C4'-P energy: -31.017 bonds (distance) P-C4' energy: -30.078 flat angles C4'-P-C4' energy: -25.668 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -33.721 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -415.509587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.509587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.561223 (E_RNA) where: Base-Base interactions energy: -256.163 where: short stacking energy: -127.757 Base-Backbone interact. energy: -0.342 local terms energy: -159.055688 where: bonds (distance) C4'-P energy: -31.116 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -41.632 flat angles P-C4'-P energy: -25.859 tors. eta vs tors. theta energy: -32.289 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: 6, replica: 8 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -386.234077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.234077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.859550 (E_RNA) where: Base-Base interactions energy: -250.296 where: short stacking energy: -104.238 Base-Backbone interact. energy: -1.043 local terms energy: -135.521090 where: bonds (distance) C4'-P energy: -32.980 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -26.274 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -27.217 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -364.277902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.277902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.407656 (E_RNA) where: Base-Base interactions energy: -222.683 where: short stacking energy: -97.574 Base-Backbone interact. energy: -0.292 local terms energy: -142.432605 where: bonds (distance) C4'-P energy: -31.567 bonds (distance) P-C4' energy: -28.834 flat angles C4'-P-C4' energy: -35.719 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -23.246 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -342.651018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.651018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.434803 (E_RNA) where: Base-Base interactions energy: -224.786 where: short stacking energy: -110.150 Base-Backbone interact. energy: -1.078 local terms energy: -117.571164 where: bonds (distance) C4'-P energy: -29.718 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -24.948 flat angles P-C4'-P energy: -11.009 tors. eta vs tors. theta energy: -23.457 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -347.812232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.812232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.928614 (E_RNA) where: Base-Base interactions energy: -209.888 where: short stacking energy: -85.448 Base-Backbone interact. energy: -0.870 local terms energy: -137.170343 where: bonds (distance) C4'-P energy: -30.166 bonds (distance) P-C4' energy: -32.026 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -23.842 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -353.006619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.006619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.250250 (E_RNA) where: Base-Base interactions energy: -228.165 where: short stacking energy: -108.728 Base-Backbone interact. energy: -1.037 local terms energy: -124.048311 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -20.826 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: 1, replica: 6 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -579.605387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.605387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.763359 (E_RNA) where: Base-Base interactions energy: -409.344 where: short stacking energy: -177.343 Base-Backbone interact. energy: -0.325 local terms energy: -170.095136 where: bonds (distance) C4'-P energy: -31.092 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -40.592 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -53.980 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -550.380991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.380991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.460401 (E_RNA) where: Base-Base interactions energy: -392.167 where: short stacking energy: -168.171 Base-Backbone interact. energy: -0.212 local terms energy: -158.081141 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -38.096 flat angles C4'-P-C4' energy: -24.097 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -46.480 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: 72 Temperature: 1.000000 Total energy: -451.446984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.446984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.620608 (E_RNA) where: Base-Base interactions energy: -295.108 where: short stacking energy: -133.962 Base-Backbone interact. energy: -0.606 local terms energy: -155.906547 where: bonds (distance) C4'-P energy: -28.561 bonds (distance) P-C4' energy: -35.909 flat angles C4'-P-C4' energy: -35.869 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -30.851 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -444.762658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.762658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.108815 (E_RNA) where: Base-Base interactions energy: -284.502 where: short stacking energy: -132.509 Base-Backbone interact. energy: -1.536 local terms energy: -159.070731 where: bonds (distance) C4'-P energy: -31.622 bonds (distance) P-C4' energy: -32.221 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -38.614 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -422.903301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.903301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.092124 (E_RNA) where: Base-Base interactions energy: -282.101 where: short stacking energy: -124.909 Base-Backbone interact. energy: -0.584 local terms energy: -140.406947 where: bonds (distance) C4'-P energy: -33.666 bonds (distance) P-C4' energy: -31.457 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -11.964 tors. eta vs tors. theta energy: -32.234 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -385.959926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.959926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.036369 (E_RNA) where: Base-Base interactions energy: -248.513 where: short stacking energy: -125.778 Base-Backbone interact. energy: -1.199 local terms energy: -136.323735 where: bonds (distance) C4'-P energy: -19.902 bonds (distance) P-C4' energy: -36.794 flat angles C4'-P-C4' energy: -33.919 flat angles P-C4'-P energy: -18.156 tors. eta vs tors. theta energy: -27.554 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: 7, replica: 1 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -375.552530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.552530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.699960 (E_RNA) where: Base-Base interactions energy: -240.575 where: short stacking energy: -107.428 Base-Backbone interact. energy: -0.245 local terms energy: -134.880113 where: bonds (distance) C4'-P energy: -26.142 bonds (distance) P-C4' energy: -30.589 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -26.356 tors. eta vs tors. theta energy: -20.746 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: 8, replica: 9 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -355.453702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.453702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.937356 (E_RNA) where: Base-Base interactions energy: -218.750 where: short stacking energy: -108.033 Base-Backbone interact. energy: -0.489 local terms energy: -136.697733 where: bonds (distance) C4'-P energy: -29.001 bonds (distance) P-C4' energy: -33.206 flat angles C4'-P-C4' energy: -28.692 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -27.999 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -342.381896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.381896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.436587 (E_RNA) where: Base-Base interactions energy: -213.574 where: short stacking energy: -94.937 Base-Backbone interact. energy: -0.104 local terms energy: -128.758323 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -36.139 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -18.231 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -330.250788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.250788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.526148 (E_RNA) where: Base-Base interactions energy: -206.942 where: short stacking energy: -107.386 Base-Backbone interact. energy: 2.111 local terms energy: -125.694965 where: bonds (distance) C4'-P energy: -28.655 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -13.776 tors. eta vs tors. theta energy: -22.526 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: 1, replica: 6 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -576.625190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.625190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.766226 (E_RNA) where: Base-Base interactions energy: -402.535 where: short stacking energy: -158.392 Base-Backbone interact. energy: -1.070 local terms energy: -173.161715 where: bonds (distance) C4'-P energy: -30.246 bonds (distance) P-C4' energy: -35.090 flat angles C4'-P-C4' energy: -35.108 flat angles P-C4'-P energy: -25.570 tors. eta vs tors. theta energy: -47.147 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -548.273431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.273431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.405448 (E_RNA) where: Base-Base interactions energy: -374.206 where: short stacking energy: -173.006 Base-Backbone interact. energy: -0.084 local terms energy: -174.115779 where: bonds (distance) C4'-P energy: -29.735 bonds (distance) P-C4' energy: -33.519 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -26.285 tors. eta vs tors. theta energy: -53.459 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: 10 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -451.228225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.228225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.555420 (E_RNA) where: Base-Base interactions energy: -288.481 where: short stacking energy: -144.508 Base-Backbone interact. energy: -0.453 local terms energy: -162.621748 where: bonds (distance) C4'-P energy: -31.042 bonds (distance) P-C4' energy: -39.873 flat angles C4'-P-C4' energy: -34.015 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -35.570 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -424.023541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.023541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.344029 (E_RNA) where: Base-Base interactions energy: -277.079 where: short stacking energy: -131.263 Base-Backbone interact. energy: 0.068 local terms energy: -147.333302 where: bonds (distance) C4'-P energy: -29.808 bonds (distance) P-C4' energy: -31.374 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -30.834 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: 2 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -407.359980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.359980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.462946 (E_RNA) where: Base-Base interactions energy: -264.211 where: short stacking energy: -123.154 Base-Backbone interact. energy: -0.119 local terms energy: -143.133138 where: bonds (distance) C4'-P energy: -33.249 bonds (distance) P-C4' energy: -36.358 flat angles C4'-P-C4' energy: -24.987 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -29.298 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -388.468832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.468832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.885324 (E_RNA) where: Base-Base interactions energy: -248.706 where: short stacking energy: -126.327 Base-Backbone interact. energy: 0.281 local terms energy: -140.459585 where: bonds (distance) C4'-P energy: -33.597 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -13.800 tors. eta vs tors. theta energy: -32.460 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -358.023459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.023459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.173442 (E_RNA) where: Base-Base interactions energy: -218.834 where: short stacking energy: -104.806 Base-Backbone interact. energy: -0.095 local terms energy: -139.244382 where: bonds (distance) C4'-P energy: -29.974 bonds (distance) P-C4' energy: -36.777 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -19.266 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -360.639303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.639303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.102738 (E_RNA) where: Base-Base interactions energy: -215.427 where: short stacking energy: -104.522 Base-Backbone interact. energy: -0.150 local terms energy: -145.525855 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -36.250 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -30.957 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -335.399295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.399295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.796686 (E_RNA) where: Base-Base interactions energy: -211.915 where: short stacking energy: -99.775 Base-Backbone interact. energy: -0.500 local terms energy: -123.381856 where: bonds (distance) C4'-P energy: -28.564 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -33.149 flat angles P-C4'-P energy: -12.515 tors. eta vs tors. theta energy: -22.440 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: 10, replica: 3 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -337.778366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.778366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.101745 (E_RNA) where: Base-Base interactions energy: -219.010 where: short stacking energy: -106.641 Base-Backbone interact. energy: -0.912 local terms energy: -118.179667 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -26.463 flat angles C4'-P-C4' energy: -25.390 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: -23.903 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: 1, replica: 6 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -576.344400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.344400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.408003 (E_RNA) where: Base-Base interactions energy: -400.680 where: short stacking energy: -162.051 Base-Backbone interact. energy: -0.257 local terms energy: -175.471081 where: bonds (distance) C4'-P energy: -32.702 bonds (distance) P-C4' energy: -37.284 flat angles C4'-P-C4' energy: -39.127 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -45.407 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -547.541486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.541486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.647745 (E_RNA) where: Base-Base interactions energy: -383.420 where: short stacking energy: -162.022 Base-Backbone interact. energy: -0.664 local terms energy: -163.564420 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -37.670 flat angles C4'-P-C4' energy: -37.377 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -43.098 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -433.705115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.705115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.779984 (E_RNA) where: Base-Base interactions energy: -283.792 where: short stacking energy: -136.828 Base-Backbone interact. energy: -0.531 local terms energy: -149.457616 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -34.991 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -36.092 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: 8 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -425.840658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.840658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.953773 (E_RNA) where: Base-Base interactions energy: -280.369 where: short stacking energy: -125.120 Base-Backbone interact. energy: -0.267 local terms energy: -145.318106 where: bonds (distance) C4'-P energy: -30.946 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -36.865 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -30.785 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -395.118041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.118041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.245437 (E_RNA) where: Base-Base interactions energy: -260.015 where: short stacking energy: -119.720 Base-Backbone interact. energy: -0.627 local terms energy: -134.603312 where: bonds (distance) C4'-P energy: -28.451 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -26.634 flat angles P-C4'-P energy: -18.656 tors. eta vs tors. theta energy: -31.586 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -367.996680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.996680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.029964 (E_RNA) where: Base-Base interactions energy: -231.499 where: short stacking energy: -110.566 Base-Backbone interact. energy: -0.075 local terms energy: -136.456644 where: bonds (distance) C4'-P energy: -32.400 bonds (distance) P-C4' energy: -30.154 flat angles C4'-P-C4' energy: -33.708 flat angles P-C4'-P energy: -15.670 tors. eta vs tors. theta energy: -24.524 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -362.225426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.225426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.459339 (E_RNA) where: Base-Base interactions energy: -233.806 where: short stacking energy: -115.592 Base-Backbone interact. energy: -0.050 local terms energy: -128.603270 where: bonds (distance) C4'-P energy: -31.733 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -33.760 flat angles P-C4'-P energy: -14.236 tors. eta vs tors. theta energy: -24.146 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: 8, replica: 7 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -334.129099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.129099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.939680 (E_RNA) where: Base-Base interactions energy: -207.297 where: short stacking energy: -94.967 Base-Backbone interact. energy: -0.248 local terms energy: -127.394432 where: bonds (distance) C4'-P energy: -35.066 bonds (distance) P-C4' energy: -31.245 flat angles C4'-P-C4' energy: -26.648 flat angles P-C4'-P energy: -14.131 tors. eta vs tors. theta energy: -20.305 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: 9, replica: 9 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -333.071248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.071248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.570942 (E_RNA) where: Base-Base interactions energy: -210.531 where: short stacking energy: -96.134 Base-Backbone interact. energy: 1.915 local terms energy: -124.954489 where: bonds (distance) C4'-P energy: -31.179 bonds (distance) P-C4' energy: -26.608 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -17.627 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -322.746670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.746670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.752704 (E_RNA) where: Base-Base interactions energy: -206.425 where: short stacking energy: -88.728 Base-Backbone interact. energy: -0.242 local terms energy: -117.085902 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -28.661 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -13.313 tors. eta vs tors. theta energy: -24.764 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: 1, replica: 6 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -574.063020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.063020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.138520 (E_RNA) where: Base-Base interactions energy: -406.924 where: short stacking energy: -162.898 Base-Backbone interact. energy: -1.084 local terms energy: -166.130955 where: bonds (distance) C4'-P energy: -31.549 bonds (distance) P-C4' energy: -32.956 flat angles C4'-P-C4' energy: -34.223 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -47.417 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: 75 Temperature: 0.950000 Total energy: -561.303222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.303222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.347059 (E_RNA) where: Base-Base interactions energy: -390.729 where: short stacking energy: -157.158 Base-Backbone interact. energy: -0.116 local terms energy: -170.502206 where: bonds (distance) C4'-P energy: -37.860 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -38.189 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -48.225 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -421.175376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.175376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.352712 (E_RNA) where: Base-Base interactions energy: -264.719 where: short stacking energy: -140.877 Base-Backbone interact. energy: -0.255 local terms energy: -156.378256 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -39.505 flat angles C4'-P-C4' energy: -28.879 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -37.259 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -435.991329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.991329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.145689 (E_RNA) where: Base-Base interactions energy: -273.470 where: short stacking energy: -134.671 Base-Backbone interact. energy: -0.105 local terms energy: -162.571016 where: bonds (distance) C4'-P energy: -33.820 bonds (distance) P-C4' energy: -32.955 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -44.168 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -401.012896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.012896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.016429 (E_RNA) where: Base-Base interactions energy: -265.617 where: short stacking energy: -117.935 Base-Backbone interact. energy: -0.406 local terms energy: -134.992784 where: bonds (distance) C4'-P energy: -26.551 bonds (distance) P-C4' energy: -32.543 flat angles C4'-P-C4' energy: -33.968 flat angles P-C4'-P energy: -17.021 tors. eta vs tors. theta energy: -24.910 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -371.783774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.783774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.910572 (E_RNA) where: Base-Base interactions energy: -230.575 where: short stacking energy: -110.171 Base-Backbone interact. energy: 0.174 local terms energy: -141.509709 where: bonds (distance) C4'-P energy: -29.506 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -25.243 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -358.633899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.633899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.698359 (E_RNA) where: Base-Base interactions energy: -232.681 where: short stacking energy: -109.693 Base-Backbone interact. energy: -0.364 local terms energy: -125.653736 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -31.423 flat angles C4'-P-C4' energy: -26.699 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -21.383 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -333.474034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.474034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.228239 (E_RNA) where: Base-Base interactions energy: -215.904 where: short stacking energy: -91.048 Base-Backbone interact. energy: -1.837 local terms energy: -116.486953 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -35.051 flat angles C4'-P-C4' energy: -22.663 flat angles P-C4'-P energy: -17.340 tors. eta vs tors. theta energy: -20.422 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -325.688993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.688993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.859465 (E_RNA) where: Base-Base interactions energy: -209.451 where: short stacking energy: -87.033 Base-Backbone interact. energy: 0.176 local terms energy: -116.584470 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -11.830 tors. eta vs tors. theta energy: -20.174 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -314.483351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.483351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.740040 (E_RNA) where: Base-Base interactions energy: -191.386 where: short stacking energy: -90.001 Base-Backbone interact. energy: -0.279 local terms energy: -123.075443 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -33.443 flat angles C4'-P-C4' energy: -24.005 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -19.643 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -573.854431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.854431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.927593 (E_RNA) where: Base-Base interactions energy: -405.819 where: short stacking energy: -177.642 Base-Backbone interact. energy: -0.455 local terms energy: -167.653350 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -32.610 flat angles C4'-P-C4' energy: -41.128 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -48.335 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: 6 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -555.263461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.263461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.335607 (E_RNA) where: Base-Base interactions energy: -364.453 where: short stacking energy: -162.598 Base-Backbone interact. energy: -2.958 local terms energy: -187.924004 where: bonds (distance) C4'-P energy: -35.124 bonds (distance) P-C4' energy: -37.367 flat angles C4'-P-C4' energy: -37.686 flat angles P-C4'-P energy: -26.274 tors. eta vs tors. theta energy: -51.473 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -423.455467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.455467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.734687 (E_RNA) where: Base-Base interactions energy: -267.411 where: short stacking energy: -121.268 Base-Backbone interact. energy: -1.060 local terms energy: -155.264369 where: bonds (distance) C4'-P energy: -27.213 bonds (distance) P-C4' energy: -35.357 flat angles C4'-P-C4' energy: -39.736 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -32.053 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -408.539920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.539920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.814187 (E_RNA) where: Base-Base interactions energy: -252.474 where: short stacking energy: -139.365 Base-Backbone interact. energy: -0.069 local terms energy: -156.270631 where: bonds (distance) C4'-P energy: -32.384 bonds (distance) P-C4' energy: -29.065 flat angles C4'-P-C4' energy: -35.422 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -35.199 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -376.804767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.804767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.857049 (E_RNA) where: Base-Base interactions energy: -241.650 where: short stacking energy: -115.001 Base-Backbone interact. energy: -1.010 local terms energy: -134.196927 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -32.127 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -23.475 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: 6, replica: 2 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -393.334858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.334858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.636627 (E_RNA) where: Base-Base interactions energy: -247.430 where: short stacking energy: -109.331 Base-Backbone interact. energy: -0.350 local terms energy: -145.857010 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -39.426 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -30.205 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: 7, replica: 7 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -367.292336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.292336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.136413 (E_RNA) where: Base-Base interactions energy: -238.448 where: short stacking energy: -112.173 Base-Backbone interact. energy: -0.289 local terms energy: -129.399419 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -34.637 flat angles C4'-P-C4' energy: -25.019 flat angles P-C4'-P energy: -15.990 tors. eta vs tors. theta energy: -26.485 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -371.218279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.218279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.334116 (E_RNA) where: Base-Base interactions energy: -238.748 where: short stacking energy: -111.212 Base-Backbone interact. energy: 1.181 local terms energy: -133.767634 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -35.807 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -12.885 tors. eta vs tors. theta energy: -29.157 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -325.343699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.343699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.456196 (E_RNA) where: Base-Base interactions energy: -203.382 where: short stacking energy: -102.267 Base-Backbone interact. energy: -0.236 local terms energy: -122.837487 where: bonds (distance) C4'-P energy: -21.214 bonds (distance) P-C4' energy: -33.720 flat angles C4'-P-C4' energy: -27.648 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -18.431 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: 10, replica: 9 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -331.187092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.187092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.117969 (E_RNA) where: Base-Base interactions energy: -223.047 where: short stacking energy: -107.719 Base-Backbone interact. energy: 0.323 local terms energy: -109.394446 where: bonds (distance) C4'-P energy: -14.399 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -24.784 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -570.892402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.892402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.898984 (E_RNA) where: Base-Base interactions energy: -399.301 where: short stacking energy: -157.616 Base-Backbone interact. energy: -1.122 local terms energy: -170.475935 where: bonds (distance) C4'-P energy: -32.562 bonds (distance) P-C4' energy: -30.600 flat angles C4'-P-C4' energy: -39.374 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -45.322 Dist. restrs. and SS energy: 0.007 (S_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: 77 Temperature: 0.950000 Total energy: -566.050715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.050715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.538575 (E_RNA) where: Base-Base interactions energy: -391.885 where: short stacking energy: -155.257 Base-Backbone interact. energy: -1.697 local terms energy: -172.956534 where: bonds (distance) C4'-P energy: -31.364 bonds (distance) P-C4' energy: -29.311 flat angles C4'-P-C4' energy: -38.022 flat angles P-C4'-P energy: -26.755 tors. eta vs tors. theta energy: -47.505 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: 8 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -442.865693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.865693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.057441 (E_RNA) where: Base-Base interactions energy: -293.932 where: short stacking energy: -137.975 Base-Backbone interact. energy: -1.202 local terms energy: -147.923826 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -38.194 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -42.675 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -418.090240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.090240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.440813 (E_RNA) where: Base-Base interactions energy: -278.262 where: short stacking energy: -130.062 Base-Backbone interact. energy: 0.419 local terms energy: -140.597513 where: bonds (distance) C4'-P energy: -29.518 bonds (distance) P-C4' energy: -31.622 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -17.036 tors. eta vs tors. theta energy: -31.675 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -415.725721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.725721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.981339 (E_RNA) where: Base-Base interactions energy: -265.259 where: short stacking energy: -126.123 Base-Backbone interact. energy: -0.426 local terms energy: -150.296008 where: bonds (distance) C4'-P energy: -34.055 bonds (distance) P-C4' energy: -30.408 flat angles C4'-P-C4' energy: -34.201 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -31.992 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -376.455896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.455896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.975093 (E_RNA) where: Base-Base interactions energy: -225.100 where: short stacking energy: -108.263 Base-Backbone interact. energy: -0.581 local terms energy: -151.294786 where: bonds (distance) C4'-P energy: -30.915 bonds (distance) P-C4' energy: -38.169 flat angles C4'-P-C4' energy: -34.757 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -27.404 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -361.191716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.191716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.296060 (E_RNA) where: Base-Base interactions energy: -210.705 where: short stacking energy: -97.719 Base-Backbone interact. energy: -0.893 local terms energy: -149.698744 where: bonds (distance) C4'-P energy: -32.383 bonds (distance) P-C4' energy: -34.054 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -27.687 tors. eta vs tors. theta energy: -24.888 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: 8, replica: 3 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -354.206845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.206845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.002961 (E_RNA) where: Base-Base interactions energy: -220.230 where: short stacking energy: -106.773 Base-Backbone interact. energy: -0.514 local terms energy: -134.258723 where: bonds (distance) C4'-P energy: -23.893 bonds (distance) P-C4' energy: -30.768 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -25.950 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -349.693654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.693654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.746288 (E_RNA) where: Base-Base interactions energy: -206.008 where: short stacking energy: -92.321 Base-Backbone interact. energy: -0.324 local terms energy: -143.414011 where: bonds (distance) C4'-P energy: -29.482 bonds (distance) P-C4' energy: -37.604 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -28.234 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -343.022046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.022046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.585050 (E_RNA) where: Base-Base interactions energy: -222.330 where: short stacking energy: -117.540 Base-Backbone interact. energy: -0.376 local terms energy: -120.878759 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -14.496 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -26.557 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -563.361551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.361551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.473599 (E_RNA) where: Base-Base interactions energy: -384.324 where: short stacking energy: -156.404 Base-Backbone interact. energy: -0.327 local terms energy: -178.822449 where: bonds (distance) C4'-P energy: -35.274 bonds (distance) P-C4' energy: -32.334 flat angles C4'-P-C4' energy: -40.102 flat angles P-C4'-P energy: -26.730 tors. eta vs tors. theta energy: -44.382 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: 6 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -557.866337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.866337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.489947 (E_RNA) where: Base-Base interactions energy: -392.481 where: short stacking energy: -162.401 Base-Backbone interact. energy: -0.989 local terms energy: -165.020585 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -34.334 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -51.871 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -447.024070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.024070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.103791 (E_RNA) where: Base-Base interactions energy: -281.942 where: short stacking energy: -128.592 Base-Backbone interact. energy: -0.441 local terms energy: -164.721326 where: bonds (distance) C4'-P energy: -30.153 bonds (distance) P-C4' energy: -33.734 flat angles C4'-P-C4' energy: -37.501 flat angles P-C4'-P energy: -29.312 tors. eta vs tors. theta energy: -34.021 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: 5 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -410.183966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.183966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.467435 (E_RNA) where: Base-Base interactions energy: -258.176 where: short stacking energy: -139.388 Base-Backbone interact. energy: 0.206 local terms energy: -152.497061 where: bonds (distance) C4'-P energy: -34.827 bonds (distance) P-C4' energy: -33.792 flat angles C4'-P-C4' energy: -34.195 flat angles P-C4'-P energy: -15.196 tors. eta vs tors. theta energy: -34.487 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: 2 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -386.566930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.566930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.608308 (E_RNA) where: Base-Base interactions energy: -242.745 where: short stacking energy: -127.807 Base-Backbone interact. energy: -0.165 local terms energy: -143.698373 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -34.360 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: -34.029 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -382.714531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.714531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.868958 (E_RNA) where: Base-Base interactions energy: -240.916 where: short stacking energy: -118.405 Base-Backbone interact. energy: -0.243 local terms energy: -141.709796 where: bonds (distance) C4'-P energy: -25.566 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -37.252 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -28.946 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: 7, replica: 3 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -360.522272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.522272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.861724 (E_RNA) where: Base-Base interactions energy: -215.284 where: short stacking energy: -99.926 Base-Backbone interact. energy: -0.882 local terms energy: -144.694971 where: bonds (distance) C4'-P energy: -31.014 bonds (distance) P-C4' energy: -36.595 flat angles C4'-P-C4' energy: -33.347 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -22.242 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: 8, replica: 7 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -341.576285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.576285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.659104 (E_RNA) where: Base-Base interactions energy: -215.330 where: short stacking energy: -103.596 Base-Backbone interact. energy: -0.436 local terms energy: -125.893228 where: bonds (distance) C4'-P energy: -27.619 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -32.903 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -21.749 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: 9, replica: 9 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -354.403861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.403861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.598304 (E_RNA) where: Base-Base interactions energy: -218.086 where: short stacking energy: -95.557 Base-Backbone interact. energy: 0.489 local terms energy: -137.001128 where: bonds (distance) C4'-P energy: -34.127 bonds (distance) P-C4' energy: -31.264 flat angles C4'-P-C4' energy: -27.634 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -23.324 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: 10, replica: 1 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -321.389052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.389052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.002948 (E_RNA) where: Base-Base interactions energy: -201.777 where: short stacking energy: -103.115 Base-Backbone interact. energy: -0.614 local terms energy: -119.612647 where: bonds (distance) C4'-P energy: -28.034 bonds (distance) P-C4' energy: -32.317 flat angles C4'-P-C4' energy: -23.103 flat angles P-C4'-P energy: -15.373 tors. eta vs tors. theta energy: -20.786 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: 1, replica: 4 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -556.997452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.997452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.051177 (E_RNA) where: Base-Base interactions energy: -375.875 where: short stacking energy: -171.765 Base-Backbone interact. energy: -0.834 local terms energy: -180.342320 where: bonds (distance) C4'-P energy: -35.238 bonds (distance) P-C4' energy: -33.682 flat angles C4'-P-C4' energy: -37.590 flat angles P-C4'-P energy: -24.606 tors. eta vs tors. theta energy: -49.226 Dist. restrs. and SS energy: 0.054 (S_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: 79 Temperature: 0.950000 Total energy: -551.081363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.081363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.658576 (E_RNA) where: Base-Base interactions energy: -380.885 where: short stacking energy: -162.704 Base-Backbone interact. energy: -0.295 local terms energy: -172.478145 where: bonds (distance) C4'-P energy: -30.380 bonds (distance) P-C4' energy: -35.136 flat angles C4'-P-C4' energy: -35.395 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -47.012 Dist. restrs. and SS energy: 2.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -449.786028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.786028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.976846 (E_RNA) where: Base-Base interactions energy: -289.059 where: short stacking energy: -138.984 Base-Backbone interact. energy: -1.050 local terms energy: -159.868745 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -38.034 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -41.238 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -410.894856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.894856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.031556 (E_RNA) where: Base-Base interactions energy: -252.690 where: short stacking energy: -133.162 Base-Backbone interact. energy: -0.905 local terms energy: -157.436555 where: bonds (distance) C4'-P energy: -33.638 bonds (distance) P-C4' energy: -32.956 flat angles C4'-P-C4' energy: -33.550 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -32.220 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -390.221032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.221032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.851257 (E_RNA) where: Base-Base interactions energy: -253.320 where: short stacking energy: -116.117 Base-Backbone interact. energy: -0.266 local terms energy: -137.264909 where: bonds (distance) C4'-P energy: -29.992 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -25.044 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -360.952809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.952809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.024116 (E_RNA) where: Base-Base interactions energy: -220.069 where: short stacking energy: -113.033 Base-Backbone interact. energy: 1.116 local terms energy: -143.070635 where: bonds (distance) C4'-P energy: -30.504 bonds (distance) P-C4' energy: -33.507 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: -24.680 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -363.009041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.009041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.097684 (E_RNA) where: Base-Base interactions energy: -225.522 where: short stacking energy: -108.568 Base-Backbone interact. energy: -0.007 local terms energy: -137.568927 where: bonds (distance) C4'-P energy: -28.663 bonds (distance) P-C4' energy: -32.215 flat angles C4'-P-C4' energy: -33.954 flat angles P-C4'-P energy: -15.679 tors. eta vs tors. theta energy: -27.057 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: 8, replica: 9 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -351.097570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.097570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.325848 (E_RNA) where: Base-Base interactions energy: -219.819 where: short stacking energy: -102.833 Base-Backbone interact. energy: -0.470 local terms energy: -131.036552 where: bonds (distance) C4'-P energy: -36.300 bonds (distance) P-C4' energy: -34.269 flat angles C4'-P-C4' energy: -23.575 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -18.232 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: 9, replica: 7 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -351.299747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.299747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.597507 (E_RNA) where: Base-Base interactions energy: -226.690 where: short stacking energy: -100.986 Base-Backbone interact. energy: -0.798 local terms energy: -124.109459 where: bonds (distance) C4'-P energy: -27.263 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -23.539 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: 10, replica: 1 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -331.546151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.546151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.073870 (E_RNA) where: Base-Base interactions energy: -202.326 where: short stacking energy: -91.070 Base-Backbone interact. energy: -0.677 local terms energy: -130.070804 where: bonds (distance) C4'-P energy: -28.654 bonds (distance) P-C4' energy: -32.810 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: -22.014 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: 1, replica: 6 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -569.740623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.740623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.770338 (E_RNA) where: Base-Base interactions energy: -396.831 where: short stacking energy: -164.482 Base-Backbone interact. energy: -0.652 local terms energy: -172.287249 where: bonds (distance) C4'-P energy: -31.741 bonds (distance) P-C4' energy: -34.939 flat angles C4'-P-C4' energy: -35.440 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -46.698 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: 4 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -546.227664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.227664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.341396 (E_RNA) where: Base-Base interactions energy: -377.423 where: short stacking energy: -163.861 Base-Backbone interact. energy: -1.171 local terms energy: -167.746947 where: bonds (distance) C4'-P energy: -33.621 bonds (distance) P-C4' energy: -30.554 flat angles C4'-P-C4' energy: -34.411 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -45.812 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -470.515898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.515898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.780816 (E_RNA) where: Base-Base interactions energy: -314.333 where: short stacking energy: -141.894 Base-Backbone interact. energy: -0.087 local terms energy: -156.360446 where: bonds (distance) C4'-P energy: -29.651 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -35.129 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -39.162 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -418.551088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.551088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.642256 (E_RNA) where: Base-Base interactions energy: -263.896 where: short stacking energy: -116.288 Base-Backbone interact. energy: -0.535 local terms energy: -154.211017 where: bonds (distance) C4'-P energy: -35.150 bonds (distance) P-C4' energy: -34.104 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -29.917 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -400.900091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.900091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.093043 (E_RNA) where: Base-Base interactions energy: -254.603 where: short stacking energy: -107.879 Base-Backbone interact. energy: -1.171 local terms energy: -145.318767 where: bonds (distance) C4'-P energy: -30.689 bonds (distance) P-C4' energy: -35.280 flat angles C4'-P-C4' energy: -34.500 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -20.710 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: 10 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -368.548207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.548207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.706036 (E_RNA) where: Base-Base interactions energy: -233.117 where: short stacking energy: -107.390 Base-Backbone interact. energy: -0.170 local terms energy: -135.418301 where: bonds (distance) C4'-P energy: -31.708 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -34.357 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -25.841 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -365.515565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.515565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.533781 (E_RNA) where: Base-Base interactions energy: -227.626 where: short stacking energy: -110.904 Base-Backbone interact. energy: 0.426 local terms energy: -138.333953 where: bonds (distance) C4'-P energy: -28.095 bonds (distance) P-C4' energy: -31.742 flat angles C4'-P-C4' energy: -37.113 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -17.918 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -346.965540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.965540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.409917 (E_RNA) where: Base-Base interactions energy: -222.398 where: short stacking energy: -108.431 Base-Backbone interact. energy: -0.526 local terms energy: -124.485549 where: bonds (distance) C4'-P energy: -27.722 bonds (distance) P-C4' energy: -35.891 flat angles C4'-P-C4' energy: -22.842 flat angles P-C4'-P energy: -9.892 tors. eta vs tors. theta energy: -28.139 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: 9, replica: 7 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -340.131743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.131743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.206403 (E_RNA) where: Base-Base interactions energy: -218.027 where: short stacking energy: -86.176 Base-Backbone interact. energy: 4.364 local terms energy: -126.543256 where: bonds (distance) C4'-P energy: -31.177 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -19.206 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: 10, replica: 1 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -327.022018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.022018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.282376 (E_RNA) where: Base-Base interactions energy: -208.254 where: short stacking energy: -93.665 Base-Backbone interact. energy: 0.952 local terms energy: -119.980600 where: bonds (distance) C4'-P energy: -30.979 bonds (distance) P-C4' energy: -33.355 flat angles C4'-P-C4' energy: -21.284 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -17.676 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: 1, replica: 6 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -582.675053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.675053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.750694 (E_RNA) where: Base-Base interactions energy: -395.956 where: short stacking energy: -171.459 Base-Backbone interact. energy: -0.579 local terms energy: -186.215601 where: bonds (distance) C4'-P energy: -33.761 bonds (distance) P-C4' energy: -36.285 flat angles C4'-P-C4' energy: -35.729 flat angles P-C4'-P energy: -27.329 tors. eta vs tors. theta energy: -53.112 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: 4 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -534.113656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.113656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.415614 (E_RNA) where: Base-Base interactions energy: -361.072 where: short stacking energy: -164.150 Base-Backbone interact. energy: -0.083 local terms energy: -173.260549 where: bonds (distance) C4'-P energy: -35.466 bonds (distance) P-C4' energy: -34.926 flat angles C4'-P-C4' energy: -34.365 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: -43.076 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: 8 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -447.851763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.851763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.030259 (E_RNA) where: Base-Base interactions energy: -305.431 where: short stacking energy: -146.437 Base-Backbone interact. energy: -0.255 local terms energy: -142.343536 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -30.827 flat angles C4'-P-C4' energy: -39.404 flat angles P-C4'-P energy: -16.442 tors. eta vs tors. theta energy: -35.186 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: 81 Temperature: 1.050000 Total energy: -409.469721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.469721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.613117 (E_RNA) where: Base-Base interactions energy: -255.862 where: short stacking energy: -136.285 Base-Backbone interact. energy: -0.251 local terms energy: -153.499287 where: bonds (distance) C4'-P energy: -30.491 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -35.117 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -35.811 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -392.932099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.932099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.439614 (E_RNA) where: Base-Base interactions energy: -244.774 where: short stacking energy: -128.515 Base-Backbone interact. energy: -0.429 local terms energy: -148.237059 where: bonds (distance) C4'-P energy: -28.186 bonds (distance) P-C4' energy: -30.497 flat angles C4'-P-C4' energy: -36.756 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -34.987 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -395.204766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.204766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.376285 (E_RNA) where: Base-Base interactions energy: -247.793 where: short stacking energy: -122.049 Base-Backbone interact. energy: -0.304 local terms energy: -147.279643 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -30.255 flat angles C4'-P-C4' energy: -37.447 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -27.485 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -355.734165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.734165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.698595 (E_RNA) where: Base-Base interactions energy: -222.385 where: short stacking energy: -111.764 Base-Backbone interact. energy: -0.292 local terms energy: -134.021807 where: bonds (distance) C4'-P energy: -34.138 bonds (distance) P-C4' energy: -22.720 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -25.085 tors. eta vs tors. theta energy: -20.396 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -350.808364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.808364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.189754 (E_RNA) where: Base-Base interactions energy: -220.930 where: short stacking energy: -91.562 Base-Backbone interact. energy: -0.550 local terms energy: -129.709256 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -30.772 flat angles C4'-P-C4' energy: -34.875 flat angles P-C4'-P energy: -15.093 tors. eta vs tors. theta energy: -22.855 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: 9, replica: 3 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -336.789075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.789075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.826019 (E_RNA) where: Base-Base interactions energy: -210.066 where: short stacking energy: -97.061 Base-Backbone interact. energy: -0.278 local terms energy: -126.481859 where: bonds (distance) C4'-P energy: -29.026 bonds (distance) P-C4' energy: -27.379 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -16.052 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: 10, replica: 1 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -326.531787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.531787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.021581 (E_RNA) where: Base-Base interactions energy: -205.328 where: short stacking energy: -88.168 Base-Backbone interact. energy: -0.707 local terms energy: -120.986158 where: bonds (distance) C4'-P energy: -32.235 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -27.885 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -13.757 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -566.711931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.711931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.832633 (E_RNA) where: Base-Base interactions energy: -382.796 where: short stacking energy: -161.245 Base-Backbone interact. energy: -0.367 local terms energy: -183.669410 where: bonds (distance) C4'-P energy: -31.037 bonds (distance) P-C4' energy: -35.585 flat angles C4'-P-C4' energy: -39.555 flat angles P-C4'-P energy: -27.628 tors. eta vs tors. theta energy: -49.865 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -555.873730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.873730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.989453 (E_RNA) where: Base-Base interactions energy: -386.870 where: short stacking energy: -175.548 Base-Backbone interact. energy: -0.029 local terms energy: -169.090393 where: bonds (distance) C4'-P energy: -30.716 bonds (distance) P-C4' energy: -36.417 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -51.062 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -452.001307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.001307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.031784 (E_RNA) where: Base-Base interactions energy: -283.310 where: short stacking energy: -135.493 Base-Backbone interact. energy: -0.016 local terms energy: -168.705574 where: bonds (distance) C4'-P energy: -37.902 bonds (distance) P-C4' energy: -35.555 flat angles C4'-P-C4' energy: -35.368 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -37.262 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -426.682261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.682261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.711806 (E_RNA) where: Base-Base interactions energy: -264.566 where: short stacking energy: -131.059 Base-Backbone interact. energy: -0.219 local terms energy: -161.927526 where: bonds (distance) C4'-P energy: -34.011 bonds (distance) P-C4' energy: -33.939 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -27.383 tors. eta vs tors. theta energy: -33.484 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: 5, replica: 9 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -400.391616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.391616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.571780 (E_RNA) where: Base-Base interactions energy: -261.466 where: short stacking energy: -136.952 Base-Backbone interact. energy: 2.178 local terms energy: -141.284474 where: bonds (distance) C4'-P energy: -30.786 bonds (distance) P-C4' energy: -24.068 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -36.002 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -390.541116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.541116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.631072 (E_RNA) where: Base-Base interactions energy: -236.698 where: short stacking energy: -115.596 Base-Backbone interact. energy: -0.437 local terms energy: -153.495986 where: bonds (distance) C4'-P energy: -30.046 bonds (distance) P-C4' energy: -35.976 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -31.983 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: 7, replica: 10 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -357.562704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.562704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.670016 (E_RNA) where: Base-Base interactions energy: -224.622 where: short stacking energy: -97.053 Base-Backbone interact. energy: 0.846 local terms energy: -133.893899 where: bonds (distance) C4'-P energy: -29.685 bonds (distance) P-C4' energy: -34.240 flat angles C4'-P-C4' energy: -33.965 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -15.527 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: 8, replica: 7 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -351.896213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.896213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.344466 (E_RNA) where: Base-Base interactions energy: -224.308 where: short stacking energy: -111.149 Base-Backbone interact. energy: -0.105 local terms energy: -127.931487 where: bonds (distance) C4'-P energy: -30.037 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -24.570 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: 9, replica: 1 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -340.128318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.128318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.300031 (E_RNA) where: Base-Base interactions energy: -218.306 where: short stacking energy: -90.945 Base-Backbone interact. energy: -1.480 local terms energy: -120.513568 where: bonds (distance) C4'-P energy: -29.464 bonds (distance) P-C4' energy: -38.636 flat angles C4'-P-C4' energy: -20.172 flat angles P-C4'-P energy: -12.619 tors. eta vs tors. theta energy: -19.623 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: 10, replica: 3 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -347.055773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.055773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.187218 (E_RNA) where: Base-Base interactions energy: -218.477 where: short stacking energy: -105.858 Base-Backbone interact. energy: 0.274 local terms energy: -128.984232 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -33.334 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -15.793 tors. eta vs tors. theta energy: -26.154 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: 1, replica: 6 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -575.351947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.351947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.381253 (E_RNA) where: Base-Base interactions energy: -407.044 where: short stacking energy: -162.522 Base-Backbone interact. energy: -0.409 local terms energy: -167.928620 where: bonds (distance) C4'-P energy: -27.383 bonds (distance) P-C4' energy: -37.611 flat angles C4'-P-C4' energy: -36.925 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -45.330 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: 4 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -546.065659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.065659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.160683 (E_RNA) where: Base-Base interactions energy: -371.431 where: short stacking energy: -176.227 Base-Backbone interact. energy: -0.578 local terms energy: -174.151525 where: bonds (distance) C4'-P energy: -31.153 bonds (distance) P-C4' energy: -30.478 flat angles C4'-P-C4' energy: -34.166 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -52.617 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: 3, replica: 8 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -452.461880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.461880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.581980 (E_RNA) where: Base-Base interactions energy: -272.531 where: short stacking energy: -131.090 Base-Backbone interact. energy: 0.002 local terms energy: -180.052627 where: bonds (distance) C4'-P energy: -32.702 bonds (distance) P-C4' energy: -35.648 flat angles C4'-P-C4' energy: -41.017 flat angles P-C4'-P energy: -28.527 tors. eta vs tors. theta energy: -42.160 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: 9 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -384.274249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.274249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.547527 (E_RNA) where: Base-Base interactions energy: -243.206 where: short stacking energy: -119.562 Base-Backbone interact. energy: -0.231 local terms energy: -141.110350 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -33.616 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -29.021 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -379.410850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.410850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.599339 (E_RNA) where: Base-Base interactions energy: -230.232 where: short stacking energy: -119.303 Base-Backbone interact. energy: -0.096 local terms energy: -149.271188 where: bonds (distance) C4'-P energy: -30.267 bonds (distance) P-C4' energy: -34.810 flat angles C4'-P-C4' energy: -35.280 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -30.229 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -392.897548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.897548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.034822 (E_RNA) where: Base-Base interactions energy: -248.294 where: short stacking energy: -132.812 Base-Backbone interact. energy: -0.395 local terms energy: -144.345665 where: bonds (distance) C4'-P energy: -36.478 bonds (distance) P-C4' energy: -27.119 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -15.975 tors. eta vs tors. theta energy: -32.535 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: 2 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -368.432805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.432805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.578048 (E_RNA) where: Base-Base interactions energy: -230.056 where: short stacking energy: -110.403 Base-Backbone interact. energy: -0.206 local terms energy: -138.316173 where: bonds (distance) C4'-P energy: -30.899 bonds (distance) P-C4' energy: -32.111 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -19.077 tors. eta vs tors. theta energy: -24.935 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: 8, replica: 1 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -350.701364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.701364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.874714 (E_RNA) where: Base-Base interactions energy: -227.086 where: short stacking energy: -102.253 Base-Backbone interact. energy: -0.231 local terms energy: -123.557610 where: bonds (distance) C4'-P energy: -33.139 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -22.205 flat angles P-C4'-P energy: -18.027 tors. eta vs tors. theta energy: -22.573 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -343.849923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.849923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.206112 (E_RNA) where: Base-Base interactions energy: -207.567 where: short stacking energy: -89.138 Base-Backbone interact. energy: -0.270 local terms energy: -136.368991 where: bonds (distance) C4'-P energy: -29.688 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -25.002 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: 10, replica: 3 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -324.198701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.198701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.390659 (E_RNA) where: Base-Base interactions energy: -209.443 where: short stacking energy: -94.925 Base-Backbone interact. energy: 3.263 local terms energy: -118.211106 where: bonds (distance) C4'-P energy: -19.561 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -21.206 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: 1, replica: 6 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -574.403013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.403013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.463667 (E_RNA) where: Base-Base interactions energy: -390.229 where: short stacking energy: -160.439 Base-Backbone interact. energy: -0.159 local terms energy: -184.074845 where: bonds (distance) C4'-P energy: -36.622 bonds (distance) P-C4' energy: -35.028 flat angles C4'-P-C4' energy: -36.123 flat angles P-C4'-P energy: -29.354 tors. eta vs tors. theta energy: -46.948 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -548.352889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.352889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.472187 (E_RNA) where: Base-Base interactions energy: -370.124 where: short stacking energy: -166.750 Base-Backbone interact. energy: -0.620 local terms energy: -177.728382 where: bonds (distance) C4'-P energy: -32.142 bonds (distance) P-C4' energy: -32.371 flat angles C4'-P-C4' energy: -37.629 flat angles P-C4'-P energy: -28.735 tors. eta vs tors. theta energy: -46.851 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -435.360175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.360175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.601226 (E_RNA) where: Base-Base interactions energy: -274.451 where: short stacking energy: -131.384 Base-Backbone interact. energy: -0.151 local terms energy: -160.999554 where: bonds (distance) C4'-P energy: -32.744 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -38.041 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -34.325 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -398.899082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.899082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.043691 (E_RNA) where: Base-Base interactions energy: -247.174 where: short stacking energy: -113.514 Base-Backbone interact. energy: 1.468 local terms energy: -153.338003 where: bonds (distance) C4'-P energy: -36.382 bonds (distance) P-C4' energy: -37.540 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -26.823 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: 10 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -396.628234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.628234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.234431 (E_RNA) where: Base-Base interactions energy: -248.354 where: short stacking energy: -133.402 Base-Backbone interact. energy: -1.260 local terms energy: -147.620085 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -29.963 flat angles C4'-P-C4' energy: -37.987 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -29.607 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -377.346252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.346252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.444620 (E_RNA) where: Base-Base interactions energy: -230.817 where: short stacking energy: -108.178 Base-Backbone interact. energy: 0.098 local terms energy: -146.725912 where: bonds (distance) C4'-P energy: -35.102 bonds (distance) P-C4' energy: -32.276 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -27.982 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -368.641266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.641266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.692981 (E_RNA) where: Base-Base interactions energy: -236.161 where: short stacking energy: -116.450 Base-Backbone interact. energy: -0.267 local terms energy: -132.265474 where: bonds (distance) C4'-P energy: -29.437 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -14.515 tors. eta vs tors. theta energy: -29.185 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: 8, replica: 2 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -359.444255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.444255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.669848 (E_RNA) where: Base-Base interactions energy: -236.932 where: short stacking energy: -97.501 Base-Backbone interact. energy: 1.199 local terms energy: -123.936495 where: bonds (distance) C4'-P energy: -31.406 bonds (distance) P-C4' energy: -30.973 flat angles C4'-P-C4' energy: -23.097 flat angles P-C4'-P energy: -12.385 tors. eta vs tors. theta energy: -26.075 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: 9, replica: 3 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -345.280406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.280406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.419136 (E_RNA) where: Base-Base interactions energy: -219.487 where: short stacking energy: -98.400 Base-Backbone interact. energy: -0.555 local terms energy: -125.377726 where: bonds (distance) C4'-P energy: -27.964 bonds (distance) P-C4' energy: -32.545 flat angles C4'-P-C4' energy: -33.285 flat angles P-C4'-P energy: -13.728 tors. eta vs tors. theta energy: -17.855 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: 10, replica: 7 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -325.977863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.977863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.808839 (E_RNA) where: Base-Base interactions energy: -207.065 where: short stacking energy: -88.773 Base-Backbone interact. energy: 0.045 local terms energy: -119.788810 where: bonds (distance) C4'-P energy: -28.236 bonds (distance) P-C4' energy: -19.655 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -20.392 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: 1, replica: 6 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -583.231657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.231657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.402950 (E_RNA) where: Base-Base interactions energy: -413.947 where: short stacking energy: -175.514 Base-Backbone interact. energy: 3.192 local terms energy: -172.648531 where: bonds (distance) C4'-P energy: -31.157 bonds (distance) P-C4' energy: -30.728 flat angles C4'-P-C4' energy: -37.481 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -50.578 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: 4 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -534.328883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.328883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.735865 (E_RNA) where: Base-Base interactions energy: -357.312 where: short stacking energy: -157.796 Base-Backbone interact. energy: 0.374 local terms energy: -177.798459 where: bonds (distance) C4'-P energy: -33.748 bonds (distance) P-C4' energy: -36.636 flat angles C4'-P-C4' energy: -36.522 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -48.894 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: 8 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -466.232846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.232846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.271404 (E_RNA) where: Base-Base interactions energy: -310.540 where: short stacking energy: -147.280 Base-Backbone interact. energy: 0.012 local terms energy: -155.743261 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -31.822 flat angles C4'-P-C4' energy: -33.750 flat angles P-C4'-P energy: -24.666 tors. eta vs tors. theta energy: -39.151 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: 10 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -399.946690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.946690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.275825 (E_RNA) where: Base-Base interactions energy: -254.018 where: short stacking energy: -126.305 Base-Backbone interact. energy: 0.754 local terms energy: -147.011504 where: bonds (distance) C4'-P energy: -30.787 bonds (distance) P-C4' energy: -33.757 flat angles C4'-P-C4' energy: -34.479 flat angles P-C4'-P energy: -19.121 tors. eta vs tors. theta energy: -28.868 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -403.101848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.101848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.132762 (E_RNA) where: Base-Base interactions energy: -274.207 where: short stacking energy: -123.004 Base-Backbone interact. energy: 3.122 local terms energy: -132.047989 where: bonds (distance) C4'-P energy: -16.560 bonds (distance) P-C4' energy: -34.386 flat angles C4'-P-C4' energy: -34.044 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -27.008 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -372.099911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.099911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.194248 (E_RNA) where: Base-Base interactions energy: -234.330 where: short stacking energy: -124.217 Base-Backbone interact. energy: -0.152 local terms energy: -137.712121 where: bonds (distance) C4'-P energy: -33.572 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -14.596 tors. eta vs tors. theta energy: -35.390 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: 7, replica: 5 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -363.932531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.932531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.130581 (E_RNA) where: Base-Base interactions energy: -222.244 where: short stacking energy: -98.636 Base-Backbone interact. energy: -0.445 local terms energy: -141.442410 where: bonds (distance) C4'-P energy: -33.476 bonds (distance) P-C4' energy: -36.049 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -23.368 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -355.433543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.433543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.521744 (E_RNA) where: Base-Base interactions energy: -224.305 where: short stacking energy: -103.832 Base-Backbone interact. energy: -1.848 local terms energy: -129.369073 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -33.546 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -18.402 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: 9, replica: 3 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -345.294989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.294989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.349766 (E_RNA) where: Base-Base interactions energy: -227.134 where: short stacking energy: -99.399 Base-Backbone interact. energy: -0.705 local terms energy: -117.510866 where: bonds (distance) C4'-P energy: -19.059 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -17.184 tors. eta vs tors. theta energy: -24.612 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -348.980948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.980948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.290838 (E_RNA) where: Base-Base interactions energy: -225.530 where: short stacking energy: -93.422 Base-Backbone interact. energy: -0.345 local terms energy: -123.416295 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: -29.725 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -582.278249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.278249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.592417 (E_RNA) where: Base-Base interactions energy: -401.589 where: short stacking energy: -162.263 Base-Backbone interact. energy: -1.169 local terms energy: -179.834862 where: bonds (distance) C4'-P energy: -29.895 bonds (distance) P-C4' energy: -37.107 flat angles C4'-P-C4' energy: -41.563 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -47.387 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -541.647544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.647544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.974641 (E_RNA) where: Base-Base interactions energy: -364.547 where: short stacking energy: -162.715 Base-Backbone interact. energy: 0.830 local terms energy: -178.256860 where: bonds (distance) C4'-P energy: -33.277 bonds (distance) P-C4' energy: -40.767 flat angles C4'-P-C4' energy: -36.959 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -47.057 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -474.729888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.729888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.820695 (E_RNA) where: Base-Base interactions energy: -312.000 where: short stacking energy: -147.190 Base-Backbone interact. energy: -0.129 local terms energy: -162.690894 where: bonds (distance) C4'-P energy: -33.790 bonds (distance) P-C4' energy: -30.283 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -29.747 tors. eta vs tors. theta energy: -36.596 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -392.936327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.936327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.567215 (E_RNA) where: Base-Base interactions energy: -247.788 where: short stacking energy: -133.700 Base-Backbone interact. energy: -0.184 local terms energy: -145.594903 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -30.104 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -39.014 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -387.165737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.165737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.779841 (E_RNA) where: Base-Base interactions energy: -236.875 where: short stacking energy: -121.725 Base-Backbone interact. energy: 0.682 local terms energy: -151.586977 where: bonds (distance) C4'-P energy: -30.371 bonds (distance) P-C4' energy: -30.770 flat angles C4'-P-C4' energy: -36.419 flat angles P-C4'-P energy: -17.967 tors. eta vs tors. theta energy: -36.059 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: 1 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -394.170725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.170725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.264702 (E_RNA) where: Base-Base interactions energy: -253.624 where: short stacking energy: -129.863 Base-Backbone interact. energy: -0.329 local terms energy: -140.311536 where: bonds (distance) C4'-P energy: -30.740 bonds (distance) P-C4' energy: -34.553 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -16.345 tors. eta vs tors. theta energy: -30.317 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: 7, replica: 2 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -363.112961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.112961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.502993 (E_RNA) where: Base-Base interactions energy: -224.053 where: short stacking energy: -100.880 Base-Backbone interact. energy: -0.076 local terms energy: -139.373135 where: bonds (distance) C4'-P energy: -33.492 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -32.568 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -24.613 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -348.914364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.914364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.206065 (E_RNA) where: Base-Base interactions energy: -211.346 where: short stacking energy: -97.368 Base-Backbone interact. energy: -0.288 local terms energy: -137.572907 where: bonds (distance) C4'-P energy: -31.957 bonds (distance) P-C4' energy: -36.522 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -21.219 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: 9, replica: 7 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -374.281592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.281592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.407250 (E_RNA) where: Base-Base interactions energy: -258.179 where: short stacking energy: -112.909 Base-Backbone interact. energy: 0.176 local terms energy: -116.404246 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -16.876 tors. eta vs tors. theta energy: -19.381 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: 10, replica: 3 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -319.778189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.778189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.809491 (E_RNA) where: Base-Base interactions energy: -185.282 where: short stacking energy: -91.297 Base-Backbone interact. energy: -0.259 local terms energy: -135.268495 where: bonds (distance) C4'-P energy: -35.194 bonds (distance) P-C4' energy: -33.044 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -16.856 tors. eta vs tors. theta energy: -21.982 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: 1, replica: 6 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -572.346146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.346146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.378362 (E_RNA) where: Base-Base interactions energy: -404.734 where: short stacking energy: -163.680 Base-Backbone interact. energy: 2.390 local terms energy: -170.034733 where: bonds (distance) C4'-P energy: -31.330 bonds (distance) P-C4' energy: -31.833 flat angles C4'-P-C4' energy: -42.536 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -44.158 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -526.015854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.015854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.321370 (E_RNA) where: Base-Base interactions energy: -340.375 where: short stacking energy: -158.209 Base-Backbone interact. energy: -2.083 local terms energy: -183.863136 where: bonds (distance) C4'-P energy: -38.013 bonds (distance) P-C4' energy: -37.826 flat angles C4'-P-C4' energy: -37.076 flat angles P-C4'-P energy: -27.077 tors. eta vs tors. theta energy: -43.871 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -472.913083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.913083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.141277 (E_RNA) where: Base-Base interactions energy: -302.580 where: short stacking energy: -144.317 Base-Backbone interact. energy: 0.079 local terms energy: -170.639870 where: bonds (distance) C4'-P energy: -31.754 bonds (distance) P-C4' energy: -30.723 flat angles C4'-P-C4' energy: -38.988 flat angles P-C4'-P energy: -26.197 tors. eta vs tors. theta energy: -42.977 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: 9 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -436.154741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.154741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.263095 (E_RNA) where: Base-Base interactions energy: -277.638 where: short stacking energy: -137.484 Base-Backbone interact. energy: -0.876 local terms energy: -157.749288 where: bonds (distance) C4'-P energy: -33.059 bonds (distance) P-C4' energy: -32.026 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -42.082 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -389.030278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.030278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.108217 (E_RNA) where: Base-Base interactions energy: -243.164 where: short stacking energy: -127.156 Base-Backbone interact. energy: -0.115 local terms energy: -145.829136 where: bonds (distance) C4'-P energy: -33.303 bonds (distance) P-C4' energy: -35.150 flat angles C4'-P-C4' energy: -29.164 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -29.367 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -373.941532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.941532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.085568 (E_RNA) where: Base-Base interactions energy: -239.867 where: short stacking energy: -116.803 Base-Backbone interact. energy: -0.297 local terms energy: -133.922050 where: bonds (distance) C4'-P energy: -26.054 bonds (distance) P-C4' energy: -35.143 flat angles C4'-P-C4' energy: -32.761 flat angles P-C4'-P energy: -15.879 tors. eta vs tors. theta energy: -24.085 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -361.953269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.953269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.128501 (E_RNA) where: Base-Base interactions energy: -234.352 where: short stacking energy: -107.758 Base-Backbone interact. energy: 3.277 local terms energy: -131.053433 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -30.834 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -20.815 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: 8, replica: 5 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -362.552191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.552191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.552191 (E_RNA) where: Base-Base interactions energy: -221.873 where: short stacking energy: -102.318 Base-Backbone interact. energy: -0.138 local terms energy: -140.540530 where: bonds (distance) C4'-P energy: -29.255 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -37.077 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: -25.362 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: 9, replica: 7 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -332.593792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.593792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.681997 (E_RNA) where: Base-Base interactions energy: -211.987 where: short stacking energy: -93.447 Base-Backbone interact. energy: -0.305 local terms energy: -120.390583 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -31.747 flat angles C4'-P-C4' energy: -35.239 flat angles P-C4'-P energy: -15.700 tors. eta vs tors. theta energy: -11.254 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: 10, replica: 3 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -316.841859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.841859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.538315 (E_RNA) where: Base-Base interactions energy: -198.688 where: short stacking energy: -90.550 Base-Backbone interact. energy: -0.468 local terms energy: -118.382914 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -31.484 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -12.255 tors. eta vs tors. theta energy: -18.027 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -584.608874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.608874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.643400 (E_RNA) where: Base-Base interactions energy: -411.728 where: short stacking energy: -168.119 Base-Backbone interact. energy: -1.366 local terms energy: -171.549089 where: bonds (distance) C4'-P energy: -30.373 bonds (distance) P-C4' energy: -32.286 flat angles C4'-P-C4' energy: -43.362 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -43.007 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -538.664070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.664070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.710814 (E_RNA) where: Base-Base interactions energy: -358.836 where: short stacking energy: -160.154 Base-Backbone interact. energy: 0.847 local terms energy: -180.722387 where: bonds (distance) C4'-P energy: -36.171 bonds (distance) P-C4' energy: -34.676 flat angles C4'-P-C4' energy: -34.787 flat angles P-C4'-P energy: -35.946 tors. eta vs tors. theta energy: -39.143 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: 8 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -491.515247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.515247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.620875 (E_RNA) where: Base-Base interactions energy: -324.515 where: short stacking energy: -141.214 Base-Backbone interact. energy: -0.072 local terms energy: -167.034711 where: bonds (distance) C4'-P energy: -35.827 bonds (distance) P-C4' energy: -32.975 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -26.335 tors. eta vs tors. theta energy: -39.552 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -420.685618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.685618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.769796 (E_RNA) where: Base-Base interactions energy: -266.064 where: short stacking energy: -127.587 Base-Backbone interact. energy: -0.709 local terms energy: -153.996930 where: bonds (distance) C4'-P energy: -30.078 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -37.662 flat angles P-C4'-P energy: -26.467 tors. eta vs tors. theta energy: -31.197 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -387.754151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.754151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.118036 (E_RNA) where: Base-Base interactions energy: -239.406 where: short stacking energy: -121.457 Base-Backbone interact. energy: -0.074 local terms energy: -148.638865 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -38.082 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -29.181 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -362.538085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.538085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.633086 (E_RNA) where: Base-Base interactions energy: -223.288 where: short stacking energy: -110.619 Base-Backbone interact. energy: -1.490 local terms energy: -137.854470 where: bonds (distance) C4'-P energy: -30.073 bonds (distance) P-C4' energy: -30.189 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -29.250 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: 7, replica: 5 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -361.759459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.759459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.983272 (E_RNA) where: Base-Base interactions energy: -234.439 where: short stacking energy: -122.748 Base-Backbone interact. energy: -0.208 local terms energy: -127.336335 where: bonds (distance) C4'-P energy: -31.909 bonds (distance) P-C4' energy: -17.502 flat angles C4'-P-C4' energy: -35.259 flat angles P-C4'-P energy: -15.949 tors. eta vs tors. theta energy: -26.718 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -346.763437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.763437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.327217 (E_RNA) where: Base-Base interactions energy: -208.880 where: short stacking energy: -93.905 Base-Backbone interact. energy: -0.694 local terms energy: -137.752695 where: bonds (distance) C4'-P energy: -26.933 bonds (distance) P-C4' energy: -35.100 flat angles C4'-P-C4' energy: -25.672 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -28.072 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: 9, replica: 7 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -337.244974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.244974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.703509 (E_RNA) where: Base-Base interactions energy: -222.892 where: short stacking energy: -111.266 Base-Backbone interact. energy: -0.170 local terms energy: -114.641043 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -31.315 flat angles C4'-P-C4' energy: -27.220 flat angles P-C4'-P energy: -10.595 tors. eta vs tors. theta energy: -21.499 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: 10, replica: 3 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -314.425313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.425313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.525605 (E_RNA) where: Base-Base interactions energy: -194.494 where: short stacking energy: -87.558 Base-Backbone interact. energy: -0.896 local terms energy: -121.135652 where: bonds (distance) C4'-P energy: -34.478 bonds (distance) P-C4' energy: -35.686 flat angles C4'-P-C4' energy: -26.006 flat angles P-C4'-P energy: -12.797 tors. eta vs tors. theta energy: -12.169 Dist. restrs. and SS energy: 2.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -588.989680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.989680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.014437 (E_RNA) where: Base-Base interactions energy: -412.979 where: short stacking energy: -166.360 Base-Backbone interact. energy: -1.158 local terms energy: -174.877442 where: bonds (distance) C4'-P energy: -28.770 bonds (distance) P-C4' energy: -38.664 flat angles C4'-P-C4' energy: -36.892 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -47.422 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: 8 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -508.595156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.595156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.634798 (E_RNA) where: Base-Base interactions energy: -336.000 where: short stacking energy: -163.114 Base-Backbone interact. energy: -1.249 local terms energy: -171.386006 where: bonds (distance) C4'-P energy: -31.580 bonds (distance) P-C4' energy: -33.421 flat angles C4'-P-C4' energy: -37.700 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -46.464 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: 4 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -519.041119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.041119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.244894 (E_RNA) where: Base-Base interactions energy: -354.228 where: short stacking energy: -152.902 Base-Backbone interact. energy: -0.110 local terms energy: -164.907289 where: bonds (distance) C4'-P energy: -30.964 bonds (distance) P-C4' energy: -23.452 flat angles C4'-P-C4' energy: -39.529 flat angles P-C4'-P energy: -30.946 tors. eta vs tors. theta energy: -40.016 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: 9 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -408.055773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.055773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.069853 (E_RNA) where: Base-Base interactions energy: -257.674 where: short stacking energy: -130.694 Base-Backbone interact. energy: -0.164 local terms energy: -150.232523 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -30.936 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -35.214 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -391.654073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.654073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.778262 (E_RNA) where: Base-Base interactions energy: -250.891 where: short stacking energy: -127.797 Base-Backbone interact. energy: 3.940 local terms energy: -144.826936 where: bonds (distance) C4'-P energy: -31.622 bonds (distance) P-C4' energy: -23.713 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -25.687 tors. eta vs tors. theta energy: -34.496 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -376.143616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.143616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.461421 (E_RNA) where: Base-Base interactions energy: -231.081 where: short stacking energy: -101.509 Base-Backbone interact. energy: -0.181 local terms energy: -145.198621 where: bonds (distance) C4'-P energy: -34.143 bonds (distance) P-C4' energy: -31.489 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -24.344 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -362.478757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.478757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.485161 (E_RNA) where: Base-Base interactions energy: -230.029 where: short stacking energy: -81.923 Base-Backbone interact. energy: 0.038 local terms energy: -132.494096 where: bonds (distance) C4'-P energy: -19.769 bonds (distance) P-C4' energy: -31.469 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -24.718 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -345.481481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.481481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.640869 (E_RNA) where: Base-Base interactions energy: -214.292 where: short stacking energy: -100.263 Base-Backbone interact. energy: -0.308 local terms energy: -131.041020 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -24.032 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: 9, replica: 7 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -331.426194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.426194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.623560 (E_RNA) where: Base-Base interactions energy: -210.915 where: short stacking energy: -97.426 Base-Backbone interact. energy: -1.115 local terms energy: -119.593139 where: bonds (distance) C4'-P energy: -23.330 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -17.375 tors. eta vs tors. theta energy: -22.667 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -351.112910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.112910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.342893 (E_RNA) where: Base-Base interactions energy: -216.258 where: short stacking energy: -103.251 Base-Backbone interact. energy: -0.536 local terms energy: -134.549310 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -30.863 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -28.051 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: 1, replica: 6 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -591.335455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.335455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.625011 (E_RNA) where: Base-Base interactions energy: -402.711 where: short stacking energy: -162.067 Base-Backbone interact. energy: -0.904 local terms energy: -188.010190 where: bonds (distance) C4'-P energy: -31.372 bonds (distance) P-C4' energy: -40.589 flat angles C4'-P-C4' energy: -38.120 flat angles P-C4'-P energy: -26.515 tors. eta vs tors. theta energy: -51.415 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: 8 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -488.821171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.821171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.911373 (E_RNA) where: Base-Base interactions energy: -325.021 where: short stacking energy: -150.998 Base-Backbone interact. energy: -0.450 local terms energy: -163.440343 where: bonds (distance) C4'-P energy: -31.737 bonds (distance) P-C4' energy: -30.722 flat angles C4'-P-C4' energy: -36.036 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -41.598 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: 4 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -531.202875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.202875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.202875 (E_RNA) where: Base-Base interactions energy: -354.711 where: short stacking energy: -147.483 Base-Backbone interact. energy: 1.160 local terms energy: -177.651562 where: bonds (distance) C4'-P energy: -35.841 bonds (distance) P-C4' energy: -35.512 flat angles C4'-P-C4' energy: -35.130 flat angles P-C4'-P energy: -27.239 tors. eta vs tors. theta energy: -43.928 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: 4, replica: 9 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -397.114269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.114269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.153221 (E_RNA) where: Base-Base interactions energy: -257.935 where: short stacking energy: -126.069 Base-Backbone interact. energy: 5.763 local terms energy: -144.981503 where: bonds (distance) C4'-P energy: -32.824 bonds (distance) P-C4' energy: -33.536 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -28.092 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -388.215360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.215360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.479423 (E_RNA) where: Base-Base interactions energy: -236.685 where: short stacking energy: -108.662 Base-Backbone interact. energy: 0.213 local terms energy: -152.007791 where: bonds (distance) C4'-P energy: -32.877 bonds (distance) P-C4' energy: -36.450 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -29.024 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -364.148305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.148305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.318846 (E_RNA) where: Base-Base interactions energy: -223.024 where: short stacking energy: -106.609 Base-Backbone interact. energy: -1.053 local terms energy: -140.242105 where: bonds (distance) C4'-P energy: -34.825 bonds (distance) P-C4' energy: -28.712 flat angles C4'-P-C4' energy: -25.838 flat angles P-C4'-P energy: -27.088 tors. eta vs tors. theta energy: -23.778 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -387.615434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.615434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.888595 (E_RNA) where: Base-Base interactions energy: -234.664 where: short stacking energy: -115.299 Base-Backbone interact. energy: -0.466 local terms energy: -152.757967 where: bonds (distance) C4'-P energy: -31.029 bonds (distance) P-C4' energy: -33.326 flat angles C4'-P-C4' energy: -35.609 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -32.026 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: 1 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -353.445701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.445701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.473931 (E_RNA) where: Base-Base interactions energy: -217.348 where: short stacking energy: -106.807 Base-Backbone interact. energy: 0.232 local terms energy: -136.357388 where: bonds (distance) C4'-P energy: -35.509 bonds (distance) P-C4' energy: -32.182 flat angles C4'-P-C4' energy: -25.958 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -19.610 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -339.498894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.498894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.664502 (E_RNA) where: Base-Base interactions energy: -213.512 where: short stacking energy: -100.634 Base-Backbone interact. energy: -0.600 local terms energy: -125.552398 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -23.763 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: 10, replica: 7 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -328.795096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.795096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.524567 (E_RNA) where: Base-Base interactions energy: -201.080 where: short stacking energy: -93.354 Base-Backbone interact. energy: -0.216 local terms energy: -128.228656 where: bonds (distance) C4'-P energy: -27.003 bonds (distance) P-C4' energy: -20.642 flat angles C4'-P-C4' energy: -34.143 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -25.626 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: 1, replica: 6 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -592.632089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.632089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.670983 (E_RNA) where: Base-Base interactions energy: -407.847 where: short stacking energy: -170.340 Base-Backbone interact. energy: -0.797 local terms energy: -184.027541 where: bonds (distance) C4'-P energy: -33.199 bonds (distance) P-C4' energy: -39.495 flat angles C4'-P-C4' energy: -38.516 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -49.472 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: 2, replica: 4 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -541.130865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.130865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.390298 (E_RNA) where: Base-Base interactions energy: -371.712 where: short stacking energy: -159.978 Base-Backbone interact. energy: -0.634 local terms energy: -169.044164 where: bonds (distance) C4'-P energy: -30.511 bonds (distance) P-C4' energy: -35.086 flat angles C4'-P-C4' energy: -37.878 flat angles P-C4'-P energy: -27.443 tors. eta vs tors. theta energy: -38.126 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -481.216629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.216629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.306010 (E_RNA) where: Base-Base interactions energy: -319.245 where: short stacking energy: -143.011 Base-Backbone interact. energy: 1.578 local terms energy: -163.639309 where: bonds (distance) C4'-P energy: -33.344 bonds (distance) P-C4' energy: -35.637 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -27.187 tors. eta vs tors. theta energy: -37.886 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -406.778137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.778137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.918422 (E_RNA) where: Base-Base interactions energy: -253.301 where: short stacking energy: -121.271 Base-Backbone interact. energy: 0.175 local terms energy: -153.792631 where: bonds (distance) C4'-P energy: -34.448 bonds (distance) P-C4' energy: -33.695 flat angles C4'-P-C4' energy: -35.021 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -29.544 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -410.399777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.399777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.566922 (E_RNA) where: Base-Base interactions energy: -266.982 where: short stacking energy: -115.878 Base-Backbone interact. energy: -0.777 local terms energy: -142.807971 where: bonds (distance) C4'-P energy: -31.055 bonds (distance) P-C4' energy: -32.789 flat angles C4'-P-C4' energy: -33.270 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: -27.164 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -366.255020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.255020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.452794 (E_RNA) where: Base-Base interactions energy: -226.473 where: short stacking energy: -103.511 Base-Backbone interact. energy: -0.417 local terms energy: -139.562220 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -34.661 flat angles C4'-P-C4' energy: -35.586 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -20.697 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -384.279228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.279228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.342285 (E_RNA) where: Base-Base interactions energy: -241.309 where: short stacking energy: -112.879 Base-Backbone interact. energy: -0.048 local terms energy: -142.984401 where: bonds (distance) C4'-P energy: -30.252 bonds (distance) P-C4' energy: -30.612 flat angles C4'-P-C4' energy: -35.576 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -21.393 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: 8, replica: 1 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -361.771739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.771739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.964245 (E_RNA) where: Base-Base interactions energy: -227.435 where: short stacking energy: -113.958 Base-Backbone interact. energy: 0.545 local terms energy: -135.074137 where: bonds (distance) C4'-P energy: -23.194 bonds (distance) P-C4' energy: -33.749 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -27.181 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -332.169003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.169003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.542386 (E_RNA) where: Base-Base interactions energy: -215.096 where: short stacking energy: -100.123 Base-Backbone interact. energy: 0.256 local terms energy: -117.702333 where: bonds (distance) C4'-P energy: -18.340 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -36.095 flat angles P-C4'-P energy: -17.121 tors. eta vs tors. theta energy: -18.198 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -333.057960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.057960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.147793 (E_RNA) where: Base-Base interactions energy: -209.555 where: short stacking energy: -90.871 Base-Backbone interact. energy: -0.799 local terms energy: -122.793534 where: bonds (distance) C4'-P energy: -27.235 bonds (distance) P-C4' energy: -28.919 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -17.591 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: 1, replica: 6 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -583.253861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.253861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.253861 (E_RNA) where: Base-Base interactions energy: -399.647 where: short stacking energy: -168.085 Base-Backbone interact. energy: 1.287 local terms energy: -184.894032 where: bonds (distance) C4'-P energy: -31.806 bonds (distance) P-C4' energy: -36.121 flat angles C4'-P-C4' energy: -40.009 flat angles P-C4'-P energy: -27.220 tors. eta vs tors. theta energy: -49.739 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: 4 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -541.130830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.130830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.523350 (E_RNA) where: Base-Base interactions energy: -372.065 where: short stacking energy: -171.206 Base-Backbone interact. energy: -0.209 local terms energy: -169.248813 where: bonds (distance) C4'-P energy: -29.598 bonds (distance) P-C4' energy: -34.810 flat angles C4'-P-C4' energy: -35.284 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -44.861 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -480.797761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.797761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.820539 (E_RNA) where: Base-Base interactions energy: -325.946 where: short stacking energy: -133.630 Base-Backbone interact. energy: -0.159 local terms energy: -154.715255 where: bonds (distance) C4'-P energy: -29.173 bonds (distance) P-C4' energy: -33.253 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -25.700 tors. eta vs tors. theta energy: -36.955 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -405.702835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.702835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.794794 (E_RNA) where: Base-Base interactions energy: -238.892 where: short stacking energy: -118.932 Base-Backbone interact. energy: 0.123 local terms energy: -167.026456 where: bonds (distance) C4'-P energy: -32.218 bonds (distance) P-C4' energy: -35.916 flat angles C4'-P-C4' energy: -36.350 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -39.257 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: 5, replica: 2 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -434.949013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.949013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.069607 (E_RNA) where: Base-Base interactions energy: -276.573 where: short stacking energy: -129.876 Base-Backbone interact. energy: -2.638 local terms energy: -155.859029 where: bonds (distance) C4'-P energy: -35.552 bonds (distance) P-C4' energy: -31.563 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -33.399 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -415.904035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.904035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.186357 (E_RNA) where: Base-Base interactions energy: -272.225 where: short stacking energy: -121.694 Base-Backbone interact. energy: 1.059 local terms energy: -145.020438 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -28.919 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -29.434 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: 1 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -388.249891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.249891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.314933 (E_RNA) where: Base-Base interactions energy: -239.252 where: short stacking energy: -119.307 Base-Backbone interact. energy: -0.631 local terms energy: -148.431918 where: bonds (distance) C4'-P energy: -35.335 bonds (distance) P-C4' energy: -35.193 flat angles C4'-P-C4' energy: -33.758 flat angles P-C4'-P energy: -15.415 tors. eta vs tors. theta energy: -28.731 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: 8, replica: 5 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -344.773806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.773806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.146406 (E_RNA) where: Base-Base interactions energy: -221.270 where: short stacking energy: -106.166 Base-Backbone interact. energy: 4.280 local terms energy: -128.156472 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -28.285 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -23.812 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: 9, replica: 3 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -341.375200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.375200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.473286 (E_RNA) where: Base-Base interactions energy: -206.627 where: short stacking energy: -90.617 Base-Backbone interact. energy: 1.332 local terms energy: -136.178826 where: bonds (distance) C4'-P energy: -30.469 bonds (distance) P-C4' energy: -39.459 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -16.347 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: 10, replica: 7 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -332.889076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.889076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.013365 (E_RNA) where: Base-Base interactions energy: -199.147 where: short stacking energy: -95.926 Base-Backbone interact. energy: -0.967 local terms energy: -132.898932 where: bonds (distance) C4'-P energy: -24.432 bonds (distance) P-C4' energy: -30.506 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -21.103 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: 1, replica: 6 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -568.477240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.477240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.676510 (E_RNA) where: Base-Base interactions energy: -387.344 where: short stacking energy: -156.662 Base-Backbone interact. energy: -0.496 local terms energy: -180.836358 where: bonds (distance) C4'-P energy: -30.855 bonds (distance) P-C4' energy: -41.646 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -28.591 tors. eta vs tors. theta energy: -47.628 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: 4 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -551.461119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.461119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.890146 (E_RNA) where: Base-Base interactions energy: -372.684 where: short stacking energy: -166.652 Base-Backbone interact. energy: -0.226 local terms energy: -178.980114 where: bonds (distance) C4'-P energy: -27.061 bonds (distance) P-C4' energy: -36.374 flat angles C4'-P-C4' energy: -39.871 flat angles P-C4'-P energy: -26.972 tors. eta vs tors. theta energy: -48.701 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: 8 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -489.776856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.776856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.849573 (E_RNA) where: Base-Base interactions energy: -330.117 where: short stacking energy: -148.537 Base-Backbone interact. energy: -0.718 local terms energy: -159.014203 where: bonds (distance) C4'-P energy: -31.104 bonds (distance) P-C4' energy: -30.597 flat angles C4'-P-C4' energy: -37.318 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -38.113 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -432.406890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.406890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.810164 (E_RNA) where: Base-Base interactions energy: -285.275 where: short stacking energy: -140.234 Base-Backbone interact. energy: 0.390 local terms energy: -147.925450 where: bonds (distance) C4'-P energy: -32.648 bonds (distance) P-C4' energy: -30.769 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -36.340 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -396.954203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.954203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.356697 (E_RNA) where: Base-Base interactions energy: -240.810 where: short stacking energy: -123.704 Base-Backbone interact. energy: 0.951 local terms energy: -157.497736 where: bonds (distance) C4'-P energy: -34.351 bonds (distance) P-C4' energy: -34.773 flat angles C4'-P-C4' energy: -36.427 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -31.677 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -396.840248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.840248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.932204 (E_RNA) where: Base-Base interactions energy: -251.524 where: short stacking energy: -109.816 Base-Backbone interact. energy: -0.161 local terms energy: -145.247116 where: bonds (distance) C4'-P energy: -37.351 bonds (distance) P-C4' energy: -32.772 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -24.421 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: 7, replica: 1 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -375.714173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.714173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.787392 (E_RNA) where: Base-Base interactions energy: -234.075 where: short stacking energy: -114.925 Base-Backbone interact. energy: 0.293 local terms energy: -142.005685 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -31.540 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: 8, replica: 3 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -360.840708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.840708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.560308 (E_RNA) where: Base-Base interactions energy: -226.510 where: short stacking energy: -114.365 Base-Backbone interact. energy: -1.055 local terms energy: -133.995375 where: bonds (distance) C4'-P energy: -29.150 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -23.585 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -343.773387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.773387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.096851 (E_RNA) where: Base-Base interactions energy: -219.426 where: short stacking energy: -90.984 Base-Backbone interact. energy: 2.448 local terms energy: -127.118863 where: bonds (distance) C4'-P energy: -28.244 bonds (distance) P-C4' energy: -40.083 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -6.197 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: 93 Temperature: 1.350000 Total energy: -335.733770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.733770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.816805 (E_RNA) where: Base-Base interactions energy: -223.481 where: short stacking energy: -93.477 Base-Backbone interact. energy: -0.092 local terms energy: -112.243047 where: bonds (distance) C4'-P energy: -26.862 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -7.576 tors. eta vs tors. theta energy: -14.103 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: 1, replica: 4 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -564.607217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.607217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.002779 (E_RNA) where: Base-Base interactions energy: -379.784 where: short stacking energy: -177.125 Base-Backbone interact. energy: -0.415 local terms energy: -184.803400 where: bonds (distance) C4'-P energy: -35.853 bonds (distance) P-C4' energy: -38.109 flat angles C4'-P-C4' energy: -40.328 flat angles P-C4'-P energy: -18.292 tors. eta vs tors. theta energy: -52.222 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -572.817624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.817624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.828725 (E_RNA) where: Base-Base interactions energy: -399.224 where: short stacking energy: -152.076 Base-Backbone interact. energy: -0.948 local terms energy: -172.657350 where: bonds (distance) C4'-P energy: -32.949 bonds (distance) P-C4' energy: -32.588 flat angles C4'-P-C4' energy: -36.352 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -52.206 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -488.535751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.535751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.753939 (E_RNA) where: Base-Base interactions energy: -323.547 where: short stacking energy: -149.272 Base-Backbone interact. energy: -1.302 local terms energy: -163.904603 where: bonds (distance) C4'-P energy: -26.712 bonds (distance) P-C4' energy: -35.165 flat angles C4'-P-C4' energy: -36.391 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -41.105 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -444.977219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.977219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.109929 (E_RNA) where: Base-Base interactions energy: -286.552 where: short stacking energy: -143.316 Base-Backbone interact. energy: -0.233 local terms energy: -158.324760 where: bonds (distance) C4'-P energy: -30.235 bonds (distance) P-C4' energy: -31.726 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -26.267 tors. eta vs tors. theta energy: -37.551 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -396.277919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.277919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.290451 (E_RNA) where: Base-Base interactions energy: -237.425 where: short stacking energy: -125.857 Base-Backbone interact. energy: -0.055 local terms energy: -158.810859 where: bonds (distance) C4'-P energy: -35.372 bonds (distance) P-C4' energy: -32.323 flat angles C4'-P-C4' energy: -33.847 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -33.451 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -370.870286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.870286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.089900 (E_RNA) where: Base-Base interactions energy: -230.895 where: short stacking energy: -115.788 Base-Backbone interact. energy: -0.328 local terms energy: -139.866928 where: bonds (distance) C4'-P energy: -30.136 bonds (distance) P-C4' energy: -30.945 flat angles C4'-P-C4' energy: -34.769 flat angles P-C4'-P energy: -14.112 tors. eta vs tors. theta energy: -29.904 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -358.968562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.968562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.201984 (E_RNA) where: Base-Base interactions energy: -217.174 where: short stacking energy: -104.435 Base-Backbone interact. energy: 0.108 local terms energy: -142.135589 where: bonds (distance) C4'-P energy: -32.483 bonds (distance) P-C4' energy: -32.118 flat angles C4'-P-C4' energy: -28.317 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -24.336 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -354.722311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.722311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.864694 (E_RNA) where: Base-Base interactions energy: -228.278 where: short stacking energy: -108.876 Base-Backbone interact. energy: -0.401 local terms energy: -126.185823 where: bonds (distance) C4'-P energy: -27.942 bonds (distance) P-C4' energy: -36.363 flat angles C4'-P-C4' energy: -27.735 flat angles P-C4'-P energy: -14.406 tors. eta vs tors. theta energy: -19.740 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: 9, replica: 7 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -328.484621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.484621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.888351 (E_RNA) where: Base-Base interactions energy: -212.497 where: short stacking energy: -97.571 Base-Backbone interact. energy: -0.377 local terms energy: -116.013930 where: bonds (distance) C4'-P energy: -26.071 bonds (distance) P-C4' energy: -18.279 flat angles C4'-P-C4' energy: -28.991 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -23.878 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: 10, replica: 5 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -339.737165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.737165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.795006 (E_RNA) where: Base-Base interactions energy: -206.938 where: short stacking energy: -88.478 Base-Backbone interact. energy: 0.062 local terms energy: -132.919167 where: bonds (distance) C4'-P energy: -34.175 bonds (distance) P-C4' energy: -21.976 flat angles C4'-P-C4' energy: -24.840 flat angles P-C4'-P energy: -25.962 tors. eta vs tors. theta energy: -25.967 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -554.615722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.615722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.710937 (E_RNA) where: Base-Base interactions energy: -367.775 where: short stacking energy: -168.971 Base-Backbone interact. energy: 0.017 local terms energy: -186.953006 where: bonds (distance) C4'-P energy: -36.346 bonds (distance) P-C4' energy: -38.105 flat angles C4'-P-C4' energy: -37.704 flat angles P-C4'-P energy: -30.738 tors. eta vs tors. theta energy: -44.060 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: 6 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -565.050999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.050999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.321131 (E_RNA) where: Base-Base interactions energy: -390.684 where: short stacking energy: -161.018 Base-Backbone interact. energy: -0.564 local terms energy: -174.073288 where: bonds (distance) C4'-P energy: -31.394 bonds (distance) P-C4' energy: -35.865 flat angles C4'-P-C4' energy: -37.052 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -47.957 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: 8 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -470.950463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.950463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.971093 (E_RNA) where: Base-Base interactions energy: -312.619 where: short stacking energy: -141.511 Base-Backbone interact. energy: 0.753 local terms energy: -159.104682 where: bonds (distance) C4'-P energy: -36.239 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -42.447 flat angles P-C4'-P energy: -14.848 tors. eta vs tors. theta energy: -37.034 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -424.455065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.455065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.531053 (E_RNA) where: Base-Base interactions energy: -281.193 where: short stacking energy: -137.700 Base-Backbone interact. energy: -0.289 local terms energy: -143.049423 where: bonds (distance) C4'-P energy: -30.557 bonds (distance) P-C4' energy: -31.989 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -14.764 tors. eta vs tors. theta energy: -36.873 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -384.543004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.543004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.654177 (E_RNA) where: Base-Base interactions energy: -239.153 where: short stacking energy: -117.978 Base-Backbone interact. energy: -0.651 local terms energy: -144.850662 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -31.902 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -33.763 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: 1 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -366.301411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.301411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.405261 (E_RNA) where: Base-Base interactions energy: -235.172 where: short stacking energy: -107.236 Base-Backbone interact. energy: -0.391 local terms energy: -130.842133 where: bonds (distance) C4'-P energy: -27.227 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -22.453 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -362.154143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.154143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.517114 (E_RNA) where: Base-Base interactions energy: -216.095 where: short stacking energy: -102.842 Base-Backbone interact. energy: -0.626 local terms energy: -145.795259 where: bonds (distance) C4'-P energy: -31.039 bonds (distance) P-C4' energy: -36.232 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -26.441 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: 8, replica: 7 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -354.479321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.479321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.487710 (E_RNA) where: Base-Base interactions energy: -231.304 where: short stacking energy: -109.660 Base-Backbone interact. energy: -1.169 local terms energy: -122.014220 where: bonds (distance) C4'-P energy: -30.146 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -23.860 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -19.290 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -334.861276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.861276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.956887 (E_RNA) where: Base-Base interactions energy: -199.151 where: short stacking energy: -89.164 Base-Backbone interact. energy: -0.326 local terms energy: -135.480758 where: bonds (distance) C4'-P energy: -30.812 bonds (distance) P-C4' energy: -39.361 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -15.445 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -329.491377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.491377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.631029 (E_RNA) where: Base-Base interactions energy: -203.538 where: short stacking energy: -85.146 Base-Backbone interact. energy: -0.488 local terms energy: -125.605016 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -20.252 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: 1, replica: 6 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -582.154620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.154620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.188795 (E_RNA) where: Base-Base interactions energy: -411.212 where: short stacking energy: -166.198 Base-Backbone interact. energy: 0.093 local terms energy: -171.069937 where: bonds (distance) C4'-P energy: -32.710 bonds (distance) P-C4' energy: -38.302 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -46.689 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: 4 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -543.146819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.146819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.154861 (E_RNA) where: Base-Base interactions energy: -364.641 where: short stacking energy: -157.963 Base-Backbone interact. energy: -0.257 local terms energy: -178.256998 where: bonds (distance) C4'-P energy: -32.658 bonds (distance) P-C4' energy: -30.940 flat angles C4'-P-C4' energy: -38.383 flat angles P-C4'-P energy: -28.557 tors. eta vs tors. theta energy: -47.718 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -473.647899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.647899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.682571 (E_RNA) where: Base-Base interactions energy: -316.440 where: short stacking energy: -147.412 Base-Backbone interact. energy: -0.166 local terms energy: -157.075928 where: bonds (distance) C4'-P energy: -30.849 bonds (distance) P-C4' energy: -32.358 flat angles C4'-P-C4' energy: -33.447 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -38.667 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -419.129077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.129077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.129077 (E_RNA) where: Base-Base interactions energy: -266.593 where: short stacking energy: -120.362 Base-Backbone interact. energy: -0.479 local terms energy: -152.057237 where: bonds (distance) C4'-P energy: -34.260 bonds (distance) P-C4' energy: -34.948 flat angles C4'-P-C4' energy: -34.135 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -28.692 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: 5, replica: 1 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -396.410203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.410203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.555636 (E_RNA) where: Base-Base interactions energy: -245.675 where: short stacking energy: -125.092 Base-Backbone interact. energy: 0.124 local terms energy: -151.004707 where: bonds (distance) C4'-P energy: -32.043 bonds (distance) P-C4' energy: -32.583 flat angles C4'-P-C4' energy: -40.493 flat angles P-C4'-P energy: -16.784 tors. eta vs tors. theta energy: -29.102 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -375.551120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.551120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.672409 (E_RNA) where: Base-Base interactions energy: -233.718 where: short stacking energy: -118.972 Base-Backbone interact. energy: -0.385 local terms energy: -141.570245 where: bonds (distance) C4'-P energy: -36.419 bonds (distance) P-C4' energy: -37.575 flat angles C4'-P-C4' energy: -21.063 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -23.883 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -355.656540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.656540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.934010 (E_RNA) where: Base-Base interactions energy: -226.632 where: short stacking energy: -114.349 Base-Backbone interact. energy: -0.441 local terms energy: -128.860701 where: bonds (distance) C4'-P energy: -30.199 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -20.859 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -347.857708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.857708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.508872 (E_RNA) where: Base-Base interactions energy: -227.327 where: short stacking energy: -112.083 Base-Backbone interact. energy: -0.555 local terms energy: -120.626830 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -24.307 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -23.226 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -349.331873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.331873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.472036 (E_RNA) where: Base-Base interactions energy: -218.353 where: short stacking energy: -97.458 Base-Backbone interact. energy: -0.883 local terms energy: -130.236040 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -32.203 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -26.342 tors. eta vs tors. theta energy: -18.110 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: 10, replica: 5 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -337.045189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.045189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.388711 (E_RNA) where: Base-Base interactions energy: -207.756 where: short stacking energy: -82.997 Base-Backbone interact. energy: 1.028 local terms energy: -130.660504 where: bonds (distance) C4'-P energy: -31.425 bonds (distance) P-C4' energy: -33.626 flat angles C4'-P-C4' energy: -25.283 flat angles P-C4'-P energy: -24.342 tors. eta vs tors. theta energy: -15.984 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: 1, replica: 6 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -572.439922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.439922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.827568 (E_RNA) where: Base-Base interactions energy: -393.448 where: short stacking energy: -172.536 Base-Backbone interact. energy: -0.317 local terms energy: -179.063442 where: bonds (distance) C4'-P energy: -32.356 bonds (distance) P-C4' energy: -38.631 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -49.575 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -540.601590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.601590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.695257 (E_RNA) where: Base-Base interactions energy: -369.689 where: short stacking energy: -155.839 Base-Backbone interact. energy: -0.519 local terms energy: -170.487671 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -36.724 flat angles C4'-P-C4' energy: -39.345 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -45.532 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -479.825233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.825233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.264741 (E_RNA) where: Base-Base interactions energy: -331.050 where: short stacking energy: -145.049 Base-Backbone interact. energy: -0.495 local terms energy: -148.720400 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -29.810 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -37.771 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: 4, replica: 1 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -413.185710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.185710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.343933 (E_RNA) where: Base-Base interactions energy: -264.346 where: short stacking energy: -130.714 Base-Backbone interact. energy: -0.756 local terms energy: -148.241251 where: bonds (distance) C4'-P energy: -26.958 bonds (distance) P-C4' energy: -32.519 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -33.190 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -427.606615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.606615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.922252 (E_RNA) where: Base-Base interactions energy: -273.427 where: short stacking energy: -119.282 Base-Backbone interact. energy: -0.202 local terms energy: -154.294009 where: bonds (distance) C4'-P energy: -30.350 bonds (distance) P-C4' energy: -33.299 flat angles C4'-P-C4' energy: -36.172 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -32.932 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -371.288582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.288582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.874872 (E_RNA) where: Base-Base interactions energy: -229.780 where: short stacking energy: -109.681 Base-Backbone interact. energy: -0.990 local terms energy: -141.104895 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -32.204 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -28.973 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -354.825105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.825105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.079526 (E_RNA) where: Base-Base interactions energy: -223.807 where: short stacking energy: -101.581 Base-Backbone interact. energy: -0.247 local terms energy: -131.025323 where: bonds (distance) C4'-P energy: -30.953 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -33.551 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -20.673 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: 8, replica: 9 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -356.754803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.754803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.031060 (E_RNA) where: Base-Base interactions energy: -231.455 where: short stacking energy: -114.467 Base-Backbone interact. energy: -0.539 local terms energy: -125.036716 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -24.000 flat angles P-C4'-P energy: -12.339 tors. eta vs tors. theta energy: -29.947 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -340.935210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.935210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.042111 (E_RNA) where: Base-Base interactions energy: -223.462 where: short stacking energy: -104.445 Base-Backbone interact. energy: -0.697 local terms energy: -116.883111 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -31.355 flat angles C4'-P-C4' energy: -25.048 flat angles P-C4'-P energy: -14.432 tors. eta vs tors. theta energy: -22.422 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: 10, replica: 5 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -323.337723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.337723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.609919 (E_RNA) where: Base-Base interactions energy: -189.896 where: short stacking energy: -86.183 Base-Backbone interact. energy: 0.574 local terms energy: -135.288556 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -37.450 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -17.943 tors. eta vs tors. theta energy: -21.033 Dist. restrs. and SS energy: 1.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -582.525935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.525935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.837544 (E_RNA) where: Base-Base interactions energy: -404.485 where: short stacking energy: -165.457 Base-Backbone interact. energy: -0.608 local terms energy: -177.744264 where: bonds (distance) C4'-P energy: -34.234 bonds (distance) P-C4' energy: -36.338 flat angles C4'-P-C4' energy: -34.696 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -48.527 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: 4 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -548.994544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.994544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.417661 (E_RNA) where: Base-Base interactions energy: -363.690 where: short stacking energy: -160.417 Base-Backbone interact. energy: -0.348 local terms energy: -185.379386 where: bonds (distance) C4'-P energy: -33.394 bonds (distance) P-C4' energy: -38.191 flat angles C4'-P-C4' energy: -38.584 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -50.628 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: 8 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -487.458881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.458881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.735193 (E_RNA) where: Base-Base interactions energy: -320.527 where: short stacking energy: -132.526 Base-Backbone interact. energy: -0.759 local terms energy: -166.449129 where: bonds (distance) C4'-P energy: -32.887 bonds (distance) P-C4' energy: -34.768 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -29.097 tors. eta vs tors. theta energy: -39.927 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: 1 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -404.615166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.615166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.778773 (E_RNA) where: Base-Base interactions energy: -264.256 where: short stacking energy: -134.288 Base-Backbone interact. energy: -0.235 local terms energy: -140.287537 where: bonds (distance) C4'-P energy: -27.330 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -35.489 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -418.853611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.853611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.110451 (E_RNA) where: Base-Base interactions energy: -260.539 where: short stacking energy: -112.536 Base-Backbone interact. energy: -0.377 local terms energy: -158.194097 where: bonds (distance) C4'-P energy: -32.582 bonds (distance) P-C4' energy: -31.214 flat angles C4'-P-C4' energy: -33.916 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: -36.595 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -355.280718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.280718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.683029 (E_RNA) where: Base-Base interactions energy: -226.393 where: short stacking energy: -107.382 Base-Backbone interact. energy: -0.253 local terms energy: -129.037521 where: bonds (distance) C4'-P energy: -28.025 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -26.183 flat angles P-C4'-P energy: -16.774 tors. eta vs tors. theta energy: -28.294 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -366.138463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.138463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.304082 (E_RNA) where: Base-Base interactions energy: -235.758 where: short stacking energy: -121.292 Base-Backbone interact. energy: -0.477 local terms energy: -130.068535 where: bonds (distance) C4'-P energy: -19.091 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -31.674 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -354.421963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.421963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.510759 (E_RNA) where: Base-Base interactions energy: -210.400 where: short stacking energy: -94.202 Base-Backbone interact. energy: -0.417 local terms energy: -143.693996 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -36.832 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -27.490 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: 9, replica: 5 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -336.195491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.195491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.463632 (E_RNA) where: Base-Base interactions energy: -211.161 where: short stacking energy: -95.952 Base-Backbone interact. energy: -1.791 local terms energy: -123.511453 where: bonds (distance) C4'-P energy: -34.169 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -16.936 tors. eta vs tors. theta energy: -18.427 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: 10, replica: 3 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -372.053155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.053155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.004053 (E_RNA) where: Base-Base interactions energy: -234.868 where: short stacking energy: -112.471 Base-Backbone interact. energy: 1.193 local terms energy: -139.328855 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -35.883 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -27.973 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -591.023862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.023862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.325933 (E_RNA) where: Base-Base interactions energy: -415.312 where: short stacking energy: -173.192 Base-Backbone interact. energy: -0.529 local terms energy: -175.485644 where: bonds (distance) C4'-P energy: -27.400 bonds (distance) P-C4' energy: -33.258 flat angles C4'-P-C4' energy: -35.018 flat angles P-C4'-P energy: -28.580 tors. eta vs tors. theta energy: -51.230 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -561.836849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.836849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.836849 (E_RNA) where: Base-Base interactions energy: -379.741 where: short stacking energy: -158.547 Base-Backbone interact. energy: -0.071 local terms energy: -182.025145 where: bonds (distance) C4'-P energy: -37.041 bonds (distance) P-C4' energy: -37.665 flat angles C4'-P-C4' energy: -37.170 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -47.586 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -497.140698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.140698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.526570 (E_RNA) where: Base-Base interactions energy: -335.732 where: short stacking energy: -150.201 Base-Backbone interact. energy: -0.783 local terms energy: -161.011651 where: bonds (distance) C4'-P energy: -31.284 bonds (distance) P-C4' energy: -34.204 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -25.780 tors. eta vs tors. theta energy: -36.645 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: 99 Temperature: 1.050000 Total energy: -435.904301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.904301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.959958 (E_RNA) where: Base-Base interactions energy: -283.593 where: short stacking energy: -138.420 Base-Backbone interact. energy: -0.528 local terms energy: -151.839067 where: bonds (distance) C4'-P energy: -30.064 bonds (distance) P-C4' energy: -35.372 flat angles C4'-P-C4' energy: -23.761 flat angles P-C4'-P energy: -26.665 tors. eta vs tors. theta energy: -35.978 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -426.599173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.599173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.862390 (E_RNA) where: Base-Base interactions energy: -283.288 where: short stacking energy: -142.755 Base-Backbone interact. energy: -0.237 local terms energy: -143.336838 where: bonds (distance) C4'-P energy: -29.919 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -32.609 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: 9 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -370.183775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.183775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.246641 (E_RNA) where: Base-Base interactions energy: -243.746 where: short stacking energy: -117.206 Base-Backbone interact. energy: -1.010 local terms energy: -125.489926 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -30.876 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -27.243 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -355.772627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.772627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.423959 (E_RNA) where: Base-Base interactions energy: -221.856 where: short stacking energy: -104.038 Base-Backbone interact. energy: -0.381 local terms energy: -134.186927 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -35.204 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -23.310 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -345.917648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.917648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.042127 (E_RNA) where: Base-Base interactions energy: -210.656 where: short stacking energy: -94.591 Base-Backbone interact. energy: -0.186 local terms energy: -135.200133 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -37.099 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -20.763 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: 9, replica: 7 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -347.012502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.012502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.046333 (E_RNA) where: Base-Base interactions energy: -212.142 where: short stacking energy: -92.203 Base-Backbone interact. energy: -0.433 local terms energy: -134.471572 where: bonds (distance) C4'-P energy: -36.103 bonds (distance) P-C4' energy: -27.821 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -18.740 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: 10, replica: 3 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -366.798363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.798363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.043920 (E_RNA) where: Base-Base interactions energy: -236.731 where: short stacking energy: -100.738 Base-Backbone interact. energy: -1.378 local terms energy: -128.934395 where: bonds (distance) C4'-P energy: -33.732 bonds (distance) P-C4' energy: -30.224 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -13.616 tors. eta vs tors. theta energy: -22.089 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: 1, replica: 4 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -560.210563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.210563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.268759 (E_RNA) where: Base-Base interactions energy: -382.018 where: short stacking energy: -172.749 Base-Backbone interact. energy: -0.303 local terms energy: -177.947394 where: bonds (distance) C4'-P energy: -33.838 bonds (distance) P-C4' energy: -32.111 flat angles C4'-P-C4' energy: -36.557 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -53.839 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -574.663663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.663663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.817335 (E_RNA) where: Base-Base interactions energy: -399.648 where: short stacking energy: -170.997 Base-Backbone interact. energy: -0.832 local terms energy: -174.338086 where: bonds (distance) C4'-P energy: -31.220 bonds (distance) P-C4' energy: -38.612 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -30.116 tors. eta vs tors. theta energy: -45.083 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: 8 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -491.119527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.119527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.248917 (E_RNA) where: Base-Base interactions energy: -328.457 where: short stacking energy: -147.710 Base-Backbone interact. energy: -0.363 local terms energy: -162.428964 where: bonds (distance) C4'-P energy: -30.602 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -35.327 flat angles P-C4'-P energy: -29.711 tors. eta vs tors. theta energy: -37.755 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -419.103172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.103172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.208435 (E_RNA) where: Base-Base interactions energy: -276.304 where: short stacking energy: -122.609 Base-Backbone interact. energy: -0.128 local terms energy: -142.776424 where: bonds (distance) C4'-P energy: -34.404 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -35.124 flat angles P-C4'-P energy: -17.004 tors. eta vs tors. theta energy: -29.049 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -424.320936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.320936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.552522 (E_RNA) where: Base-Base interactions energy: -270.185 where: short stacking energy: -122.354 Base-Backbone interact. energy: -0.615 local terms energy: -153.751598 where: bonds (distance) C4'-P energy: -31.774 bonds (distance) P-C4' energy: -33.227 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -36.191 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -368.449516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.449516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.247683 (E_RNA) where: Base-Base interactions energy: -243.516 where: short stacking energy: -122.296 Base-Backbone interact. energy: 0.677 local terms energy: -127.407887 where: bonds (distance) C4'-P energy: -31.936 bonds (distance) P-C4' energy: -24.755 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -9.837 tors. eta vs tors. theta energy: -29.648 Dist. restrs. and SS energy: 1.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -371.236453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.236453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.492732 (E_RNA) where: Base-Base interactions energy: -243.310 where: short stacking energy: -114.824 Base-Backbone interact. energy: -0.449 local terms energy: -127.733640 where: bonds (distance) C4'-P energy: -33.301 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -24.358 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: -24.082 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -365.330376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.330376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.724415 (E_RNA) where: Base-Base interactions energy: -230.035 where: short stacking energy: -110.719 Base-Backbone interact. energy: -0.162 local terms energy: -135.527297 where: bonds (distance) C4'-P energy: -32.717 bonds (distance) P-C4' energy: -27.884 flat angles C4'-P-C4' energy: -28.646 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -26.700 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -333.951233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.951233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.348520 (E_RNA) where: Base-Base interactions energy: -219.864 where: short stacking energy: -99.452 Base-Backbone interact. energy: -0.285 local terms energy: -114.199434 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -32.486 flat angles C4'-P-C4' energy: -25.262 flat angles P-C4'-P energy: -12.655 tors. eta vs tors. theta energy: -17.272 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: 10, replica: 3 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -318.568266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.568266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.865662 (E_RNA) where: Base-Base interactions energy: -193.658 where: short stacking energy: -80.792 Base-Backbone interact. energy: 0.003 local terms energy: -125.211371 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -31.001 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -18.929 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: 1, replica: 4 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -550.839360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.839360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.127278 (E_RNA) where: Base-Base interactions energy: -369.970 where: short stacking energy: -168.862 Base-Backbone interact. energy: 3.085 local terms energy: -184.242305 where: bonds (distance) C4'-P energy: -36.629 bonds (distance) P-C4' energy: -35.047 flat angles C4'-P-C4' energy: -36.815 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -50.660 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -560.742651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.742651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.341446 (E_RNA) where: Base-Base interactions energy: -386.471 where: short stacking energy: -164.480 Base-Backbone interact. energy: -0.320 local terms energy: -174.550569 where: bonds (distance) C4'-P energy: -30.814 bonds (distance) P-C4' energy: -33.559 flat angles C4'-P-C4' energy: -39.119 flat angles P-C4'-P energy: -27.573 tors. eta vs tors. theta energy: -43.486 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -465.892149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.892149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.943216 (E_RNA) where: Base-Base interactions energy: -302.592 where: short stacking energy: -139.779 Base-Backbone interact. energy: 0.543 local terms energy: -164.894251 where: bonds (distance) C4'-P energy: -36.005 bonds (distance) P-C4' energy: -31.070 flat angles C4'-P-C4' energy: -34.517 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -38.338 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -463.271334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.271334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.947783 (E_RNA) where: Base-Base interactions energy: -311.853 where: short stacking energy: -150.307 Base-Backbone interact. energy: -0.366 local terms energy: -151.728411 where: bonds (distance) C4'-P energy: -30.727 bonds (distance) P-C4' energy: -29.753 flat angles C4'-P-C4' energy: -33.159 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -39.481 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -410.094981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.094981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.107867 (E_RNA) where: Base-Base interactions energy: -269.930 where: short stacking energy: -123.119 Base-Backbone interact. energy: -0.544 local terms energy: -139.634055 where: bonds (distance) C4'-P energy: -33.886 bonds (distance) P-C4' energy: -32.850 flat angles C4'-P-C4' energy: -25.325 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -30.454 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -398.779017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.779017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.367004 (E_RNA) where: Base-Base interactions energy: -248.522 where: short stacking energy: -119.737 Base-Backbone interact. energy: -0.211 local terms energy: -150.633920 where: bonds (distance) C4'-P energy: -31.264 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -40.598 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -28.333 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: 101 Temperature: 1.200000 Total energy: -366.165581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.165581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.275232 (E_RNA) where: Base-Base interactions energy: -223.386 where: short stacking energy: -106.361 Base-Backbone interact. energy: -0.514 local terms energy: -142.375057 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -34.744 flat angles C4'-P-C4' energy: -34.083 flat angles P-C4'-P energy: -17.382 tors. eta vs tors. theta energy: -26.947 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: 8, replica: 7 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -343.342016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.342016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.550870 (E_RNA) where: Base-Base interactions energy: -224.692 where: short stacking energy: -108.647 Base-Backbone interact. energy: -1.168 local terms energy: -117.691011 where: bonds (distance) C4'-P energy: -27.512 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -24.736 flat angles P-C4'-P energy: -10.074 tors. eta vs tors. theta energy: -27.333 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: 9, replica: 5 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -362.883335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.883335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.209168 (E_RNA) where: Base-Base interactions energy: -218.875 where: short stacking energy: -98.157 Base-Backbone interact. energy: -0.641 local terms energy: -143.693054 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -35.845 flat angles C4'-P-C4' energy: -41.393 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: -24.512 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: 10, replica: 3 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -326.216973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.216973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.589489 (E_RNA) where: Base-Base interactions energy: -204.583 where: short stacking energy: -85.082 Base-Backbone interact. energy: -1.056 local terms energy: -120.950842 where: bonds (distance) C4'-P energy: -31.620 bonds (distance) P-C4' energy: -29.841 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -13.377 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -580.684240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.684240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.866025 (E_RNA) where: Base-Base interactions energy: -399.302 where: short stacking energy: -162.319 Base-Backbone interact. energy: -0.656 local terms energy: -180.907880 where: bonds (distance) C4'-P energy: -32.233 bonds (distance) P-C4' energy: -37.491 flat angles C4'-P-C4' energy: -33.536 flat angles P-C4'-P energy: -28.603 tors. eta vs tors. theta energy: -49.045 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -530.536144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.536144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.842881 (E_RNA) where: Base-Base interactions energy: -352.553 where: short stacking energy: -148.341 Base-Backbone interact. energy: 0.147 local terms energy: -178.436314 where: bonds (distance) C4'-P energy: -35.223 bonds (distance) P-C4' energy: -39.128 flat angles C4'-P-C4' energy: -37.992 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -44.024 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: 102 Temperature: 1.000000 Total energy: -461.672863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.672863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.741876 (E_RNA) where: Base-Base interactions energy: -305.804 where: short stacking energy: -125.667 Base-Backbone interact. energy: -0.383 local terms energy: -155.554990 where: bonds (distance) C4'-P energy: -29.167 bonds (distance) P-C4' energy: -33.873 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -27.331 tors. eta vs tors. theta energy: -34.743 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -430.948828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.948828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.326582 (E_RNA) where: Base-Base interactions energy: -283.552 where: short stacking energy: -134.903 Base-Backbone interact. energy: 0.533 local terms energy: -148.307218 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -35.000 flat angles C4'-P-C4' energy: -35.169 flat angles P-C4'-P energy: -15.421 tors. eta vs tors. theta energy: -35.795 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -401.567833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.567833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.568825 (E_RNA) where: Base-Base interactions energy: -254.421 where: short stacking energy: -122.844 Base-Backbone interact. energy: -0.088 local terms energy: -147.059581 where: bonds (distance) C4'-P energy: -37.668 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -18.000 tors. eta vs tors. theta energy: -29.307 Dist. restrs. and SS energy: 0.001 (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: 9 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -364.406073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.406073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.626522 (E_RNA) where: Base-Base interactions energy: -220.003 where: short stacking energy: -110.950 Base-Backbone interact. energy: -0.068 local terms energy: -144.555909 where: bonds (distance) C4'-P energy: -30.707 bonds (distance) P-C4' energy: -31.401 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -27.921 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -351.288500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.288500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.767498 (E_RNA) where: Base-Base interactions energy: -213.713 where: short stacking energy: -96.561 Base-Backbone interact. energy: -0.336 local terms energy: -137.717764 where: bonds (distance) C4'-P energy: -30.907 bonds (distance) P-C4' energy: -29.812 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -19.220 tors. eta vs tors. theta energy: -28.161 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: 8, replica: 10 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -335.205322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.205322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.767621 (E_RNA) where: Base-Base interactions energy: -203.331 where: short stacking energy: -94.790 Base-Backbone interact. energy: -1.010 local terms energy: -131.426094 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -30.712 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -25.895 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -346.334835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.334835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.369098 (E_RNA) where: Base-Base interactions energy: -235.454 where: short stacking energy: -109.733 Base-Backbone interact. energy: 0.764 local terms energy: -111.679449 where: bonds (distance) C4'-P energy: -20.680 bonds (distance) P-C4' energy: -34.743 flat angles C4'-P-C4' energy: -19.195 flat angles P-C4'-P energy: -14.235 tors. eta vs tors. theta energy: -22.827 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: 10, replica: 3 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -325.256326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.256326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.627591 (E_RNA) where: Base-Base interactions energy: -218.241 where: short stacking energy: -98.138 Base-Backbone interact. energy: -0.935 local terms energy: -106.451063 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -29.727 flat angles C4'-P-C4' energy: -22.763 flat angles P-C4'-P energy: -12.965 tors. eta vs tors. theta energy: -13.850 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: 1, replica: 6 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -576.703950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.703950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.925359 (E_RNA) where: Base-Base interactions energy: -390.764 where: short stacking energy: -164.087 Base-Backbone interact. energy: -0.545 local terms energy: -185.615692 where: bonds (distance) C4'-P energy: -33.721 bonds (distance) P-C4' energy: -40.570 flat angles C4'-P-C4' energy: -34.796 flat angles P-C4'-P energy: -29.964 tors. eta vs tors. theta energy: -46.565 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: 8 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -468.429822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.429822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.544473 (E_RNA) where: Base-Base interactions energy: -299.504 where: short stacking energy: -129.766 Base-Backbone interact. energy: -0.428 local terms energy: -168.611827 where: bonds (distance) C4'-P energy: -34.640 bonds (distance) P-C4' energy: -33.018 flat angles C4'-P-C4' energy: -35.834 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -39.469 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -520.095386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.095386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.313327 (E_RNA) where: Base-Base interactions energy: -365.310 where: short stacking energy: -142.802 Base-Backbone interact. energy: -0.014 local terms energy: -154.990105 where: bonds (distance) C4'-P energy: -34.118 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -35.379 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -40.308 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -488.184918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.184918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.445731 (E_RNA) where: Base-Base interactions energy: -340.114 where: short stacking energy: -140.229 Base-Backbone interact. energy: -0.351 local terms energy: -147.980843 where: bonds (distance) C4'-P energy: -29.498 bonds (distance) P-C4' energy: -35.193 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -33.828 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -405.780457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.780457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.517606 (E_RNA) where: Base-Base interactions energy: -260.096 where: short stacking energy: -117.073 Base-Backbone interact. energy: -0.029 local terms energy: -146.392513 where: bonds (distance) C4'-P energy: -20.311 bonds (distance) P-C4' energy: -38.003 flat angles C4'-P-C4' energy: -41.142 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -28.294 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: 9 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -379.013650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.013650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.034565 (E_RNA) where: Base-Base interactions energy: -239.536 where: short stacking energy: -118.790 Base-Backbone interact. energy: 1.559 local terms energy: -141.057830 where: bonds (distance) C4'-P energy: -29.404 bonds (distance) P-C4' energy: -30.721 flat angles C4'-P-C4' energy: -35.995 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -24.946 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -362.246533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.246533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.456395 (E_RNA) where: Base-Base interactions energy: -229.171 where: short stacking energy: -102.271 Base-Backbone interact. energy: -0.426 local terms energy: -132.858962 where: bonds (distance) C4'-P energy: -32.605 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -23.401 flat angles P-C4'-P energy: -27.803 tors. eta vs tors. theta energy: -22.001 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: 8, replica: 5 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -358.818089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.818089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.327218 (E_RNA) where: Base-Base interactions energy: -213.138 where: short stacking energy: -100.172 Base-Backbone interact. energy: -0.560 local terms energy: -145.629405 where: bonds (distance) C4'-P energy: -35.297 bonds (distance) P-C4' energy: -33.216 flat angles C4'-P-C4' energy: -36.075 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: -24.967 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: 9, replica: 10 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -331.931305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.931305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.020158 (E_RNA) where: Base-Base interactions energy: -207.980 where: short stacking energy: -98.920 Base-Backbone interact. energy: 0.549 local terms energy: -124.589190 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -21.782 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: 10, replica: 3 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -329.512913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.512913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.714481 (E_RNA) where: Base-Base interactions energy: -220.257 where: short stacking energy: -101.232 Base-Backbone interact. energy: 0.875 local terms energy: -110.332892 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -20.979 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -20.051 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: 1, replica: 6 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -581.683305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.683305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.803857 (E_RNA) where: Base-Base interactions energy: -404.678 where: short stacking energy: -166.643 Base-Backbone interact. energy: -1.014 local terms energy: -176.112067 where: bonds (distance) C4'-P energy: -32.576 bonds (distance) P-C4' energy: -34.927 flat angles C4'-P-C4' energy: -40.587 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -43.375 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -463.011368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.011368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.080039 (E_RNA) where: Base-Base interactions energy: -307.110 where: short stacking energy: -126.181 Base-Backbone interact. energy: -0.062 local terms energy: -155.908150 where: bonds (distance) C4'-P energy: -31.990 bonds (distance) P-C4' energy: -31.899 flat angles C4'-P-C4' energy: -33.463 flat angles P-C4'-P energy: -27.558 tors. eta vs tors. theta energy: -30.999 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: 4 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -534.099739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.099739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.102838 (E_RNA) where: Base-Base interactions energy: -365.558 where: short stacking energy: -154.179 Base-Backbone interact. energy: -0.984 local terms energy: -167.560765 where: bonds (distance) C4'-P energy: -32.207 bonds (distance) P-C4' energy: -34.171 flat angles C4'-P-C4' energy: -33.917 flat angles P-C4'-P energy: -28.112 tors. eta vs tors. theta energy: -39.153 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -486.933166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.933166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.011132 (E_RNA) where: Base-Base interactions energy: -331.401 where: short stacking energy: -145.339 Base-Backbone interact. energy: 1.929 local terms energy: -157.539449 where: bonds (distance) C4'-P energy: -31.493 bonds (distance) P-C4' energy: -31.591 flat angles C4'-P-C4' energy: -36.396 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -37.702 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -384.133344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.133344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.178345 (E_RNA) where: Base-Base interactions energy: -244.253 where: short stacking energy: -113.598 Base-Backbone interact. energy: 0.062 local terms energy: -139.986602 where: bonds (distance) C4'-P energy: -26.183 bonds (distance) P-C4' energy: -33.026 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -28.879 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: 6, replica: 1 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -400.301972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.301972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.364654 (E_RNA) where: Base-Base interactions energy: -268.131 where: short stacking energy: -122.837 Base-Backbone interact. energy: -0.736 local terms energy: -131.497787 where: bonds (distance) C4'-P energy: -28.266 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -26.991 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -385.269248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.269248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.523935 (E_RNA) where: Base-Base interactions energy: -246.135 where: short stacking energy: -124.646 Base-Backbone interact. energy: -0.035 local terms energy: -139.354447 where: bonds (distance) C4'-P energy: -26.878 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -34.414 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -27.410 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: 8, replica: 7 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -345.929781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.929781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.146199 (E_RNA) where: Base-Base interactions energy: -213.670 where: short stacking energy: -101.782 Base-Backbone interact. energy: -0.654 local terms energy: -131.821823 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -34.732 flat angles C4'-P-C4' energy: -22.462 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -26.917 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -353.124659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.124659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.562367 (E_RNA) where: Base-Base interactions energy: -227.331 where: short stacking energy: -95.637 Base-Backbone interact. energy: -0.599 local terms energy: -125.631852 where: bonds (distance) C4'-P energy: -33.087 bonds (distance) P-C4' energy: -29.880 flat angles C4'-P-C4' energy: -25.137 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -16.721 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -305.963916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.963916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.062155 (E_RNA) where: Base-Base interactions energy: -203.940 where: short stacking energy: -86.196 Base-Backbone interact. energy: -0.907 local terms energy: -101.215010 where: bonds (distance) C4'-P energy: -17.032 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -24.875 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -12.834 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -574.618874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.618874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.636860 (E_RNA) where: Base-Base interactions energy: -397.052 where: short stacking energy: -156.948 Base-Backbone interact. energy: 2.004 local terms energy: -179.588710 where: bonds (distance) C4'-P energy: -37.897 bonds (distance) P-C4' energy: -34.256 flat angles C4'-P-C4' energy: -37.449 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -46.513 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -538.188196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.188196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.382624 (E_RNA) where: Base-Base interactions energy: -366.292 where: short stacking energy: -157.931 Base-Backbone interact. energy: 0.136 local terms energy: -172.226641 where: bonds (distance) C4'-P energy: -34.035 bonds (distance) P-C4' energy: -34.636 flat angles C4'-P-C4' energy: -34.538 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -45.016 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: 8 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -463.279907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.279907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.364944 (E_RNA) where: Base-Base interactions energy: -304.872 where: short stacking energy: -142.469 Base-Backbone interact. energy: 1.238 local terms energy: -159.731017 where: bonds (distance) C4'-P energy: -27.736 bonds (distance) P-C4' energy: -32.332 flat angles C4'-P-C4' energy: -36.240 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -39.049 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: 2 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -453.032778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.032778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.071988 (E_RNA) where: Base-Base interactions energy: -301.351 where: short stacking energy: -135.250 Base-Backbone interact. energy: -1.299 local terms energy: -150.421281 where: bonds (distance) C4'-P energy: -31.980 bonds (distance) P-C4' energy: -34.570 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -35.198 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -391.352340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.352340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.406141 (E_RNA) where: Base-Base interactions energy: -246.272 where: short stacking energy: -127.198 Base-Backbone interact. energy: -0.930 local terms energy: -144.203755 where: bonds (distance) C4'-P energy: -33.779 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -38.605 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -29.416 Dist. restrs. and SS energy: 0.054 (S_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: 105 Temperature: 1.150000 Total energy: -381.336973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.336973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.472045 (E_RNA) where: Base-Base interactions energy: -238.156 where: short stacking energy: -118.319 Base-Backbone interact. energy: -0.065 local terms energy: -143.250878 where: bonds (distance) C4'-P energy: -31.854 bonds (distance) P-C4' energy: -30.851 flat angles C4'-P-C4' energy: -28.106 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -30.683 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -366.873109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.873109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.096064 (E_RNA) where: Base-Base interactions energy: -234.194 where: short stacking energy: -119.229 Base-Backbone interact. energy: -0.228 local terms energy: -132.673413 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -31.762 flat angles C4'-P-C4' energy: -22.855 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -28.614 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -348.420397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.420397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.480057 (E_RNA) where: Base-Base interactions energy: -210.328 where: short stacking energy: -95.822 Base-Backbone interact. energy: -0.194 local terms energy: -137.958861 where: bonds (distance) C4'-P energy: -33.639 bonds (distance) P-C4' energy: -32.665 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -16.943 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: 9, replica: 10 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -336.032465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.032465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.060591 (E_RNA) where: Base-Base interactions energy: -210.698 where: short stacking energy: -97.827 Base-Backbone interact. energy: -0.287 local terms energy: -125.075821 where: bonds (distance) C4'-P energy: -31.945 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -26.414 flat angles P-C4'-P energy: -15.020 tors. eta vs tors. theta energy: -25.869 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -328.838500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.838500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.944657 (E_RNA) where: Base-Base interactions energy: -212.304 where: short stacking energy: -99.511 Base-Backbone interact. energy: 0.304 local terms energy: -116.944142 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -23.615 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: 1, replica: 6 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -589.410547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.410547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.721646 (E_RNA) where: Base-Base interactions energy: -411.644 where: short stacking energy: -168.113 Base-Backbone interact. energy: -0.583 local terms energy: -177.494525 where: bonds (distance) C4'-P energy: -32.289 bonds (distance) P-C4' energy: -36.254 flat angles C4'-P-C4' energy: -39.764 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -45.696 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: 4 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -530.801214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.801214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.819249 (E_RNA) where: Base-Base interactions energy: -354.028 where: short stacking energy: -163.631 Base-Backbone interact. energy: 0.217 local terms energy: -177.008031 where: bonds (distance) C4'-P energy: -36.056 bonds (distance) P-C4' energy: -33.336 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -28.172 tors. eta vs tors. theta energy: -47.511 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -458.899005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.899005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.949264 (E_RNA) where: Base-Base interactions energy: -301.881 where: short stacking energy: -139.229 Base-Backbone interact. energy: 2.122 local terms energy: -159.189416 where: bonds (distance) C4'-P energy: -39.438 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -36.261 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -29.890 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: 8 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -439.201114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.201114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.456637 (E_RNA) where: Base-Base interactions energy: -279.294 where: short stacking energy: -128.395 Base-Backbone interact. energy: 0.322 local terms energy: -160.483912 where: bonds (distance) C4'-P energy: -35.208 bonds (distance) P-C4' energy: -29.120 flat angles C4'-P-C4' energy: -35.033 flat angles P-C4'-P energy: -26.900 tors. eta vs tors. theta energy: -34.222 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: 9 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -394.658872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.658872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.763508 (E_RNA) where: Base-Base interactions energy: -248.087 where: short stacking energy: -116.868 Base-Backbone interact. energy: -0.736 local terms energy: -145.940469 where: bonds (distance) C4'-P energy: -31.947 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -37.800 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -29.402 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -375.772717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.772717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.914422 (E_RNA) where: Base-Base interactions energy: -232.311 where: short stacking energy: -106.446 Base-Backbone interact. energy: 1.850 local terms energy: -145.453511 where: bonds (distance) C4'-P energy: -32.611 bonds (distance) P-C4' energy: -30.172 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -26.080 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -369.593022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.593022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.846625 (E_RNA) where: Base-Base interactions energy: -235.535 where: short stacking energy: -123.289 Base-Backbone interact. energy: -0.426 local terms energy: -133.886320 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -28.277 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -16.943 tors. eta vs tors. theta energy: -31.456 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: 8, replica: 5 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -345.950008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.950008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.207275 (E_RNA) where: Base-Base interactions energy: -219.366 where: short stacking energy: -112.432 Base-Backbone interact. energy: 0.731 local terms energy: -127.572120 where: bonds (distance) C4'-P energy: -31.519 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -19.368 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -25.065 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: 9, replica: 3 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -348.439337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.439337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.144103 (E_RNA) where: Base-Base interactions energy: -214.496 where: short stacking energy: -99.638 Base-Backbone interact. energy: -0.035 local terms energy: -134.613897 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -30.036 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -21.274 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: 10, replica: 10 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -330.923088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.923088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.937596 (E_RNA) where: Base-Base interactions energy: -208.723 where: short stacking energy: -95.389 Base-Backbone interact. energy: -1.271 local terms energy: -120.944257 where: bonds (distance) C4'-P energy: -16.466 bonds (distance) P-C4' energy: -32.232 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -18.013 Dist. restrs. and SS energy: 0.015 (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: 6 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -580.046753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.046753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.222328 (E_RNA) where: Base-Base interactions energy: -405.286 where: short stacking energy: -161.995 Base-Backbone interact. energy: 1.080 local terms energy: -176.015721 where: bonds (distance) C4'-P energy: -32.992 bonds (distance) P-C4' energy: -33.667 flat angles C4'-P-C4' energy: -37.805 flat angles P-C4'-P energy: -28.053 tors. eta vs tors. theta energy: -43.499 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: 4 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -534.912877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.912877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.191991 (E_RNA) where: Base-Base interactions energy: -355.540 where: short stacking energy: -153.003 Base-Backbone interact. energy: -0.271 local terms energy: -179.381738 where: bonds (distance) C4'-P energy: -32.945 bonds (distance) P-C4' energy: -33.883 flat angles C4'-P-C4' energy: -37.988 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -50.710 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: 107 Temperature: 1.000000 Total energy: -475.813231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.813231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.865931 (E_RNA) where: Base-Base interactions energy: -314.822 where: short stacking energy: -138.624 Base-Backbone interact. energy: -1.983 local terms energy: -159.061378 where: bonds (distance) C4'-P energy: -32.480 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -42.501 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -32.153 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -396.189637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.189637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.198332 (E_RNA) where: Base-Base interactions energy: -245.033 where: short stacking energy: -118.647 Base-Backbone interact. energy: -0.566 local terms energy: -150.599513 where: bonds (distance) C4'-P energy: -32.121 bonds (distance) P-C4' energy: -31.311 flat angles C4'-P-C4' energy: -34.023 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -31.023 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -413.454494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.454494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.578898 (E_RNA) where: Base-Base interactions energy: -265.587 where: short stacking energy: -114.194 Base-Backbone interact. energy: -0.764 local terms energy: -147.228342 where: bonds (distance) C4'-P energy: -31.785 bonds (distance) P-C4' energy: -32.577 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -24.305 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -382.359675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.359675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.436451 (E_RNA) where: Base-Base interactions energy: -248.324 where: short stacking energy: -131.630 Base-Backbone interact. energy: -0.280 local terms energy: -133.832521 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -31.641 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: -32.479 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: 7, replica: 1 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -368.362076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.362076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.057447 (E_RNA) where: Base-Base interactions energy: -228.516 where: short stacking energy: -124.298 Base-Backbone interact. energy: -0.354 local terms energy: -141.188022 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -30.882 flat angles C4'-P-C4' energy: -33.641 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -29.722 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: 3 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -341.660540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.660540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.818791 (E_RNA) where: Base-Base interactions energy: -205.770 where: short stacking energy: -93.358 Base-Backbone interact. energy: -0.231 local terms energy: -135.817511 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -30.984 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -25.700 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: 9, replica: 5 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -329.959178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.959178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.696908 (E_RNA) where: Base-Base interactions energy: -196.597 where: short stacking energy: -97.093 Base-Backbone interact. energy: -0.837 local terms energy: -133.263188 where: bonds (distance) C4'-P energy: -32.757 bonds (distance) P-C4' energy: -32.256 flat angles C4'-P-C4' energy: -28.341 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -18.833 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: 10 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -327.178994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.178994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.299581 (E_RNA) where: Base-Base interactions energy: -203.966 where: short stacking energy: -83.418 Base-Backbone interact. energy: -1.503 local terms energy: -121.830529 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -34.209 flat angles C4'-P-C4' energy: -24.556 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -16.077 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -581.883091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.883091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.099906 (E_RNA) where: Base-Base interactions energy: -402.157 where: short stacking energy: -163.472 Base-Backbone interact. energy: 0.198 local terms energy: -180.140639 where: bonds (distance) C4'-P energy: -31.415 bonds (distance) P-C4' energy: -35.504 flat angles C4'-P-C4' energy: -39.637 flat angles P-C4'-P energy: -28.268 tors. eta vs tors. theta energy: -45.317 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: 108 Temperature: 0.950000 Total energy: -529.757403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.757403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.827237 (E_RNA) where: Base-Base interactions energy: -349.110 where: short stacking energy: -151.779 Base-Backbone interact. energy: -0.562 local terms energy: -180.155644 where: bonds (distance) C4'-P energy: -29.101 bonds (distance) P-C4' energy: -36.254 flat angles C4'-P-C4' energy: -40.083 flat angles P-C4'-P energy: -28.949 tors. eta vs tors. theta energy: -45.768 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: 2 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -484.799816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.799816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.040485 (E_RNA) where: Base-Base interactions energy: -308.964 where: short stacking energy: -155.280 Base-Backbone interact. energy: -1.224 local terms energy: -174.851835 where: bonds (distance) C4'-P energy: -37.566 bonds (distance) P-C4' energy: -36.239 flat angles C4'-P-C4' energy: -39.227 flat angles P-C4'-P energy: -26.791 tors. eta vs tors. theta energy: -35.028 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -419.813672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.813672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.069483 (E_RNA) where: Base-Base interactions energy: -258.217 where: short stacking energy: -123.427 Base-Backbone interact. energy: -0.155 local terms energy: -161.697003 where: bonds (distance) C4'-P energy: -34.429 bonds (distance) P-C4' energy: -35.140 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -25.984 tors. eta vs tors. theta energy: -33.851 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: 8 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -419.780790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.780790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.102125 (E_RNA) where: Base-Base interactions energy: -272.071 where: short stacking energy: -118.091 Base-Backbone interact. energy: -2.379 local terms energy: -146.652861 where: bonds (distance) C4'-P energy: -31.484 bonds (distance) P-C4' energy: -31.447 flat angles C4'-P-C4' energy: -33.503 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -28.466 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -372.624591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.624591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.747452 (E_RNA) where: Base-Base interactions energy: -244.481 where: short stacking energy: -116.165 Base-Backbone interact. energy: -0.994 local terms energy: -127.272233 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -24.997 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -369.115805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.115805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.125089 (E_RNA) where: Base-Base interactions energy: -221.814 where: short stacking energy: -103.743 Base-Backbone interact. energy: -0.949 local terms energy: -146.362131 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -36.415 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -27.603 tors. eta vs tors. theta energy: -27.677 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -359.959276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.959276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.036111 (E_RNA) where: Base-Base interactions energy: -227.245 where: short stacking energy: -110.578 Base-Backbone interact. energy: -0.970 local terms energy: -131.821391 where: bonds (distance) C4'-P energy: -28.290 bonds (distance) P-C4' energy: -34.302 flat angles C4'-P-C4' energy: -22.289 flat angles P-C4'-P energy: -17.623 tors. eta vs tors. theta energy: -29.318 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: 9, replica: 10 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -337.901413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.901413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.496172 (E_RNA) where: Base-Base interactions energy: -221.084 where: short stacking energy: -98.287 Base-Backbone interact. energy: -0.211 local terms energy: -117.201023 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -26.843 flat angles P-C4'-P energy: -28.399 tors. eta vs tors. theta energy: -15.030 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -331.398568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.398568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.548001 (E_RNA) where: Base-Base interactions energy: -210.814 where: short stacking energy: -84.967 Base-Backbone interact. energy: -0.639 local terms energy: -120.095863 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -34.080 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -13.846 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: 1, replica: 6 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -586.189617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.189617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.255440 (E_RNA) where: Base-Base interactions energy: -407.625 where: short stacking energy: -171.188 Base-Backbone interact. energy: -0.387 local terms energy: -178.243331 where: bonds (distance) C4'-P energy: -35.091 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -33.944 flat angles P-C4'-P energy: -32.908 tors. eta vs tors. theta energy: -47.661 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -539.376629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.376629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.482428 (E_RNA) where: Base-Base interactions energy: -366.782 where: short stacking energy: -165.942 Base-Backbone interact. energy: -0.799 local terms energy: -171.900893 where: bonds (distance) C4'-P energy: -34.691 bonds (distance) P-C4' energy: -38.301 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -44.965 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -460.564898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.564898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.750363 (E_RNA) where: Base-Base interactions energy: -302.876 where: short stacking energy: -142.114 Base-Backbone interact. energy: -1.017 local terms energy: -156.857315 where: bonds (distance) C4'-P energy: -36.452 bonds (distance) P-C4' energy: -32.538 flat angles C4'-P-C4' energy: -36.885 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -31.127 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -432.103211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.103211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.786793 (E_RNA) where: Base-Base interactions energy: -267.359 where: short stacking energy: -120.736 Base-Backbone interact. energy: -0.206 local terms energy: -165.221338 where: bonds (distance) C4'-P energy: -29.947 bonds (distance) P-C4' energy: -38.754 flat angles C4'-P-C4' energy: -39.163 flat angles P-C4'-P energy: -25.981 tors. eta vs tors. theta energy: -31.377 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -390.168422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.168422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.342549 (E_RNA) where: Base-Base interactions energy: -232.937 where: short stacking energy: -116.729 Base-Backbone interact. energy: -1.402 local terms energy: -156.003589 where: bonds (distance) C4'-P energy: -33.457 bonds (distance) P-C4' energy: -34.885 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -33.837 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -359.748151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.748151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.092802 (E_RNA) where: Base-Base interactions energy: -227.085 where: short stacking energy: -109.530 Base-Backbone interact. energy: 3.305 local terms energy: -136.313078 where: bonds (distance) C4'-P energy: -22.903 bonds (distance) P-C4' energy: -32.085 flat angles C4'-P-C4' energy: -36.744 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -22.888 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -381.517002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.517002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.082046 (E_RNA) where: Base-Base interactions energy: -236.692 where: short stacking energy: -117.314 Base-Backbone interact. energy: -0.144 local terms energy: -145.245906 where: bonds (distance) C4'-P energy: -30.671 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -31.051 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -343.128750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.128750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.270125 (E_RNA) where: Base-Base interactions energy: -210.730 where: short stacking energy: -90.729 Base-Backbone interact. energy: -1.088 local terms energy: -131.452085 where: bonds (distance) C4'-P energy: -30.786 bonds (distance) P-C4' energy: -36.593 flat angles C4'-P-C4' energy: -22.557 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -19.766 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: 9, replica: 10 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -349.410652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.410652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.632536 (E_RNA) where: Base-Base interactions energy: -218.826 where: short stacking energy: -89.251 Base-Backbone interact. energy: -0.438 local terms energy: -130.369025 where: bonds (distance) C4'-P energy: -29.825 bonds (distance) P-C4' energy: -35.986 flat angles C4'-P-C4' energy: -33.480 flat angles P-C4'-P energy: -14.732 tors. eta vs tors. theta energy: -16.346 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: 10, replica: 5 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -342.115223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.115223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.459954 (E_RNA) where: Base-Base interactions energy: -224.102 where: short stacking energy: -104.226 Base-Backbone interact. energy: -0.783 local terms energy: -117.574208 where: bonds (distance) C4'-P energy: -21.244 bonds (distance) P-C4' energy: -34.586 flat angles C4'-P-C4' energy: -25.611 flat angles P-C4'-P energy: -16.213 tors. eta vs tors. theta energy: -19.920 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: 1, replica: 6 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -581.122284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.122284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.301423 (E_RNA) where: Base-Base interactions energy: -406.807 where: short stacking energy: -160.603 Base-Backbone interact. energy: -0.657 local terms energy: -173.836813 where: bonds (distance) C4'-P energy: -36.138 bonds (distance) P-C4' energy: -34.917 flat angles C4'-P-C4' energy: -35.591 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -44.439 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: 4 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -539.785761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.785761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.004759 (E_RNA) where: Base-Base interactions energy: -362.788 where: short stacking energy: -169.290 Base-Backbone interact. energy: -0.071 local terms energy: -177.145351 where: bonds (distance) C4'-P energy: -25.313 bonds (distance) P-C4' energy: -36.585 flat angles C4'-P-C4' energy: -37.115 flat angles P-C4'-P energy: -27.005 tors. eta vs tors. theta energy: -51.128 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: 2 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -458.997464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.997464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.309169 (E_RNA) where: Base-Base interactions energy: -305.136 where: short stacking energy: -135.009 Base-Backbone interact. energy: -0.865 local terms energy: -153.308356 where: bonds (distance) C4'-P energy: -33.811 bonds (distance) P-C4' energy: -29.506 flat angles C4'-P-C4' energy: -33.793 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -34.446 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: 8 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -423.382394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.382394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.621685 (E_RNA) where: Base-Base interactions energy: -278.313 where: short stacking energy: -126.597 Base-Backbone interact. energy: -0.942 local terms energy: -144.366169 where: bonds (distance) C4'-P energy: -32.604 bonds (distance) P-C4' energy: -32.800 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -31.795 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -394.705046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.705046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.831260 (E_RNA) where: Base-Base interactions energy: -253.173 where: short stacking energy: -120.524 Base-Backbone interact. energy: 2.054 local terms energy: -143.712786 where: bonds (distance) C4'-P energy: -31.674 bonds (distance) P-C4' energy: -34.459 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -17.963 tors. eta vs tors. theta energy: -32.499 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: 6, replica: 7 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -368.574875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.574875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.781432 (E_RNA) where: Base-Base interactions energy: -234.738 where: short stacking energy: -108.615 Base-Backbone interact. energy: -0.575 local terms energy: -133.468242 where: bonds (distance) C4'-P energy: -32.831 bonds (distance) P-C4' energy: -29.178 flat angles C4'-P-C4' energy: -28.292 flat angles P-C4'-P energy: -18.353 tors. eta vs tors. theta energy: -24.815 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: 7, replica: 3 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -356.517799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.517799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.676492 (E_RNA) where: Base-Base interactions energy: -220.070 where: short stacking energy: -107.300 Base-Backbone interact. energy: -0.763 local terms energy: -135.843644 where: bonds (distance) C4'-P energy: -30.600 bonds (distance) P-C4' energy: -32.841 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -22.705 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -388.233876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.233876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.723714 (E_RNA) where: Base-Base interactions energy: -242.896 where: short stacking energy: -101.727 Base-Backbone interact. energy: -1.730 local terms energy: -144.098055 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -33.767 flat angles C4'-P-C4' energy: -36.272 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -30.451 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -358.499679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.499679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.590280 (E_RNA) where: Base-Base interactions energy: -228.903 where: short stacking energy: -112.203 Base-Backbone interact. energy: 0.388 local terms energy: -130.074836 where: bonds (distance) C4'-P energy: -31.946 bonds (distance) P-C4' energy: -37.751 flat angles C4'-P-C4' energy: -21.462 flat angles P-C4'-P energy: -11.333 tors. eta vs tors. theta energy: -27.583 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -319.189376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.189376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.498957 (E_RNA) where: Base-Base interactions energy: -200.593 where: short stacking energy: -89.120 Base-Backbone interact. energy: -0.414 local terms energy: -118.492243 where: bonds (distance) C4'-P energy: -31.830 bonds (distance) P-C4' energy: -28.855 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -13.220 tors. eta vs tors. theta energy: -13.341 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: 1, replica: 6 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -575.245394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.245394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.245394 (E_RNA) where: Base-Base interactions energy: -398.592 where: short stacking energy: -163.809 Base-Backbone interact. energy: -0.015 local terms energy: -176.638237 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -35.892 flat angles C4'-P-C4' energy: -40.859 flat angles P-C4'-P energy: -26.160 tors. eta vs tors. theta energy: -46.359 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: 4 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -526.368804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.368804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.484728 (E_RNA) where: Base-Base interactions energy: -342.017 where: short stacking energy: -152.043 Base-Backbone interact. energy: -1.926 local terms energy: -182.542320 where: bonds (distance) C4'-P energy: -41.856 bonds (distance) P-C4' energy: -30.023 flat angles C4'-P-C4' energy: -33.515 flat angles P-C4'-P energy: -29.401 tors. eta vs tors. theta energy: -47.749 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -451.104052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.104052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.203314 (E_RNA) where: Base-Base interactions energy: -291.065 where: short stacking energy: -141.108 Base-Backbone interact. energy: -0.687 local terms energy: -159.450716 where: bonds (distance) C4'-P energy: -31.232 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -36.923 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -41.156 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -394.235988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.235988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.526081 (E_RNA) where: Base-Base interactions energy: -254.538 where: short stacking energy: -117.975 Base-Backbone interact. energy: -0.848 local terms energy: -139.140472 where: bonds (distance) C4'-P energy: -30.760 bonds (distance) P-C4' energy: -33.439 flat angles C4'-P-C4' energy: -32.598 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -23.706 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -412.482957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.482957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.598805 (E_RNA) where: Base-Base interactions energy: -269.206 where: short stacking energy: -120.638 Base-Backbone interact. energy: -0.225 local terms energy: -143.167525 where: bonds (distance) C4'-P energy: -33.278 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -38.948 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -25.139 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -413.924735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.924735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.103455 (E_RNA) where: Base-Base interactions energy: -256.051 where: short stacking energy: -133.587 Base-Backbone interact. energy: -1.006 local terms energy: -157.046390 where: bonds (distance) C4'-P energy: -28.331 bonds (distance) P-C4' energy: -33.874 flat angles C4'-P-C4' energy: -33.285 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -42.362 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -371.176148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.176148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.368309 (E_RNA) where: Base-Base interactions energy: -234.715 where: short stacking energy: -113.824 Base-Backbone interact. energy: -0.982 local terms energy: -135.671035 where: bonds (distance) C4'-P energy: -35.183 bonds (distance) P-C4' energy: -29.510 flat angles C4'-P-C4' energy: -26.401 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -24.480 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: 8, replica: 1 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -360.395029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.395029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.446774 (E_RNA) where: Base-Base interactions energy: -238.202 where: short stacking energy: -120.163 Base-Backbone interact. energy: -0.417 local terms energy: -121.827945 where: bonds (distance) C4'-P energy: -20.084 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -35.610 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: -18.609 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: 9, replica: 5 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -358.222564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.222564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.313893 (E_RNA) where: Base-Base interactions energy: -222.606 where: short stacking energy: -94.515 Base-Backbone interact. energy: -0.723 local terms energy: -134.984527 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -32.635 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -22.652 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -309.065533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.065533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.968267 (E_RNA) where: Base-Base interactions energy: -197.864 where: short stacking energy: -97.178 Base-Backbone interact. energy: -0.559 local terms energy: -112.545779 where: bonds (distance) C4'-P energy: -20.738 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -23.204 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -23.107 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: 1, replica: 6 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -585.731163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.731163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.637534 (E_RNA) where: Base-Base interactions energy: -410.759 where: short stacking energy: -168.681 Base-Backbone interact. energy: 1.806 local terms energy: -178.683979 where: bonds (distance) C4'-P energy: -31.099 bonds (distance) P-C4' energy: -39.815 flat angles C4'-P-C4' energy: -34.684 flat angles P-C4'-P energy: -25.930 tors. eta vs tors. theta energy: -47.156 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: 2, replica: 4 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -560.561031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.561031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.380891 (E_RNA) where: Base-Base interactions energy: -370.260 where: short stacking energy: -171.154 Base-Backbone interact. energy: -2.079 local terms energy: -189.042545 where: bonds (distance) C4'-P energy: -35.067 bonds (distance) P-C4' energy: -39.690 flat angles C4'-P-C4' energy: -38.948 flat angles P-C4'-P energy: -28.535 tors. eta vs tors. theta energy: -46.804 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: 3, replica: 2 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -462.820434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.820434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.064887 (E_RNA) where: Base-Base interactions energy: -309.353 where: short stacking energy: -145.991 Base-Backbone interact. energy: -0.975 local terms energy: -152.736873 where: bonds (distance) C4'-P energy: -30.976 bonds (distance) P-C4' energy: -34.004 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -34.426 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -401.225971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.225971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.328307 (E_RNA) where: Base-Base interactions energy: -256.040 where: short stacking energy: -133.445 Base-Backbone interact. energy: -1.879 local terms energy: -143.408611 where: bonds (distance) C4'-P energy: -29.329 bonds (distance) P-C4' energy: -30.736 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -30.383 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -405.474272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.474272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.727926 (E_RNA) where: Base-Base interactions energy: -269.949 where: short stacking energy: -114.576 Base-Backbone interact. energy: -1.423 local terms energy: -134.356426 where: bonds (distance) C4'-P energy: -33.750 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -14.455 tors. eta vs tors. theta energy: -27.067 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -360.756969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.756969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.875050 (E_RNA) where: Base-Base interactions energy: -230.557 where: short stacking energy: -112.850 Base-Backbone interact. energy: -0.176 local terms energy: -130.141570 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -33.067 flat angles C4'-P-C4' energy: -24.308 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -24.777 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: 7, replica: 1 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -378.114136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.114136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.276086 (E_RNA) where: Base-Base interactions energy: -241.826 where: short stacking energy: -113.793 Base-Backbone interact. energy: -0.532 local terms energy: -135.918212 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -30.480 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -26.979 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: 8, replica: 7 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -336.759144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.759144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.294990 (E_RNA) where: Base-Base interactions energy: -224.229 where: short stacking energy: -104.460 Base-Backbone interact. energy: -0.404 local terms energy: -112.662541 where: bonds (distance) C4'-P energy: -23.375 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -21.252 flat angles P-C4'-P energy: -12.111 tors. eta vs tors. theta energy: -25.990 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -352.894999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.894999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.010125 (E_RNA) where: Base-Base interactions energy: -225.046 where: short stacking energy: -111.210 Base-Backbone interact. energy: -0.181 local terms energy: -127.783530 where: bonds (distance) C4'-P energy: -30.434 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -10.401 tors. eta vs tors. theta energy: -30.773 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: 10, replica: 10 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -323.322351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.322351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.497906 (E_RNA) where: Base-Base interactions energy: -209.793 where: short stacking energy: -92.522 Base-Backbone interact. energy: -0.625 local terms energy: -113.079553 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -19.969 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -18.732 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: 1, replica: 6 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -578.604162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.604162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.761557 (E_RNA) where: Base-Base interactions energy: -397.184 where: short stacking energy: -168.429 Base-Backbone interact. energy: 0.209 local terms energy: -181.785784 where: bonds (distance) C4'-P energy: -31.850 bonds (distance) P-C4' energy: -34.316 flat angles C4'-P-C4' energy: -40.841 flat angles P-C4'-P energy: -28.283 tors. eta vs tors. theta energy: -46.496 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: 4 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -558.598511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.598511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.688091 (E_RNA) where: Base-Base interactions energy: -380.148 where: short stacking energy: -176.397 Base-Backbone interact. energy: -0.454 local terms energy: -178.086302 where: bonds (distance) C4'-P energy: -34.121 bonds (distance) P-C4' energy: -36.180 flat angles C4'-P-C4' energy: -35.690 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -48.746 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -457.219837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.219837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.400141 (E_RNA) where: Base-Base interactions energy: -300.730 where: short stacking energy: -146.682 Base-Backbone interact. energy: -0.211 local terms energy: -156.458410 where: bonds (distance) C4'-P energy: -30.631 bonds (distance) P-C4' energy: -35.809 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -37.027 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -421.623595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.623595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.939653 (E_RNA) where: Base-Base interactions energy: -273.239 where: short stacking energy: -115.327 Base-Backbone interact. energy: -0.266 local terms energy: -148.434491 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -34.909 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -31.517 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -388.668429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.668429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.909993 (E_RNA) where: Base-Base interactions energy: -243.912 where: short stacking energy: -123.193 Base-Backbone interact. energy: -0.867 local terms energy: -144.130571 where: bonds (distance) C4'-P energy: -29.591 bonds (distance) P-C4' energy: -29.792 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -32.510 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -367.930207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.930207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.134524 (E_RNA) where: Base-Base interactions energy: -237.350 where: short stacking energy: -108.962 Base-Backbone interact. energy: -0.226 local terms energy: -130.558568 where: bonds (distance) C4'-P energy: -33.438 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -26.955 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -20.893 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: 7, replica: 3 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -350.322500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.322500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.473420 (E_RNA) where: Base-Base interactions energy: -224.922 where: short stacking energy: -100.522 Base-Backbone interact. energy: -0.192 local terms energy: -125.359422 where: bonds (distance) C4'-P energy: -36.338 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -26.012 flat angles P-C4'-P energy: -15.404 tors. eta vs tors. theta energy: -22.773 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: 8, replica: 5 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -353.188230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.188230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.395352 (E_RNA) where: Base-Base interactions energy: -228.008 where: short stacking energy: -109.412 Base-Backbone interact. energy: 0.004 local terms energy: -125.390895 where: bonds (distance) C4'-P energy: -29.338 bonds (distance) P-C4' energy: -31.612 flat angles C4'-P-C4' energy: -22.206 flat angles P-C4'-P energy: -13.617 tors. eta vs tors. theta energy: -28.619 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: 9, replica: 7 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -342.633572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.633572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.890481 (E_RNA) where: Base-Base interactions energy: -213.333 where: short stacking energy: -104.924 Base-Backbone interact. energy: -0.334 local terms energy: -129.224373 where: bonds (distance) C4'-P energy: -35.148 bonds (distance) P-C4' energy: -29.737 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -15.623 tors. eta vs tors. theta energy: -19.282 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -325.731254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.731254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.940288 (E_RNA) where: Base-Base interactions energy: -204.550 where: short stacking energy: -90.878 Base-Backbone interact. energy: -0.359 local terms energy: -121.030541 where: bonds (distance) C4'-P energy: -33.180 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -16.389 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: 1, replica: 6 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -582.672204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.672204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.055927 (E_RNA) where: Base-Base interactions energy: -405.545 where: short stacking energy: -161.894 Base-Backbone interact. energy: -1.261 local terms energy: -176.249417 where: bonds (distance) C4'-P energy: -30.640 bonds (distance) P-C4' energy: -34.918 flat angles C4'-P-C4' energy: -40.165 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -44.591 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -515.886654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.886654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.045812 (E_RNA) where: Base-Base interactions energy: -343.174 where: short stacking energy: -148.015 Base-Backbone interact. energy: 0.746 local terms energy: -173.617524 where: bonds (distance) C4'-P energy: -31.213 bonds (distance) P-C4' energy: -39.686 flat angles C4'-P-C4' energy: -33.259 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -44.487 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -449.839625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.839625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.850923 (E_RNA) where: Base-Base interactions energy: -281.979 where: short stacking energy: -133.644 Base-Backbone interact. energy: -0.710 local terms energy: -167.162012 where: bonds (distance) C4'-P energy: -38.742 bonds (distance) P-C4' energy: -35.455 flat angles C4'-P-C4' energy: -35.606 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -37.269 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -434.668380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.668380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.838884 (E_RNA) where: Base-Base interactions energy: -293.166 where: short stacking energy: -131.911 Base-Backbone interact. energy: -0.380 local terms energy: -141.292920 where: bonds (distance) C4'-P energy: -29.858 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -35.023 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: 9 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -392.329454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.329454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.617594 (E_RNA) where: Base-Base interactions energy: -246.906 where: short stacking energy: -117.531 Base-Backbone interact. energy: -0.322 local terms energy: -145.390264 where: bonds (distance) C4'-P energy: -32.020 bonds (distance) P-C4' energy: -33.830 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -25.043 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -378.279103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.279103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.479109 (E_RNA) where: Base-Base interactions energy: -244.433 where: short stacking energy: -113.038 Base-Backbone interact. energy: 0.380 local terms energy: -134.426111 where: bonds (distance) C4'-P energy: -26.577 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -30.545 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: 7, replica: 5 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -354.618103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.618103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.288698 (E_RNA) where: Base-Base interactions energy: -230.453 where: short stacking energy: -102.771 Base-Backbone interact. energy: -0.268 local terms energy: -124.568035 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -36.885 flat angles C4'-P-C4' energy: -26.753 flat angles P-C4'-P energy: -11.141 tors. eta vs tors. theta energy: -24.705 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -342.119721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.119721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.271944 (E_RNA) where: Base-Base interactions energy: -217.344 where: short stacking energy: -90.741 Base-Backbone interact. energy: 0.207 local terms energy: -125.134635 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -32.095 flat angles C4'-P-C4' energy: -25.662 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -20.312 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: 9, replica: 7 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -349.000438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.000438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.216399 (E_RNA) where: Base-Base interactions energy: -208.110 where: short stacking energy: -96.322 Base-Backbone interact. energy: -0.837 local terms energy: -140.269738 where: bonds (distance) C4'-P energy: -34.102 bonds (distance) P-C4' energy: -36.226 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -21.229 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: 10, replica: 10 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -329.198960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.198960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.423694 (E_RNA) where: Base-Base interactions energy: -204.435 where: short stacking energy: -88.914 Base-Backbone interact. energy: -0.029 local terms energy: -124.959927 where: bonds (distance) C4'-P energy: -31.984 bonds (distance) P-C4' energy: -22.350 flat angles C4'-P-C4' energy: -27.385 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -19.139 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -573.147421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.147421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.147421 (E_RNA) where: Base-Base interactions energy: -395.002 where: short stacking energy: -164.600 Base-Backbone interact. energy: -0.478 local terms energy: -177.667050 where: bonds (distance) C4'-P energy: -34.424 bonds (distance) P-C4' energy: -33.140 flat angles C4'-P-C4' energy: -39.707 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -47.133 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: 4 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -543.528808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.528808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.825829 (E_RNA) where: Base-Base interactions energy: -368.846 where: short stacking energy: -167.319 Base-Backbone interact. energy: -0.208 local terms energy: -174.772440 where: bonds (distance) C4'-P energy: -37.663 bonds (distance) P-C4' energy: -35.356 flat angles C4'-P-C4' energy: -37.218 flat angles P-C4'-P energy: -16.104 tors. eta vs tors. theta energy: -48.431 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -450.659376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.659376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.082012 (E_RNA) where: Base-Base interactions energy: -287.675 where: short stacking energy: -117.743 Base-Backbone interact. energy: -0.633 local terms energy: -162.773832 where: bonds (distance) C4'-P energy: -34.740 bonds (distance) P-C4' energy: -33.040 flat angles C4'-P-C4' energy: -39.082 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -33.374 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: 8 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -435.089407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.089407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.499506 (E_RNA) where: Base-Base interactions energy: -283.942 where: short stacking energy: -118.399 Base-Backbone interact. energy: -0.346 local terms energy: -151.211731 where: bonds (distance) C4'-P energy: -30.548 bonds (distance) P-C4' energy: -35.029 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -28.806 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -407.751434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.751434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.965460 (E_RNA) where: Base-Base interactions energy: -244.195 where: short stacking energy: -121.007 Base-Backbone interact. energy: -0.111 local terms energy: -163.659791 where: bonds (distance) C4'-P energy: -36.470 bonds (distance) P-C4' energy: -32.833 flat angles C4'-P-C4' energy: -33.198 flat angles P-C4'-P energy: -27.940 tors. eta vs tors. theta energy: -33.218 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: 6, replica: 1 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -369.258069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.258069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.341080 (E_RNA) where: Base-Base interactions energy: -229.687 where: short stacking energy: -111.224 Base-Backbone interact. energy: -0.205 local terms energy: -139.449359 where: bonds (distance) C4'-P energy: -35.492 bonds (distance) P-C4' energy: -34.186 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -17.906 tors. eta vs tors. theta energy: -21.454 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: 7, replica: 5 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -370.052764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.052764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.271541 (E_RNA) where: Base-Base interactions energy: -239.977 where: short stacking energy: -98.139 Base-Backbone interact. energy: -2.811 local terms energy: -127.483968 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -35.090 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -24.012 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: 8, replica: 7 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -348.578717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.578717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.625106 (E_RNA) where: Base-Base interactions energy: -224.675 where: short stacking energy: -101.291 Base-Backbone interact. energy: -0.674 local terms energy: -124.276204 where: bonds (distance) C4'-P energy: -31.619 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -14.350 tors. eta vs tors. theta energy: -20.956 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -341.331755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.331755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.570992 (E_RNA) where: Base-Base interactions energy: -215.133 where: short stacking energy: -104.610 Base-Backbone interact. energy: -0.404 local terms energy: -126.033761 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -31.528 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -18.402 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -338.637303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.637303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.671837 (E_RNA) where: Base-Base interactions energy: -211.281 where: short stacking energy: -95.077 Base-Backbone interact. energy: -0.142 local terms energy: -127.248071 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -30.278 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -26.235 tors. eta vs tors. theta energy: -14.756 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -588.805989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.805989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.815290 (E_RNA) where: Base-Base interactions energy: -415.844 where: short stacking energy: -164.065 Base-Backbone interact. energy: -1.000 local terms energy: -171.971097 where: bonds (distance) C4'-P energy: -31.504 bonds (distance) P-C4' energy: -32.967 flat angles C4'-P-C4' energy: -38.611 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -46.440 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -557.237123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.237123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.500208 (E_RNA) where: Base-Base interactions energy: -382.829 where: short stacking energy: -163.730 Base-Backbone interact. energy: 0.126 local terms energy: -174.797327 where: bonds (distance) C4'-P energy: -32.210 bonds (distance) P-C4' energy: -36.269 flat angles C4'-P-C4' energy: -39.412 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -48.216 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: 116 Temperature: 1.000000 Total energy: -438.355629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.355629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.586419 (E_RNA) where: Base-Base interactions energy: -278.681 where: short stacking energy: -134.404 Base-Backbone interact. energy: -0.656 local terms energy: -159.248858 where: bonds (distance) C4'-P energy: -34.473 bonds (distance) P-C4' energy: -23.748 flat angles C4'-P-C4' energy: -38.209 flat angles P-C4'-P energy: -28.115 tors. eta vs tors. theta energy: -34.704 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -450.823119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.823119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.084532 (E_RNA) where: Base-Base interactions energy: -308.820 where: short stacking energy: -137.715 Base-Backbone interact. energy: -0.782 local terms energy: -141.482969 where: bonds (distance) C4'-P energy: -28.634 bonds (distance) P-C4' energy: -32.861 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -28.218 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -385.950195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.950195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.050991 (E_RNA) where: Base-Base interactions energy: -233.609 where: short stacking energy: -98.630 Base-Backbone interact. energy: -0.269 local terms energy: -152.172659 where: bonds (distance) C4'-P energy: -32.045 bonds (distance) P-C4' energy: -33.474 flat angles C4'-P-C4' energy: -36.708 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -27.276 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -389.420482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.420482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.498165 (E_RNA) where: Base-Base interactions energy: -229.544 where: short stacking energy: -114.443 Base-Backbone interact. energy: -0.140 local terms energy: -159.814621 where: bonds (distance) C4'-P energy: -36.329 bonds (distance) P-C4' energy: -38.992 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -31.371 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -393.513724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.513724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.674194 (E_RNA) where: Base-Base interactions energy: -257.656 where: short stacking energy: -115.298 Base-Backbone interact. energy: -0.101 local terms energy: -135.917502 where: bonds (distance) C4'-P energy: -29.412 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -28.745 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -350.879440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.879440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.898547 (E_RNA) where: Base-Base interactions energy: -214.760 where: short stacking energy: -100.790 Base-Backbone interact. energy: -1.409 local terms energy: -134.729735 where: bonds (distance) C4'-P energy: -34.648 bonds (distance) P-C4' energy: -31.241 flat angles C4'-P-C4' energy: -20.286 flat angles P-C4'-P energy: -27.276 tors. eta vs tors. theta energy: -21.279 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -344.024683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.024683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.619832 (E_RNA) where: Base-Base interactions energy: -225.053 where: short stacking energy: -97.241 Base-Backbone interact. energy: -0.696 local terms energy: -118.871510 where: bonds (distance) C4'-P energy: -32.768 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -26.804 flat angles P-C4'-P energy: -16.535 tors. eta vs tors. theta energy: -17.687 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -323.144299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.144299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.415834 (E_RNA) where: Base-Base interactions energy: -201.316 where: short stacking energy: -87.930 Base-Backbone interact. energy: -0.576 local terms energy: -121.523272 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -33.854 flat angles P-C4'-P energy: -16.383 tors. eta vs tors. theta energy: -13.249 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: 1, replica: 6 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -580.241099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.241099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.365669 (E_RNA) where: Base-Base interactions energy: -401.861 where: short stacking energy: -159.088 Base-Backbone interact. energy: -0.272 local terms energy: -178.232609 where: bonds (distance) C4'-P energy: -31.121 bonds (distance) P-C4' energy: -35.912 flat angles C4'-P-C4' energy: -40.742 flat angles P-C4'-P energy: -27.081 tors. eta vs tors. theta energy: -43.377 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: 4 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -553.046467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.046467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.434107 (E_RNA) where: Base-Base interactions energy: -381.264 where: short stacking energy: -169.520 Base-Backbone interact. energy: -0.705 local terms energy: -171.464592 where: bonds (distance) C4'-P energy: -33.783 bonds (distance) P-C4' energy: -33.661 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -45.987 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -470.656646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.656646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.671076 (E_RNA) where: Base-Base interactions energy: -301.391 where: short stacking energy: -141.606 Base-Backbone interact. energy: -0.304 local terms energy: -168.975850 where: bonds (distance) C4'-P energy: -34.412 bonds (distance) P-C4' energy: -33.442 flat angles C4'-P-C4' energy: -36.734 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -40.181 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: 4, replica: 8 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -452.921558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.921558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.031050 (E_RNA) where: Base-Base interactions energy: -295.901 where: short stacking energy: -121.227 Base-Backbone interact. energy: -0.727 local terms energy: -156.403019 where: bonds (distance) C4'-P energy: -32.942 bonds (distance) P-C4' energy: -35.300 flat angles C4'-P-C4' energy: -34.198 flat angles P-C4'-P energy: -25.935 tors. eta vs tors. theta energy: -28.028 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -384.153939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.153939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.356412 (E_RNA) where: Base-Base interactions energy: -248.428 where: short stacking energy: -115.590 Base-Backbone interact. energy: -0.537 local terms energy: -135.391351 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -36.272 flat angles C4'-P-C4' energy: -25.001 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -24.555 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -418.566188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.566188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.644252 (E_RNA) where: Base-Base interactions energy: -278.646 where: short stacking energy: -125.838 Base-Backbone interact. energy: 1.281 local terms energy: -141.279691 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -34.100 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -16.751 tors. eta vs tors. theta energy: -32.621 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -344.470412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.470412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.667737 (E_RNA) where: Base-Base interactions energy: -216.491 where: short stacking energy: -102.398 Base-Backbone interact. energy: 0.365 local terms energy: -128.541458 where: bonds (distance) C4'-P energy: -26.461 bonds (distance) P-C4' energy: -32.215 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -15.222 tors. eta vs tors. theta energy: -24.108 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -356.865891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.865891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.274149 (E_RNA) where: Base-Base interactions energy: -222.784 where: short stacking energy: -102.048 Base-Backbone interact. energy: -0.215 local terms energy: -134.275458 where: bonds (distance) C4'-P energy: -29.983 bonds (distance) P-C4' energy: -32.482 flat angles C4'-P-C4' energy: -34.736 flat angles P-C4'-P energy: -14.506 tors. eta vs tors. theta energy: -22.569 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: 9, replica: 7 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -340.381358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.381358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.766288 (E_RNA) where: Base-Base interactions energy: -210.353 where: short stacking energy: -99.023 Base-Backbone interact. energy: -0.528 local terms energy: -129.885842 where: bonds (distance) C4'-P energy: -28.124 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -23.565 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -329.191337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.191337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.462048 (E_RNA) where: Base-Base interactions energy: -192.156 where: short stacking energy: -81.926 Base-Backbone interact. energy: -0.372 local terms energy: -136.934217 where: bonds (distance) C4'-P energy: -31.014 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -24.574 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: 1, replica: 6 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -588.421865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.421865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.460623 (E_RNA) where: Base-Base interactions energy: -407.533 where: short stacking energy: -164.890 Base-Backbone interact. energy: -0.429 local terms energy: -180.498908 where: bonds (distance) C4'-P energy: -33.065 bonds (distance) P-C4' energy: -33.751 flat angles C4'-P-C4' energy: -41.219 flat angles P-C4'-P energy: -25.604 tors. eta vs tors. theta energy: -46.860 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: 2, replica: 4 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -561.139798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.139798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.180498 (E_RNA) where: Base-Base interactions energy: -375.141 where: short stacking energy: -174.694 Base-Backbone interact. energy: -0.362 local terms energy: -185.677629 where: bonds (distance) C4'-P energy: -30.444 bonds (distance) P-C4' energy: -39.714 flat angles C4'-P-C4' energy: -39.195 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -53.518 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -476.440794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.440794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.465537 (E_RNA) where: Base-Base interactions energy: -315.372 where: short stacking energy: -149.215 Base-Backbone interact. energy: -0.450 local terms energy: -160.642910 where: bonds (distance) C4'-P energy: -29.412 bonds (distance) P-C4' energy: -33.757 flat angles C4'-P-C4' energy: -35.315 flat angles P-C4'-P energy: -25.894 tors. eta vs tors. theta energy: -36.265 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: 4, replica: 2 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -425.058540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.058540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.159535 (E_RNA) where: Base-Base interactions energy: -277.223 where: short stacking energy: -121.584 Base-Backbone interact. energy: 0.304 local terms energy: -148.239848 where: bonds (distance) C4'-P energy: -30.556 bonds (distance) P-C4' energy: -30.838 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -31.765 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: 5, replica: 1 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -398.257354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.257354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.354857 (E_RNA) where: Base-Base interactions energy: -244.717 where: short stacking energy: -116.028 Base-Backbone interact. energy: -0.852 local terms energy: -152.785310 where: bonds (distance) C4'-P energy: -34.805 bonds (distance) P-C4' energy: -33.014 flat angles C4'-P-C4' energy: -34.464 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -28.592 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -392.529492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.529492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.599237 (E_RNA) where: Base-Base interactions energy: -243.477 where: short stacking energy: -121.663 Base-Backbone interact. energy: 0.606 local terms energy: -149.728398 where: bonds (distance) C4'-P energy: -27.433 bonds (distance) P-C4' energy: -30.026 flat angles C4'-P-C4' energy: -39.104 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -28.035 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: 7, replica: 10 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -362.768705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.768705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.793985 (E_RNA) where: Base-Base interactions energy: -232.370 where: short stacking energy: -103.971 Base-Backbone interact. energy: -0.619 local terms energy: -129.804865 where: bonds (distance) C4'-P energy: -32.187 bonds (distance) P-C4' energy: -33.677 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -16.082 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: 8, replica: 9 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -339.030271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.030271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.745596 (E_RNA) where: Base-Base interactions energy: -205.565 where: short stacking energy: -103.096 Base-Backbone interact. energy: -0.581 local terms energy: -133.599259 where: bonds (distance) C4'-P energy: -27.927 bonds (distance) P-C4' energy: -29.355 flat angles C4'-P-C4' energy: -35.370 flat angles P-C4'-P energy: -16.614 tors. eta vs tors. theta energy: -24.333 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: 9, replica: 3 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -334.176597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.176597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.176597 (E_RNA) where: Base-Base interactions energy: -212.774 where: short stacking energy: -91.868 Base-Backbone interact. energy: -0.612 local terms energy: -120.791211 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -20.585 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: 10, replica: 7 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -323.181855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.181855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.600795 (E_RNA) where: Base-Base interactions energy: -194.737 where: short stacking energy: -85.151 Base-Backbone interact. energy: -0.204 local terms energy: -128.659831 where: bonds (distance) C4'-P energy: -33.552 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -27.377 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -18.181 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: 1, replica: 6 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -582.623869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.623869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.685712 (E_RNA) where: Base-Base interactions energy: -398.949 where: short stacking energy: -159.886 Base-Backbone interact. energy: -2.232 local terms energy: -181.504936 where: bonds (distance) C4'-P energy: -36.375 bonds (distance) P-C4' energy: -31.552 flat angles C4'-P-C4' energy: -40.168 flat angles P-C4'-P energy: -31.532 tors. eta vs tors. theta energy: -41.878 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: 4 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -559.775596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.775596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.810417 (E_RNA) where: Base-Base interactions energy: -377.564 where: short stacking energy: -161.118 Base-Backbone interact. energy: -0.179 local terms energy: -182.067290 where: bonds (distance) C4'-P energy: -33.329 bonds (distance) P-C4' energy: -36.212 flat angles C4'-P-C4' energy: -39.246 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -49.336 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -500.700883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.700883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.959968 (E_RNA) where: Base-Base interactions energy: -343.367 where: short stacking energy: -157.713 Base-Backbone interact. energy: -0.166 local terms energy: -157.427189 where: bonds (distance) C4'-P energy: -27.089 bonds (distance) P-C4' energy: -35.922 flat angles C4'-P-C4' energy: -35.778 flat angles P-C4'-P energy: -15.593 tors. eta vs tors. theta energy: -43.046 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -407.252515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.252515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.328191 (E_RNA) where: Base-Base interactions energy: -258.914 where: short stacking energy: -131.699 Base-Backbone interact. energy: 0.623 local terms energy: -149.037501 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -35.002 flat angles C4'-P-C4' energy: -36.755 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -28.299 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -439.484878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.484878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.614293 (E_RNA) where: Base-Base interactions energy: -280.859 where: short stacking energy: -122.893 Base-Backbone interact. energy: -0.598 local terms energy: -158.157353 where: bonds (distance) C4'-P energy: -36.640 bonds (distance) P-C4' energy: -34.182 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -35.714 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -398.826229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.826229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.986941 (E_RNA) where: Base-Base interactions energy: -259.582 where: short stacking energy: -117.872 Base-Backbone interact. energy: 2.036 local terms energy: -141.441700 where: bonds (distance) C4'-P energy: -32.530 bonds (distance) P-C4' energy: -31.109 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -26.405 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: 7, replica: 10 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -360.047598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.047598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.608682 (E_RNA) where: Base-Base interactions energy: -223.453 where: short stacking energy: -107.720 Base-Backbone interact. energy: -0.079 local terms energy: -137.076065 where: bonds (distance) C4'-P energy: -31.178 bonds (distance) P-C4' energy: -29.777 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -24.298 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: 8, replica: 9 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -362.485323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.485323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.661612 (E_RNA) where: Base-Base interactions energy: -224.432 where: short stacking energy: -107.605 Base-Backbone interact. energy: -0.262 local terms energy: -137.968315 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -35.558 flat angles C4'-P-C4' energy: -36.941 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -21.313 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -349.276909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.276909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.644152 (E_RNA) where: Base-Base interactions energy: -219.475 where: short stacking energy: -98.876 Base-Backbone interact. energy: -0.457 local terms energy: -129.711357 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -15.827 tors. eta vs tors. theta energy: -24.224 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -343.532727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.532727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.823767 (E_RNA) where: Base-Base interactions energy: -223.891 where: short stacking energy: -106.182 Base-Backbone interact. energy: -0.103 local terms energy: -119.829806 where: bonds (distance) C4'-P energy: -19.304 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -34.914 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -22.703 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: 1, replica: 4 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -570.148746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.148746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.266210 (E_RNA) where: Base-Base interactions energy: -396.335 where: short stacking energy: -172.764 Base-Backbone interact. energy: -0.410 local terms energy: -173.520541 where: bonds (distance) C4'-P energy: -30.671 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -38.977 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -50.303 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -575.243909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.243909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.262324 (E_RNA) where: Base-Base interactions energy: -385.373 where: short stacking energy: -162.191 Base-Backbone interact. energy: -0.692 local terms energy: -189.196933 where: bonds (distance) C4'-P energy: -40.552 bonds (distance) P-C4' energy: -35.649 flat angles C4'-P-C4' energy: -38.714 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -50.679 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -507.148885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.148885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.562753 (E_RNA) where: Base-Base interactions energy: -333.322 where: short stacking energy: -149.162 Base-Backbone interact. energy: -0.456 local terms energy: -173.784934 where: bonds (distance) C4'-P energy: -36.696 bonds (distance) P-C4' energy: -36.914 flat angles C4'-P-C4' energy: -36.204 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -44.543 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: 1 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -395.023576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.023576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.086296 (E_RNA) where: Base-Base interactions energy: -245.330 where: short stacking energy: -119.584 Base-Backbone interact. energy: -0.111 local terms energy: -149.645314 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -34.201 flat angles C4'-P-C4' energy: -33.550 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -33.131 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -410.281389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.281389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.435755 (E_RNA) where: Base-Base interactions energy: -262.559 where: short stacking energy: -120.287 Base-Backbone interact. energy: -0.764 local terms energy: -147.112392 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -41.320 flat angles C4'-P-C4' energy: -34.470 flat angles P-C4'-P energy: -16.005 tors. eta vs tors. theta energy: -30.407 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -413.833791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.833791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.000054 (E_RNA) where: Base-Base interactions energy: -262.229 where: short stacking energy: -125.624 Base-Backbone interact. energy: -0.468 local terms energy: -151.302259 where: bonds (distance) C4'-P energy: -34.912 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -35.224 flat angles P-C4'-P energy: -16.163 tors. eta vs tors. theta energy: -37.965 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -378.348411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.348411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.400605 (E_RNA) where: Base-Base interactions energy: -231.848 where: short stacking energy: -109.629 Base-Backbone interact. energy: -0.567 local terms energy: -145.985424 where: bonds (distance) C4'-P energy: -32.549 bonds (distance) P-C4' energy: -34.081 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -15.194 tors. eta vs tors. theta energy: -32.023 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: 8, replica: 9 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -365.755794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.755794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.883171 (E_RNA) where: Base-Base interactions energy: -228.536 where: short stacking energy: -103.488 Base-Backbone interact. energy: -0.353 local terms energy: -136.994073 where: bonds (distance) C4'-P energy: -27.127 bonds (distance) P-C4' energy: -32.097 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -24.967 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: 9, replica: 7 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -339.767513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.767513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.253288 (E_RNA) where: Base-Base interactions energy: -210.967 where: short stacking energy: -97.669 Base-Backbone interact. energy: -0.547 local terms energy: -128.739494 where: bonds (distance) C4'-P energy: -21.603 bonds (distance) P-C4' energy: -31.148 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -20.404 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -331.765188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.765188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.193563 (E_RNA) where: Base-Base interactions energy: -208.310 where: short stacking energy: -98.038 Base-Backbone interact. energy: 0.790 local terms energy: -124.673681 where: bonds (distance) C4'-P energy: -30.318 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -25.230 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -19.220 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -566.329674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.329674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.334201 (E_RNA) where: Base-Base interactions energy: -386.472 where: short stacking energy: -166.456 Base-Backbone interact. energy: -0.131 local terms energy: -179.731847 where: bonds (distance) C4'-P energy: -29.250 bonds (distance) P-C4' energy: -36.461 flat angles C4'-P-C4' energy: -41.272 flat angles P-C4'-P energy: -27.689 tors. eta vs tors. theta energy: -45.060 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -559.136315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.136315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.186569 (E_RNA) where: Base-Base interactions energy: -374.881 where: short stacking energy: -152.578 Base-Backbone interact. energy: -0.641 local terms energy: -183.665043 where: bonds (distance) C4'-P energy: -31.523 bonds (distance) P-C4' energy: -41.095 flat angles C4'-P-C4' energy: -37.155 flat angles P-C4'-P energy: -26.446 tors. eta vs tors. theta energy: -47.446 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -491.938969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.938969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.076476 (E_RNA) where: Base-Base interactions energy: -340.675 where: short stacking energy: -150.669 Base-Backbone interact. energy: -0.357 local terms energy: -151.044847 where: bonds (distance) C4'-P energy: -32.561 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -18.064 tors. eta vs tors. theta energy: -39.969 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -441.555301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.555301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.657758 (E_RNA) where: Base-Base interactions energy: -290.843 where: short stacking energy: -150.983 Base-Backbone interact. energy: -0.551 local terms energy: -150.262983 where: bonds (distance) C4'-P energy: -27.710 bonds (distance) P-C4' energy: -28.889 flat angles C4'-P-C4' energy: -35.943 flat angles P-C4'-P energy: -16.435 tors. eta vs tors. theta energy: -41.286 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -414.528638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.528638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.538860 (E_RNA) where: Base-Base interactions energy: -277.258 where: short stacking energy: -119.803 Base-Backbone interact. energy: 1.709 local terms energy: -138.990292 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -35.558 flat angles C4'-P-C4' energy: -24.899 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -29.975 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -370.066001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.066001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.110014 (E_RNA) where: Base-Base interactions energy: -228.268 where: short stacking energy: -115.181 Base-Backbone interact. energy: -0.283 local terms energy: -141.558782 where: bonds (distance) C4'-P energy: -28.857 bonds (distance) P-C4' energy: -30.459 flat angles C4'-P-C4' energy: -34.406 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -27.335 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -378.295890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.295890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.611425 (E_RNA) where: Base-Base interactions energy: -240.569 where: short stacking energy: -125.955 Base-Backbone interact. energy: -0.163 local terms energy: -137.879642 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -23.531 flat angles C4'-P-C4' energy: -36.870 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -27.099 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: 8, replica: 7 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -353.852626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.852626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.928493 (E_RNA) where: Base-Base interactions energy: -218.087 where: short stacking energy: -106.042 Base-Backbone interact. energy: 2.152 local terms energy: -137.994356 where: bonds (distance) C4'-P energy: -30.158 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -33.596 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -28.787 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: 9, replica: 9 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -325.954186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.954186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.186817 (E_RNA) where: Base-Base interactions energy: -203.502 where: short stacking energy: -86.216 Base-Backbone interact. energy: 0.302 local terms energy: -122.987550 where: bonds (distance) C4'-P energy: -30.677 bonds (distance) P-C4' energy: -34.999 flat angles C4'-P-C4' energy: -24.263 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -14.916 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: 10, replica: 3 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -329.938598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.938598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.083091 (E_RNA) where: Base-Base interactions energy: -209.098 where: short stacking energy: -103.633 Base-Backbone interact. energy: -0.961 local terms energy: -120.023412 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -24.551 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -19.029 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: 1, replica: 4 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -571.419818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.419818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.531526 (E_RNA) where: Base-Base interactions energy: -391.981 where: short stacking energy: -170.579 Base-Backbone interact. energy: -0.027 local terms energy: -179.523303 where: bonds (distance) C4'-P energy: -31.394 bonds (distance) P-C4' energy: -40.241 flat angles C4'-P-C4' energy: -38.143 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -46.809 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: 6 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -550.450546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.450546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.675016 (E_RNA) where: Base-Base interactions energy: -373.249 where: short stacking energy: -156.265 Base-Backbone interact. energy: -0.860 local terms energy: -176.565660 where: bonds (distance) C4'-P energy: -31.417 bonds (distance) P-C4' energy: -34.110 flat angles C4'-P-C4' energy: -38.706 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -51.080 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -509.988393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.988393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.007440 (E_RNA) where: Base-Base interactions energy: -334.262 where: short stacking energy: -146.404 Base-Backbone interact. energy: -0.280 local terms energy: -175.464762 where: bonds (distance) C4'-P energy: -33.150 bonds (distance) P-C4' energy: -36.055 flat angles C4'-P-C4' energy: -38.639 flat angles P-C4'-P energy: -25.763 tors. eta vs tors. theta energy: -41.857 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -454.500263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.500263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.507141 (E_RNA) where: Base-Base interactions energy: -306.496 where: short stacking energy: -147.146 Base-Backbone interact. energy: -0.109 local terms energy: -147.902835 where: bonds (distance) C4'-P energy: -30.851 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -14.361 tors. eta vs tors. theta energy: -41.843 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -401.893562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.893562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.159450 (E_RNA) where: Base-Base interactions energy: -245.666 where: short stacking energy: -123.746 Base-Backbone interact. energy: 0.712 local terms energy: -157.205493 where: bonds (distance) C4'-P energy: -33.856 bonds (distance) P-C4' energy: -28.227 flat angles C4'-P-C4' energy: -38.548 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -32.718 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: 6, replica: 1 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -391.008845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.008845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.134936 (E_RNA) where: Base-Base interactions energy: -242.557 where: short stacking energy: -111.668 Base-Backbone interact. energy: -0.034 local terms energy: -148.543273 where: bonds (distance) C4'-P energy: -34.077 bonds (distance) P-C4' energy: -30.997 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -32.664 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: 7, replica: 5 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -375.675232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.675232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.055881 (E_RNA) where: Base-Base interactions energy: -226.108 where: short stacking energy: -103.124 Base-Backbone interact. energy: -0.395 local terms energy: -149.553238 where: bonds (distance) C4'-P energy: -30.874 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -34.561 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -32.286 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: 8, replica: 7 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -347.551779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.551779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.551779 (E_RNA) where: Base-Base interactions energy: -215.104 where: short stacking energy: -93.812 Base-Backbone interact. energy: 0.703 local terms energy: -133.151153 where: bonds (distance) C4'-P energy: -22.353 bonds (distance) P-C4' energy: -33.639 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -24.876 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: 9, replica: 9 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -322.909760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.909760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.957174 (E_RNA) where: Base-Base interactions energy: -193.816 where: short stacking energy: -81.036 Base-Backbone interact. energy: 2.050 local terms energy: -131.190902 where: bonds (distance) C4'-P energy: -31.088 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -19.650 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: 10, replica: 3 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -319.905499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.905499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.595433 (E_RNA) where: Base-Base interactions energy: -207.628 where: short stacking energy: -90.640 Base-Backbone interact. energy: -0.759 local terms energy: -112.208338 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -15.786 tors. eta vs tors. theta energy: -12.299 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: 1, replica: 4 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -556.064727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.064727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.095038 (E_RNA) where: Base-Base interactions energy: -385.562 where: short stacking energy: -170.649 Base-Backbone interact. energy: -1.579 local terms energy: -168.953863 where: bonds (distance) C4'-P energy: -33.986 bonds (distance) P-C4' energy: -31.171 flat angles C4'-P-C4' energy: -40.088 flat angles P-C4'-P energy: -17.059 tors. eta vs tors. theta energy: -46.649 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: 8 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -515.516039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.516039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.555887 (E_RNA) where: Base-Base interactions energy: -341.145 where: short stacking energy: -158.403 Base-Backbone interact. energy: -0.085 local terms energy: -174.325041 where: bonds (distance) C4'-P energy: -33.901 bonds (distance) P-C4' energy: -36.195 flat angles C4'-P-C4' energy: -35.777 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -45.463 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: 6 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -553.065080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.065080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.218927 (E_RNA) where: Base-Base interactions energy: -372.291 where: short stacking energy: -161.073 Base-Backbone interact. energy: -0.796 local terms energy: -180.131552 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -36.390 flat angles C4'-P-C4' energy: -37.227 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -55.639 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: 2 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -437.818706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.818706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.955107 (E_RNA) where: Base-Base interactions energy: -284.142 where: short stacking energy: -126.658 Base-Backbone interact. energy: -1.904 local terms energy: -151.909309 where: bonds (distance) C4'-P energy: -33.026 bonds (distance) P-C4' energy: -35.769 flat angles C4'-P-C4' energy: -23.359 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -35.310 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: 10 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -396.074426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.074426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.929035 (E_RNA) where: Base-Base interactions energy: -253.467 where: short stacking energy: -114.380 Base-Backbone interact. energy: -0.902 local terms energy: -142.559787 where: bonds (distance) C4'-P energy: -34.064 bonds (distance) P-C4' energy: -31.746 flat angles C4'-P-C4' energy: -32.790 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -21.754 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: 6, replica: 5 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -370.301872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.301872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.348179 (E_RNA) where: Base-Base interactions energy: -224.571 where: short stacking energy: -109.600 Base-Backbone interact. energy: -0.479 local terms energy: -145.298629 where: bonds (distance) C4'-P energy: -28.990 bonds (distance) P-C4' energy: -33.366 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -28.003 tors. eta vs tors. theta energy: -25.429 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -365.495870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.495870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.713348 (E_RNA) where: Base-Base interactions energy: -234.854 where: short stacking energy: -116.733 Base-Backbone interact. energy: -0.092 local terms energy: -130.766754 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -22.171 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -36.081 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -355.549531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.549531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.553288 (E_RNA) where: Base-Base interactions energy: -223.850 where: short stacking energy: -104.198 Base-Backbone interact. energy: -0.482 local terms energy: -131.221301 where: bonds (distance) C4'-P energy: -29.777 bonds (distance) P-C4' energy: -32.458 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -17.655 tors. eta vs tors. theta energy: -21.699 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -330.866594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.866594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.258165 (E_RNA) where: Base-Base interactions energy: -206.029 where: short stacking energy: -93.808 Base-Backbone interact. energy: -1.245 local terms energy: -123.983597 where: bonds (distance) C4'-P energy: -33.105 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -24.143 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -13.581 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -320.775132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.775132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.183804 (E_RNA) where: Base-Base interactions energy: -201.965 where: short stacking energy: -94.460 Base-Backbone interact. energy: -0.402 local terms energy: -118.816734 where: bonds (distance) C4'-P energy: -30.143 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -10.351 tors. eta vs tors. theta energy: -21.473 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: 1, replica: 4 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -560.707025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.707025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.901841 (E_RNA) where: Base-Base interactions energy: -384.775 where: short stacking energy: -155.784 Base-Backbone interact. energy: 0.211 local terms energy: -176.337813 where: bonds (distance) C4'-P energy: -35.389 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -42.568 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -46.032 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -500.063187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.063187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.068172 (E_RNA) where: Base-Base interactions energy: -345.726 where: short stacking energy: -146.638 Base-Backbone interact. energy: 0.087 local terms energy: -154.428811 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -29.856 flat angles C4'-P-C4' energy: -36.254 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -41.962 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -528.648893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.648893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.148866 (E_RNA) where: Base-Base interactions energy: -359.698 where: short stacking energy: -148.125 Base-Backbone interact. energy: -0.108 local terms energy: -169.342871 where: bonds (distance) C4'-P energy: -34.069 bonds (distance) P-C4' energy: -36.384 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -27.010 tors. eta vs tors. theta energy: -41.169 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -446.360181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.360181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.505067 (E_RNA) where: Base-Base interactions energy: -283.412 where: short stacking energy: -130.474 Base-Backbone interact. energy: -0.738 local terms energy: -162.354570 where: bonds (distance) C4'-P energy: -31.266 bonds (distance) P-C4' energy: -37.770 flat angles C4'-P-C4' energy: -35.017 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -36.552 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: 124 Temperature: 1.100000 Total energy: -384.420567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.420567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.439483 (E_RNA) where: Base-Base interactions energy: -244.793 where: short stacking energy: -121.933 Base-Backbone interact. energy: -0.059 local terms energy: -139.587843 where: bonds (distance) C4'-P energy: -32.291 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -30.659 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -385.410573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.410573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.931274 (E_RNA) where: Base-Base interactions energy: -252.461 where: short stacking energy: -115.900 Base-Backbone interact. energy: 0.275 local terms energy: -133.744911 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -21.786 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -27.479 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: 124 Temperature: 1.200000 Total energy: -378.121309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.121309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.357800 (E_RNA) where: Base-Base interactions energy: -250.106 where: short stacking energy: -106.106 Base-Backbone interact. energy: 2.243 local terms energy: -130.495259 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -33.950 flat angles C4'-P-C4' energy: -21.827 flat angles P-C4'-P energy: -18.390 tors. eta vs tors. theta energy: -28.304 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: 1 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -334.243511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.243511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.484905 (E_RNA) where: Base-Base interactions energy: -207.327 where: short stacking energy: -94.775 Base-Backbone interact. energy: -1.293 local terms energy: -125.864469 where: bonds (distance) C4'-P energy: -29.568 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -21.253 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -344.545753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.545753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.994698 (E_RNA) where: Base-Base interactions energy: -228.926 where: short stacking energy: -109.145 Base-Backbone interact. energy: 0.676 local terms energy: -116.745005 where: bonds (distance) C4'-P energy: -24.742 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -23.054 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -25.028 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -319.743967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.743967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.764449 (E_RNA) where: Base-Base interactions energy: -202.431 where: short stacking energy: -90.881 Base-Backbone interact. energy: 1.656 local terms energy: -118.990188 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -13.451 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: 1, replica: 4 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -542.987792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.987792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.055858 (E_RNA) where: Base-Base interactions energy: -369.630 where: short stacking energy: -148.045 Base-Backbone interact. energy: -0.162 local terms energy: -173.264468 where: bonds (distance) C4'-P energy: -34.350 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -37.750 flat angles P-C4'-P energy: -29.040 tors. eta vs tors. theta energy: -43.877 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -554.506711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.506711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.585769 (E_RNA) where: Base-Base interactions energy: -376.364 where: short stacking energy: -162.730 Base-Backbone interact. energy: -0.178 local terms energy: -178.043927 where: bonds (distance) C4'-P energy: -35.009 bonds (distance) P-C4' energy: -35.904 flat angles C4'-P-C4' energy: -36.796 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -47.289 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: 8 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -496.952060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.952060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.051311 (E_RNA) where: Base-Base interactions energy: -334.513 where: short stacking energy: -147.079 Base-Backbone interact. energy: -0.046 local terms energy: -162.492256 where: bonds (distance) C4'-P energy: -32.956 bonds (distance) P-C4' energy: -35.492 flat angles C4'-P-C4' energy: -33.454 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -37.695 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -430.388775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.388775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.549915 (E_RNA) where: Base-Base interactions energy: -291.513 where: short stacking energy: -144.531 Base-Backbone interact. energy: -0.688 local terms energy: -138.348817 where: bonds (distance) C4'-P energy: -28.692 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -31.980 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -379.725926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.725926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.900449 (E_RNA) where: Base-Base interactions energy: -238.104 where: short stacking energy: -115.775 Base-Backbone interact. energy: -0.806 local terms energy: -140.991055 where: bonds (distance) C4'-P energy: -35.472 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -28.056 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -404.144619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.144619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.225660 (E_RNA) where: Base-Base interactions energy: -255.389 where: short stacking energy: -128.856 Base-Backbone interact. energy: -0.953 local terms energy: -147.883486 where: bonds (distance) C4'-P energy: -29.007 bonds (distance) P-C4' energy: -32.431 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -36.313 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -372.607539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.607539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.732372 (E_RNA) where: Base-Base interactions energy: -241.698 where: short stacking energy: -102.417 Base-Backbone interact. energy: -0.172 local terms energy: -130.862005 where: bonds (distance) C4'-P energy: -29.178 bonds (distance) P-C4' energy: -34.913 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -18.083 tors. eta vs tors. theta energy: -19.986 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: 1 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -351.825310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.825310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.975502 (E_RNA) where: Base-Base interactions energy: -214.758 where: short stacking energy: -104.363 Base-Backbone interact. energy: -0.162 local terms energy: -137.055617 where: bonds (distance) C4'-P energy: -29.354 bonds (distance) P-C4' energy: -30.509 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -25.688 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: 9, replica: 3 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -350.644130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.644130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.910926 (E_RNA) where: Base-Base interactions energy: -228.408 where: short stacking energy: -105.939 Base-Backbone interact. energy: 0.047 local terms energy: -122.549460 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -23.559 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -335.139043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.139043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.533393 (E_RNA) where: Base-Base interactions energy: -213.086 where: short stacking energy: -100.798 Base-Backbone interact. energy: 3.835 local terms energy: -126.282205 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -26.821 flat angles P-C4'-P energy: -15.525 tors. eta vs tors. theta energy: -28.735 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -560.143112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.143112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.349763 (E_RNA) where: Base-Base interactions energy: -392.653 where: short stacking energy: -154.922 Base-Backbone interact. energy: -0.361 local terms energy: -167.336185 where: bonds (distance) C4'-P energy: -28.666 bonds (distance) P-C4' energy: -36.923 flat angles C4'-P-C4' energy: -36.330 flat angles P-C4'-P energy: -25.876 tors. eta vs tors. theta energy: -39.541 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: 4 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -561.004112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.004112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.338085 (E_RNA) where: Base-Base interactions energy: -393.536 where: short stacking energy: -150.513 Base-Backbone interact. energy: -1.267 local terms energy: -166.535933 where: bonds (distance) C4'-P energy: -32.061 bonds (distance) P-C4' energy: -33.175 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -26.005 tors. eta vs tors. theta energy: -45.047 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -448.563717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.563717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.721873 (E_RNA) where: Base-Base interactions energy: -295.727 where: short stacking energy: -138.606 Base-Backbone interact. energy: -1.118 local terms energy: -151.877207 where: bonds (distance) C4'-P energy: -30.478 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -35.891 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -34.458 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: 8 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -474.661380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.661380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.686823 (E_RNA) where: Base-Base interactions energy: -314.230 where: short stacking energy: -136.135 Base-Backbone interact. energy: -0.233 local terms energy: -160.223248 where: bonds (distance) C4'-P energy: -27.951 bonds (distance) P-C4' energy: -36.128 flat angles C4'-P-C4' energy: -36.184 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -35.675 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: 5, replica: 5 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -379.870198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.870198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.123813 (E_RNA) where: Base-Base interactions energy: -234.651 where: short stacking energy: -112.242 Base-Backbone interact. energy: 0.523 local terms energy: -145.996175 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -35.644 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -27.270 tors. eta vs tors. theta energy: -23.913 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -376.495958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.495958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.130382 (E_RNA) where: Base-Base interactions energy: -236.382 where: short stacking energy: -107.097 Base-Backbone interact. energy: -0.478 local terms energy: -140.269541 where: bonds (distance) C4'-P energy: -29.635 bonds (distance) P-C4' energy: -33.741 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -23.804 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: 1 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -372.351369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.351369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.454870 (E_RNA) where: Base-Base interactions energy: -233.421 where: short stacking energy: -121.052 Base-Backbone interact. energy: 0.050 local terms energy: -139.083919 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -29.778 flat angles C4'-P-C4' energy: -34.887 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -33.721 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: 8, replica: 9 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -352.853581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.853581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.994960 (E_RNA) where: Base-Base interactions energy: -229.683 where: short stacking energy: -91.014 Base-Backbone interact. energy: -0.117 local terms energy: -123.195194 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -31.940 flat angles C4'-P-C4' energy: -26.916 flat angles P-C4'-P energy: -15.430 tors. eta vs tors. theta energy: -22.053 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: 9, replica: 7 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -341.628088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.628088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.895389 (E_RNA) where: Base-Base interactions energy: -202.964 where: short stacking energy: -93.002 Base-Backbone interact. energy: -0.473 local terms energy: -138.458615 where: bonds (distance) C4'-P energy: -29.514 bonds (distance) P-C4' energy: -32.296 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -19.362 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -325.350979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.350979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.760953 (E_RNA) where: Base-Base interactions energy: -209.727 where: short stacking energy: -93.555 Base-Backbone interact. energy: -1.252 local terms energy: -114.781327 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -33.361 flat angles C4'-P-C4' energy: -19.162 flat angles P-C4'-P energy: -14.765 tors. eta vs tors. theta energy: -22.566 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: 1, replica: 6 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -571.689105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.689105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.692638 (E_RNA) where: Base-Base interactions energy: -400.322 where: short stacking energy: -162.846 Base-Backbone interact. energy: -0.505 local terms energy: -170.866215 where: bonds (distance) C4'-P energy: -33.446 bonds (distance) P-C4' energy: -32.823 flat angles C4'-P-C4' energy: -38.026 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -44.029 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -561.677655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.677655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.854417 (E_RNA) where: Base-Base interactions energy: -381.587 where: short stacking energy: -166.943 Base-Backbone interact. energy: -0.497 local terms energy: -179.770216 where: bonds (distance) C4'-P energy: -32.524 bonds (distance) P-C4' energy: -37.068 flat angles C4'-P-C4' energy: -35.496 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -53.179 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: 127 Temperature: 1.000000 Total energy: -473.922697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.922697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.024119 (E_RNA) where: Base-Base interactions energy: -319.502 where: short stacking energy: -135.093 Base-Backbone interact. energy: -1.095 local terms energy: -153.427081 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -34.287 flat angles C4'-P-C4' energy: -33.966 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -34.850 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -467.405522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.405522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.513098 (E_RNA) where: Base-Base interactions energy: -310.924 where: short stacking energy: -140.383 Base-Backbone interact. energy: 0.627 local terms energy: -157.215915 where: bonds (distance) C4'-P energy: -32.050 bonds (distance) P-C4' energy: -31.419 flat angles C4'-P-C4' energy: -33.866 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -36.683 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -389.581839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.581839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.717621 (E_RNA) where: Base-Base interactions energy: -242.447 where: short stacking energy: -124.296 Base-Backbone interact. energy: -0.159 local terms energy: -147.111058 where: bonds (distance) C4'-P energy: -34.035 bonds (distance) P-C4' energy: -33.374 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -12.591 tors. eta vs tors. theta energy: -34.205 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -366.484899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.484899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.596740 (E_RNA) where: Base-Base interactions energy: -230.645 where: short stacking energy: -113.696 Base-Backbone interact. energy: 1.416 local terms energy: -137.368534 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -34.014 flat angles C4'-P-C4' energy: -27.098 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -25.419 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -372.146709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.146709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.434495 (E_RNA) where: Base-Base interactions energy: -232.346 where: short stacking energy: -118.949 Base-Backbone interact. energy: 0.550 local terms energy: -140.637594 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -30.966 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -28.221 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: 8, replica: 7 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -355.157550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.157550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.995862 (E_RNA) where: Base-Base interactions energy: -214.939 where: short stacking energy: -100.782 Base-Backbone interact. energy: -0.011 local terms energy: -141.045403 where: bonds (distance) C4'-P energy: -33.856 bonds (distance) P-C4' energy: -35.024 flat angles C4'-P-C4' energy: -28.164 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -23.426 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -345.857996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.857996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.865675 (E_RNA) where: Base-Base interactions energy: -220.754 where: short stacking energy: -97.393 Base-Backbone interact. energy: 2.051 local terms energy: -127.162312 where: bonds (distance) C4'-P energy: -34.746 bonds (distance) P-C4' energy: -18.910 flat angles C4'-P-C4' energy: -26.568 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -24.544 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -329.291052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.291052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.419102 (E_RNA) where: Base-Base interactions energy: -209.007 where: short stacking energy: -97.387 Base-Backbone interact. energy: -0.367 local terms energy: -120.045632 where: bonds (distance) C4'-P energy: -23.037 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -26.149 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -18.823 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: 1, replica: 6 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -563.997845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.997845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.298878 (E_RNA) where: Base-Base interactions energy: -380.038 where: short stacking energy: -162.474 Base-Backbone interact. energy: 0.306 local terms energy: -184.566158 where: bonds (distance) C4'-P energy: -34.457 bonds (distance) P-C4' energy: -37.804 flat angles C4'-P-C4' energy: -42.375 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -46.684 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -568.260300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.260300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.396043 (E_RNA) where: Base-Base interactions energy: -381.116 where: short stacking energy: -169.184 Base-Backbone interact. energy: -0.004 local terms energy: -187.275170 where: bonds (distance) C4'-P energy: -34.820 bonds (distance) P-C4' energy: -34.307 flat angles C4'-P-C4' energy: -37.315 flat angles P-C4'-P energy: -27.051 tors. eta vs tors. theta energy: -53.782 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: 8 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -486.515566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.515566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.660387 (E_RNA) where: Base-Base interactions energy: -323.090 where: short stacking energy: -150.789 Base-Backbone interact. energy: -0.087 local terms energy: -163.483765 where: bonds (distance) C4'-P energy: -32.681 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -38.113 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -41.002 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: 2 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -449.465960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.465960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.809539 (E_RNA) where: Base-Base interactions energy: -289.078 where: short stacking energy: -129.324 Base-Backbone interact. energy: -2.403 local terms energy: -158.328962 where: bonds (distance) C4'-P energy: -32.743 bonds (distance) P-C4' energy: -40.068 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -14.478 tors. eta vs tors. theta energy: -41.952 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: 1 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -382.048836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.048836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.317604 (E_RNA) where: Base-Base interactions energy: -239.553 where: short stacking energy: -119.837 Base-Backbone interact. energy: -0.668 local terms energy: -142.096637 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -36.193 flat angles C4'-P-C4' energy: -33.806 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -29.733 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -384.924861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.924861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.093715 (E_RNA) where: Base-Base interactions energy: -240.621 where: short stacking energy: -114.730 Base-Backbone interact. energy: -0.702 local terms energy: -143.769805 where: bonds (distance) C4'-P energy: -28.907 bonds (distance) P-C4' energy: -35.453 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -28.713 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: 7, replica: 10 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -369.972052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.972052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.341813 (E_RNA) where: Base-Base interactions energy: -239.162 where: short stacking energy: -109.929 Base-Backbone interact. energy: -0.184 local terms energy: -130.995848 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -29.265 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -27.953 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -354.290626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.290626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.448687 (E_RNA) where: Base-Base interactions energy: -217.666 where: short stacking energy: -104.979 Base-Backbone interact. energy: -1.008 local terms energy: -135.775078 where: bonds (distance) C4'-P energy: -24.373 bonds (distance) P-C4' energy: -34.843 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -26.990 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: 9, replica: 3 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -335.643311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.643311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.144310 (E_RNA) where: Base-Base interactions energy: -197.137 where: short stacking energy: -79.295 Base-Backbone interact. energy: -2.945 local terms energy: -136.062690 where: bonds (distance) C4'-P energy: -31.131 bonds (distance) P-C4' energy: -30.875 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -22.742 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -331.670520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.670520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.659253 (E_RNA) where: Base-Base interactions energy: -204.243 where: short stacking energy: -94.507 Base-Backbone interact. energy: -0.948 local terms energy: -128.467818 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -33.509 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -17.439 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: 1, replica: 6 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -566.690795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.690795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.723211 (E_RNA) where: Base-Base interactions energy: -391.519 where: short stacking energy: -155.662 Base-Backbone interact. energy: -0.751 local terms energy: -174.453025 where: bonds (distance) C4'-P energy: -37.889 bonds (distance) P-C4' energy: -36.408 flat angles C4'-P-C4' energy: -35.662 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -43.545 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -579.293129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.293129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.696252 (E_RNA) where: Base-Base interactions energy: -401.972 where: short stacking energy: -180.745 Base-Backbone interact. energy: -0.223 local terms energy: -177.501904 where: bonds (distance) C4'-P energy: -31.803 bonds (distance) P-C4' energy: -35.318 flat angles C4'-P-C4' energy: -39.028 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -51.715 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: 129 Temperature: 1.000000 Total energy: -474.617340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.617340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.658590 (E_RNA) where: Base-Base interactions energy: -314.337 where: short stacking energy: -153.194 Base-Backbone interact. energy: -0.826 local terms energy: -159.496235 where: bonds (distance) C4'-P energy: -31.635 bonds (distance) P-C4' energy: -31.773 flat angles C4'-P-C4' energy: -34.360 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -44.093 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -455.561575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.561575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.613228 (E_RNA) where: Base-Base interactions energy: -308.957 where: short stacking energy: -130.695 Base-Backbone interact. energy: -0.708 local terms energy: -145.947928 where: bonds (distance) C4'-P energy: -31.072 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -38.971 flat angles P-C4'-P energy: -14.238 tors. eta vs tors. theta energy: -35.837 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: 5, replica: 1 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -386.972842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.972842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.069076 (E_RNA) where: Base-Base interactions energy: -247.297 where: short stacking energy: -121.994 Base-Backbone interact. energy: -0.522 local terms energy: -139.249666 where: bonds (distance) C4'-P energy: -31.348 bonds (distance) P-C4' energy: -21.600 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -31.107 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -379.414002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.414002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.476714 (E_RNA) where: Base-Base interactions energy: -244.186 where: short stacking energy: -116.058 Base-Backbone interact. energy: -0.346 local terms energy: -134.944866 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -18.821 tors. eta vs tors. theta energy: -34.668 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -377.966692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.966692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.000125 (E_RNA) where: Base-Base interactions energy: -239.042 where: short stacking energy: -117.262 Base-Backbone interact. energy: -0.397 local terms energy: -138.561461 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -29.365 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -31.919 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -334.916869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.916869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.241481 (E_RNA) where: Base-Base interactions energy: -202.117 where: short stacking energy: -93.016 Base-Backbone interact. energy: -0.409 local terms energy: -132.715878 where: bonds (distance) C4'-P energy: -33.856 bonds (distance) P-C4' energy: -35.652 flat angles C4'-P-C4' energy: -23.180 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -17.585 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: 9, replica: 7 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -347.334676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.334676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.452208 (E_RNA) where: Base-Base interactions energy: -223.312 where: short stacking energy: -109.912 Base-Backbone interact. energy: 1.659 local terms energy: -125.798916 where: bonds (distance) C4'-P energy: -23.947 bonds (distance) P-C4' energy: -31.631 flat angles C4'-P-C4' energy: -25.913 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: -27.194 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: 10, replica: 9 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -320.903763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.903763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.379933 (E_RNA) where: Base-Base interactions energy: -193.787 where: short stacking energy: -83.774 Base-Backbone interact. energy: -0.436 local terms energy: -127.156363 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -37.201 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: -18.430 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: 1, replica: 4 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -584.530987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.530987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.599842 (E_RNA) where: Base-Base interactions energy: -398.781 where: short stacking energy: -162.655 Base-Backbone interact. energy: -1.018 local terms energy: -184.800607 where: bonds (distance) C4'-P energy: -34.840 bonds (distance) P-C4' energy: -37.669 flat angles C4'-P-C4' energy: -37.664 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -52.970 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: 6 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -570.534693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.534693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.578353 (E_RNA) where: Base-Base interactions energy: -393.242 where: short stacking energy: -157.649 Base-Backbone interact. energy: 0.541 local terms energy: -177.877336 where: bonds (distance) C4'-P energy: -33.348 bonds (distance) P-C4' energy: -36.587 flat angles C4'-P-C4' energy: -37.485 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -49.662 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -486.116034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.116034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.173715 (E_RNA) where: Base-Base interactions energy: -325.343 where: short stacking energy: -136.270 Base-Backbone interact. energy: -0.501 local terms energy: -160.329958 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -33.922 flat angles C4'-P-C4' energy: -36.769 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -38.209 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -477.266928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.266928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.463139 (E_RNA) where: Base-Base interactions energy: -309.496 where: short stacking energy: -134.931 Base-Backbone interact. energy: 0.569 local terms energy: -168.536334 where: bonds (distance) C4'-P energy: -37.302 bonds (distance) P-C4' energy: -29.848 flat angles C4'-P-C4' energy: -35.869 flat angles P-C4'-P energy: -27.575 tors. eta vs tors. theta energy: -37.942 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: 10 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -381.297303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.297303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.297303 (E_RNA) where: Base-Base interactions energy: -239.432 where: short stacking energy: -121.464 Base-Backbone interact. energy: -1.026 local terms energy: -140.839228 where: bonds (distance) C4'-P energy: -30.573 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -33.527 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -25.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -358.900743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.900743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.093037 (E_RNA) where: Base-Base interactions energy: -215.607 where: short stacking energy: -101.146 Base-Backbone interact. energy: -0.329 local terms energy: -143.156634 where: bonds (distance) C4'-P energy: -31.816 bonds (distance) P-C4' energy: -34.570 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -27.106 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -363.355580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.355580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.834380 (E_RNA) where: Base-Base interactions energy: -225.781 where: short stacking energy: -112.906 Base-Backbone interact. energy: -0.058 local terms energy: -137.995908 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -37.529 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -22.020 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: 8, replica: 5 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -332.346937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.346937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.780431 (E_RNA) where: Base-Base interactions energy: -194.566 where: short stacking energy: -90.757 Base-Backbone interact. energy: -0.656 local terms energy: -137.558308 where: bonds (distance) C4'-P energy: -29.960 bonds (distance) P-C4' energy: -30.513 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -23.692 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -335.238644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.238644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.695765 (E_RNA) where: Base-Base interactions energy: -221.182 where: short stacking energy: -92.735 Base-Backbone interact. energy: 1.661 local terms energy: -116.175353 where: bonds (distance) C4'-P energy: -30.702 bonds (distance) P-C4' energy: -22.668 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -15.135 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: 10, replica: 9 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -330.191784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.191784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.526789 (E_RNA) where: Base-Base interactions energy: -201.335 where: short stacking energy: -104.975 Base-Backbone interact. energy: -0.049 local terms energy: -130.143036 where: bonds (distance) C4'-P energy: -31.444 bonds (distance) P-C4' energy: -29.858 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -20.843 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: 1, replica: 4 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -582.149234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.149234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.398939 (E_RNA) where: Base-Base interactions energy: -398.970 where: short stacking energy: -169.613 Base-Backbone interact. energy: -1.768 local terms energy: -181.660970 where: bonds (distance) C4'-P energy: -38.000 bonds (distance) P-C4' energy: -30.254 flat angles C4'-P-C4' energy: -38.245 flat angles P-C4'-P energy: -25.150 tors. eta vs tors. theta energy: -50.013 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -567.782669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.782669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.018566 (E_RNA) where: Base-Base interactions energy: -407.341 where: short stacking energy: -164.173 Base-Backbone interact. energy: -0.913 local terms energy: -159.764547 where: bonds (distance) C4'-P energy: -32.363 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -44.766 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: 2 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -497.183923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.183923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.283372 (E_RNA) where: Base-Base interactions energy: -339.387 where: short stacking energy: -147.992 Base-Backbone interact. energy: -0.583 local terms energy: -157.313724 where: bonds (distance) C4'-P energy: -29.761 bonds (distance) P-C4' energy: -35.467 flat angles C4'-P-C4' energy: -35.337 flat angles P-C4'-P energy: -18.179 tors. eta vs tors. theta energy: -38.569 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -461.066883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.066883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.314568 (E_RNA) where: Base-Base interactions energy: -294.757 where: short stacking energy: -136.080 Base-Backbone interact. energy: -0.392 local terms energy: -166.164888 where: bonds (distance) C4'-P energy: -33.608 bonds (distance) P-C4' energy: -30.668 flat angles C4'-P-C4' energy: -33.695 flat angles P-C4'-P energy: -28.585 tors. eta vs tors. theta energy: -39.609 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -396.419336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.419336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.850418 (E_RNA) where: Base-Base interactions energy: -242.314 where: short stacking energy: -131.102 Base-Backbone interact. energy: -0.212 local terms energy: -154.325311 where: bonds (distance) C4'-P energy: -32.535 bonds (distance) P-C4' energy: -34.167 flat angles C4'-P-C4' energy: -34.483 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -29.056 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: 3 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -380.751225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.751225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.924850 (E_RNA) where: Base-Base interactions energy: -231.028 where: short stacking energy: -121.802 Base-Backbone interact. energy: -0.141 local terms energy: -149.755795 where: bonds (distance) C4'-P energy: -31.104 bonds (distance) P-C4' energy: -33.533 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -35.307 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -355.388785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.388785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.879052 (E_RNA) where: Base-Base interactions energy: -224.843 where: short stacking energy: -95.439 Base-Backbone interact. energy: -0.383 local terms energy: -130.653810 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -34.578 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -20.343 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -355.795396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.795396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.818716 (E_RNA) where: Base-Base interactions energy: -239.370 where: short stacking energy: -95.214 Base-Backbone interact. energy: -0.879 local terms energy: -115.569723 where: bonds (distance) C4'-P energy: -29.869 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -25.907 flat angles P-C4'-P energy: -17.097 tors. eta vs tors. theta energy: -15.734 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -355.228890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.228890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.455832 (E_RNA) where: Base-Base interactions energy: -221.410 where: short stacking energy: -109.385 Base-Backbone interact. energy: -1.207 local terms energy: -132.838714 where: bonds (distance) C4'-P energy: -32.403 bonds (distance) P-C4' energy: -25.164 flat angles C4'-P-C4' energy: -35.941 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -19.900 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: 10, replica: 9 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -356.795936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.795936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.097638 (E_RNA) where: Base-Base interactions energy: -232.077 where: short stacking energy: -106.610 Base-Backbone interact. energy: 0.818 local terms energy: -125.838424 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -32.748 flat angles C4'-P-C4' energy: -20.861 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -28.042 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: 1, replica: 6 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -592.442405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.442405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.570190 (E_RNA) where: Base-Base interactions energy: -415.343 where: short stacking energy: -169.697 Base-Backbone interact. energy: -0.546 local terms energy: -176.681504 where: bonds (distance) C4'-P energy: -25.086 bonds (distance) P-C4' energy: -35.739 flat angles C4'-P-C4' energy: -35.266 flat angles P-C4'-P energy: -30.374 tors. eta vs tors. theta energy: -50.217 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: 4 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -558.838328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.838328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.851727 (E_RNA) where: Base-Base interactions energy: -382.891 where: short stacking energy: -156.702 Base-Backbone interact. energy: -0.365 local terms energy: -175.595650 where: bonds (distance) C4'-P energy: -30.371 bonds (distance) P-C4' energy: -32.230 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -30.001 tors. eta vs tors. theta energy: -50.618 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -512.271795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.271795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.564260 (E_RNA) where: Base-Base interactions energy: -333.798 where: short stacking energy: -155.822 Base-Backbone interact. energy: -0.446 local terms energy: -178.320707 where: bonds (distance) C4'-P energy: -33.299 bonds (distance) P-C4' energy: -32.944 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -31.336 tors. eta vs tors. theta energy: -51.160 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -486.380077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.380077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.699965 (E_RNA) where: Base-Base interactions energy: -314.451 where: short stacking energy: -154.785 Base-Backbone interact. energy: 0.078 local terms energy: -172.326944 where: bonds (distance) C4'-P energy: -37.237 bonds (distance) P-C4' energy: -33.806 flat angles C4'-P-C4' energy: -33.706 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -44.580 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: 3 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -388.440709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.440709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.596600 (E_RNA) where: Base-Base interactions energy: -252.791 where: short stacking energy: -106.474 Base-Backbone interact. energy: -0.428 local terms energy: -135.377894 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -33.082 flat angles C4'-P-C4' energy: -26.064 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -24.557 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -379.447823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.447823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.500131 (E_RNA) where: Base-Base interactions energy: -229.262 where: short stacking energy: -114.745 Base-Backbone interact. energy: -1.226 local terms energy: -149.012097 where: bonds (distance) C4'-P energy: -33.951 bonds (distance) P-C4' energy: -36.372 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -23.248 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: 7, replica: 1 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -356.179147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.179147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.466410 (E_RNA) where: Base-Base interactions energy: -216.600 where: short stacking energy: -107.551 Base-Backbone interact. energy: -0.192 local terms energy: -139.674132 where: bonds (distance) C4'-P energy: -26.750 bonds (distance) P-C4' energy: -33.616 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -27.639 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -355.955403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.955403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.337612 (E_RNA) where: Base-Base interactions energy: -228.169 where: short stacking energy: -102.906 Base-Backbone interact. energy: -0.417 local terms energy: -127.751345 where: bonds (distance) C4'-P energy: -31.231 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -25.932 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -23.013 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -364.809904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.809904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.826989 (E_RNA) where: Base-Base interactions energy: -227.103 where: short stacking energy: -104.034 Base-Backbone interact. energy: -0.764 local terms energy: -136.959915 where: bonds (distance) C4'-P energy: -27.830 bonds (distance) P-C4' energy: -35.280 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -17.613 tors. eta vs tors. theta energy: -26.624 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -315.169868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.169868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.366896 (E_RNA) where: Base-Base interactions energy: -193.596 where: short stacking energy: -90.232 Base-Backbone interact. energy: 0.658 local terms energy: -122.429394 where: bonds (distance) C4'-P energy: -30.800 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -23.624 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -22.485 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -593.534827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.534827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.673118 (E_RNA) where: Base-Base interactions energy: -420.988 where: short stacking energy: -169.399 Base-Backbone interact. energy: -0.838 local terms energy: -171.846850 where: bonds (distance) C4'-P energy: -24.179 bonds (distance) P-C4' energy: -37.655 flat angles C4'-P-C4' energy: -40.678 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -49.020 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -543.495726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.495726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.597312 (E_RNA) where: Base-Base interactions energy: -371.087 where: short stacking energy: -166.765 Base-Backbone interact. energy: -0.669 local terms energy: -171.840695 where: bonds (distance) C4'-P energy: -35.150 bonds (distance) P-C4' energy: -36.271 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -27.127 tors. eta vs tors. theta energy: -45.007 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -489.752681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.752681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.826973 (E_RNA) where: Base-Base interactions energy: -326.366 where: short stacking energy: -148.791 Base-Backbone interact. energy: -0.464 local terms energy: -162.996495 where: bonds (distance) C4'-P energy: -31.134 bonds (distance) P-C4' energy: -34.654 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -26.978 tors. eta vs tors. theta energy: -39.650 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -468.451312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.451312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.451312 (E_RNA) where: Base-Base interactions energy: -311.463 where: short stacking energy: -145.801 Base-Backbone interact. energy: 0.436 local terms energy: -157.424052 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -33.787 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -41.973 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: 5, replica: 3 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -430.580508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.580508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.624335 (E_RNA) where: Base-Base interactions energy: -277.978 where: short stacking energy: -126.114 Base-Backbone interact. energy: 0.052 local terms energy: -152.698413 where: bonds (distance) C4'-P energy: -34.718 bonds (distance) P-C4' energy: -33.197 flat angles C4'-P-C4' energy: -33.627 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -29.510 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -383.134225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.134225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.199417 (E_RNA) where: Base-Base interactions energy: -240.169 where: short stacking energy: -121.345 Base-Backbone interact. energy: -0.733 local terms energy: -142.297933 where: bonds (distance) C4'-P energy: -29.771 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -34.093 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: 7, replica: 10 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -358.752601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.752601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.986087 (E_RNA) where: Base-Base interactions energy: -226.140 where: short stacking energy: -96.582 Base-Backbone interact. energy: -0.119 local terms energy: -132.726382 where: bonds (distance) C4'-P energy: -29.611 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -21.396 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -350.430506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.430506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.440169 (E_RNA) where: Base-Base interactions energy: -209.351 where: short stacking energy: -101.695 Base-Backbone interact. energy: 0.020 local terms energy: -141.109064 where: bonds (distance) C4'-P energy: -33.930 bonds (distance) P-C4' energy: -27.790 flat angles C4'-P-C4' energy: -33.819 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -23.728 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -336.643002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.643002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.859223 (E_RNA) where: Base-Base interactions energy: -212.465 where: short stacking energy: -100.360 Base-Backbone interact. energy: -0.179 local terms energy: -124.214637 where: bonds (distance) C4'-P energy: -32.800 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: -18.062 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: 10, replica: 5 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -327.653306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.653306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.017046 (E_RNA) where: Base-Base interactions energy: -200.370 where: short stacking energy: -81.974 Base-Backbone interact. energy: -0.294 local terms energy: -127.353013 where: bonds (distance) C4'-P energy: -25.570 bonds (distance) P-C4' energy: -36.949 flat angles C4'-P-C4' energy: -33.161 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -13.274 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: 1, replica: 6 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -589.158178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.158178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.158178 (E_RNA) where: Base-Base interactions energy: -399.878 where: short stacking energy: -165.190 Base-Backbone interact. energy: -0.399 local terms energy: -188.880778 where: bonds (distance) C4'-P energy: -33.054 bonds (distance) P-C4' energy: -37.942 flat angles C4'-P-C4' energy: -37.841 flat angles P-C4'-P energy: -27.499 tors. eta vs tors. theta energy: -52.544 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: 4 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -548.104056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.104056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.366055 (E_RNA) where: Base-Base interactions energy: -377.516 where: short stacking energy: -161.409 Base-Backbone interact. energy: 0.989 local terms energy: -171.838986 where: bonds (distance) C4'-P energy: -35.016 bonds (distance) P-C4' energy: -30.297 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -51.622 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -503.620202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.620202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.695292 (E_RNA) where: Base-Base interactions energy: -321.575 where: short stacking energy: -154.473 Base-Backbone interact. energy: -1.956 local terms energy: -180.164298 where: bonds (distance) C4'-P energy: -32.367 bonds (distance) P-C4' energy: -35.840 flat angles C4'-P-C4' energy: -36.017 flat angles P-C4'-P energy: -30.623 tors. eta vs tors. theta energy: -45.317 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: 8 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -467.271016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.271016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.301907 (E_RNA) where: Base-Base interactions energy: -305.000 where: short stacking energy: -128.332 Base-Backbone interact. energy: -0.115 local terms energy: -162.187299 where: bonds (distance) C4'-P energy: -29.587 bonds (distance) P-C4' energy: -33.936 flat angles C4'-P-C4' energy: -35.719 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -39.546 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -411.054670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.054670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.221056 (E_RNA) where: Base-Base interactions energy: -260.591 where: short stacking energy: -125.034 Base-Backbone interact. energy: -0.200 local terms energy: -150.429656 where: bonds (distance) C4'-P energy: -33.587 bonds (distance) P-C4' energy: -30.923 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -36.032 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -399.723043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.723043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.511370 (E_RNA) where: Base-Base interactions energy: -256.000 where: short stacking energy: -113.375 Base-Backbone interact. energy: -0.803 local terms energy: -143.708460 where: bonds (distance) C4'-P energy: -33.218 bonds (distance) P-C4' energy: -31.398 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -22.894 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -368.932083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.932083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.348650 (E_RNA) where: Base-Base interactions energy: -240.119 where: short stacking energy: -117.521 Base-Backbone interact. energy: -0.215 local terms energy: -129.013958 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -30.669 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: -30.151 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -332.885744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.885744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.596532 (E_RNA) where: Base-Base interactions energy: -209.509 where: short stacking energy: -100.297 Base-Backbone interact. energy: -1.318 local terms energy: -122.770001 where: bonds (distance) C4'-P energy: -30.385 bonds (distance) P-C4' energy: -20.099 flat angles C4'-P-C4' energy: -38.351 flat angles P-C4'-P energy: -16.272 tors. eta vs tors. theta energy: -17.663 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -341.990697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.990697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.198488 (E_RNA) where: Base-Base interactions energy: -223.379 where: short stacking energy: -105.235 Base-Backbone interact. energy: 0.593 local terms energy: -119.412606 where: bonds (distance) C4'-P energy: -28.295 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -24.652 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: -20.294 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: 10, replica: 7 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -327.698673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.698673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.117975 (E_RNA) where: Base-Base interactions energy: -209.607 where: short stacking energy: -98.754 Base-Backbone interact. energy: -1.108 local terms energy: -117.402826 where: bonds (distance) C4'-P energy: -18.741 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -21.273 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: 1, replica: 6 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -587.745969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.745969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.924723 (E_RNA) where: Base-Base interactions energy: -410.392 where: short stacking energy: -171.135 Base-Backbone interact. energy: -0.345 local terms energy: -177.187475 where: bonds (distance) C4'-P energy: -33.791 bonds (distance) P-C4' energy: -33.760 flat angles C4'-P-C4' energy: -38.154 flat angles P-C4'-P energy: -25.856 tors. eta vs tors. theta energy: -45.626 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: 4 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -550.568240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.568240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.940424 (E_RNA) where: Base-Base interactions energy: -378.615 where: short stacking energy: -167.800 Base-Backbone interact. energy: -0.176 local terms energy: -172.149513 where: bonds (distance) C4'-P energy: -38.948 bonds (distance) P-C4' energy: -27.253 flat angles C4'-P-C4' energy: -36.345 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -50.143 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -476.216169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.216169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.337109 (E_RNA) where: Base-Base interactions energy: -313.808 where: short stacking energy: -134.043 Base-Backbone interact. energy: -0.004 local terms energy: -162.525152 where: bonds (distance) C4'-P energy: -32.716 bonds (distance) P-C4' energy: -31.806 flat angles C4'-P-C4' energy: -37.431 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -39.664 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -457.441792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.441792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.589378 (E_RNA) where: Base-Base interactions energy: -300.137 where: short stacking energy: -128.393 Base-Backbone interact. energy: 0.740 local terms energy: -158.192333 where: bonds (distance) C4'-P energy: -32.318 bonds (distance) P-C4' energy: -29.982 flat angles C4'-P-C4' energy: -38.526 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -36.119 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: 1 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -413.063730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.063730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.533092 (E_RNA) where: Base-Base interactions energy: -255.219 where: short stacking energy: -141.471 Base-Backbone interact. energy: 0.891 local terms energy: -159.205333 where: bonds (distance) C4'-P energy: -32.390 bonds (distance) P-C4' energy: -30.032 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -26.691 tors. eta vs tors. theta energy: -39.397 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -374.128431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.128431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.860483 (E_RNA) where: Base-Base interactions energy: -236.061 where: short stacking energy: -103.450 Base-Backbone interact. energy: -0.347 local terms energy: -138.452889 where: bonds (distance) C4'-P energy: -31.344 bonds (distance) P-C4' energy: -32.482 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -25.607 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -370.739383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.739383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.029892 (E_RNA) where: Base-Base interactions energy: -241.303 where: short stacking energy: -107.563 Base-Backbone interact. energy: -0.374 local terms energy: -129.353638 where: bonds (distance) C4'-P energy: -24.320 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -34.052 flat angles P-C4'-P energy: -16.683 tors. eta vs tors. theta energy: -27.949 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -342.687240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.687240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.912542 (E_RNA) where: Base-Base interactions energy: -223.125 where: short stacking energy: -100.888 Base-Backbone interact. energy: 0.640 local terms energy: -120.427469 where: bonds (distance) C4'-P energy: -19.328 bonds (distance) P-C4' energy: -36.099 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -13.309 tors. eta vs tors. theta energy: -18.962 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: 9, replica: 5 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -358.778636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.778636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.102879 (E_RNA) where: Base-Base interactions energy: -227.626 where: short stacking energy: -103.826 Base-Backbone interact. energy: 1.748 local terms energy: -133.224231 where: bonds (distance) C4'-P energy: -28.216 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -28.788 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: 10, replica: 7 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -334.025546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.025546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.246981 (E_RNA) where: Base-Base interactions energy: -209.721 where: short stacking energy: -86.117 Base-Backbone interact. energy: -0.172 local terms energy: -124.353691 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -27.377 flat angles P-C4'-P energy: -17.175 tors. eta vs tors. theta energy: -25.405 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -582.580894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.580894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.617017 (E_RNA) where: Base-Base interactions energy: -410.346 where: short stacking energy: -172.842 Base-Backbone interact. energy: -0.505 local terms energy: -171.765192 where: bonds (distance) C4'-P energy: -34.664 bonds (distance) P-C4' energy: -31.138 flat angles C4'-P-C4' energy: -39.958 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -45.815 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -543.674638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.674638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.726840 (E_RNA) where: Base-Base interactions energy: -373.226 where: short stacking energy: -163.160 Base-Backbone interact. energy: -1.375 local terms energy: -169.125895 where: bonds (distance) C4'-P energy: -29.230 bonds (distance) P-C4' energy: -38.150 flat angles C4'-P-C4' energy: -36.019 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -45.402 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: 3, replica: 8 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -486.851427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.851427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.934269 (E_RNA) where: Base-Base interactions energy: -316.597 where: short stacking energy: -141.739 Base-Backbone interact. energy: -0.237 local terms energy: -170.100410 where: bonds (distance) C4'-P energy: -32.695 bonds (distance) P-C4' energy: -33.543 flat angles C4'-P-C4' energy: -39.530 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -40.843 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -472.579829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.579829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.916749 (E_RNA) where: Base-Base interactions energy: -317.566 where: short stacking energy: -141.909 Base-Backbone interact. energy: -0.864 local terms energy: -154.486138 where: bonds (distance) C4'-P energy: -34.692 bonds (distance) P-C4' energy: -33.449 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -33.443 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -388.017357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.017357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.199630 (E_RNA) where: Base-Base interactions energy: -243.322 where: short stacking energy: -102.255 Base-Backbone interact. energy: -0.506 local terms energy: -144.371899 where: bonds (distance) C4'-P energy: -36.063 bonds (distance) P-C4' energy: -30.952 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -23.886 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: 6, replica: 3 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -364.506101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.506101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.902837 (E_RNA) where: Base-Base interactions energy: -226.274 where: short stacking energy: -97.939 Base-Backbone interact. energy: -1.445 local terms energy: -137.184272 where: bonds (distance) C4'-P energy: -32.498 bonds (distance) P-C4' energy: -33.144 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -22.649 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -356.850747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.850747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.129951 (E_RNA) where: Base-Base interactions energy: -215.727 where: short stacking energy: -106.948 Base-Backbone interact. energy: -0.248 local terms energy: -141.154844 where: bonds (distance) C4'-P energy: -31.601 bonds (distance) P-C4' energy: -30.265 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -28.526 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -365.856523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.856523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.137594 (E_RNA) where: Base-Base interactions energy: -237.253 where: short stacking energy: -99.902 Base-Backbone interact. energy: 1.008 local terms energy: -132.893393 where: bonds (distance) C4'-P energy: -29.917 bonds (distance) P-C4' energy: -35.866 flat angles C4'-P-C4' energy: -24.830 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -21.271 Dist. restrs. and SS energy: 3.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -329.823099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.823099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.945810 (E_RNA) where: Base-Base interactions energy: -210.080 where: short stacking energy: -93.091 Base-Backbone interact. energy: 0.057 local terms energy: -119.922775 where: bonds (distance) C4'-P energy: -34.563 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -22.004 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -16.352 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: 10, replica: 5 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -326.860478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.860478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.928455 (E_RNA) where: Base-Base interactions energy: -194.249 where: short stacking energy: -90.685 Base-Backbone interact. energy: -0.639 local terms energy: -133.040281 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -33.071 flat angles C4'-P-C4' energy: -23.834 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -23.521 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: 6 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -593.202710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.202710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.228211 (E_RNA) where: Base-Base interactions energy: -417.142 where: short stacking energy: -170.410 Base-Backbone interact. energy: -0.214 local terms energy: -175.872430 where: bonds (distance) C4'-P energy: -32.884 bonds (distance) P-C4' energy: -32.192 flat angles C4'-P-C4' energy: -36.373 flat angles P-C4'-P energy: -28.355 tors. eta vs tors. theta energy: -46.068 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -561.106646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.106646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.344967 (E_RNA) where: Base-Base interactions energy: -385.844 where: short stacking energy: -175.276 Base-Backbone interact. energy: -0.933 local terms energy: -174.567739 where: bonds (distance) C4'-P energy: -31.552 bonds (distance) P-C4' energy: -31.797 flat angles C4'-P-C4' energy: -35.384 flat angles P-C4'-P energy: -26.077 tors. eta vs tors. theta energy: -49.759 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: 8 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -499.295888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.295888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.448744 (E_RNA) where: Base-Base interactions energy: -325.799 where: short stacking energy: -162.036 Base-Backbone interact. energy: -0.098 local terms energy: -173.551546 where: bonds (distance) C4'-P energy: -32.787 bonds (distance) P-C4' energy: -31.401 flat angles C4'-P-C4' energy: -33.924 flat angles P-C4'-P energy: -25.410 tors. eta vs tors. theta energy: -50.029 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -460.617358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.617358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.727770 (E_RNA) where: Base-Base interactions energy: -304.087 where: short stacking energy: -142.557 Base-Backbone interact. energy: -1.201 local terms energy: -155.439066 where: bonds (distance) C4'-P energy: -30.240 bonds (distance) P-C4' energy: -34.656 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -40.359 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: 5, replica: 1 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -408.297475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.297475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.349323 (E_RNA) where: Base-Base interactions energy: -260.364 where: short stacking energy: -113.925 Base-Backbone interact. energy: -0.916 local terms energy: -147.068513 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -32.214 flat angles C4'-P-C4' energy: -35.663 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -28.407 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: 6, replica: 9 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -386.241181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.241181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.247110 (E_RNA) where: Base-Base interactions energy: -242.715 where: short stacking energy: -121.947 Base-Backbone interact. energy: -0.536 local terms energy: -142.996199 where: bonds (distance) C4'-P energy: -29.527 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -33.633 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -367.802292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.802292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.221386 (E_RNA) where: Base-Base interactions energy: -227.288 where: short stacking energy: -121.497 Base-Backbone interact. energy: -0.717 local terms energy: -140.216799 where: bonds (distance) C4'-P energy: -32.626 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -29.376 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -357.166546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.166546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.281304 (E_RNA) where: Base-Base interactions energy: -228.428 where: short stacking energy: -111.751 Base-Backbone interact. energy: 1.323 local terms energy: -130.176028 where: bonds (distance) C4'-P energy: -36.370 bonds (distance) P-C4' energy: -19.568 flat angles C4'-P-C4' energy: -26.316 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -29.814 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: 9, replica: 10 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -345.946540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.946540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.109215 (E_RNA) where: Base-Base interactions energy: -217.717 where: short stacking energy: -94.390 Base-Backbone interact. energy: 2.231 local terms energy: -130.623250 where: bonds (distance) C4'-P energy: -26.089 bonds (distance) P-C4' energy: -27.635 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -24.161 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: 10, replica: 5 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -332.279774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.279774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.333852 (E_RNA) where: Base-Base interactions energy: -214.687 where: short stacking energy: -99.537 Base-Backbone interact. energy: -0.877 local terms energy: -116.769675 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -30.355 flat angles C4'-P-C4' energy: -20.674 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -22.895 Dist. restrs. and SS energy: 0.054 (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: 4 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -568.035785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.035785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.139626 (E_RNA) where: Base-Base interactions energy: -386.232 where: short stacking energy: -167.813 Base-Backbone interact. energy: -0.451 local terms energy: -181.456425 where: bonds (distance) C4'-P energy: -37.533 bonds (distance) P-C4' energy: -38.324 flat angles C4'-P-C4' energy: -34.937 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -46.815 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: 6 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -577.738524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.738524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.922250 (E_RNA) where: Base-Base interactions energy: -404.949 where: short stacking energy: -176.308 Base-Backbone interact. energy: -0.289 local terms energy: -172.684253 where: bonds (distance) C4'-P energy: -30.467 bonds (distance) P-C4' energy: -31.460 flat angles C4'-P-C4' energy: -37.579 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -49.864 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: 8 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -500.464981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.464981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.600771 (E_RNA) where: Base-Base interactions energy: -327.764 where: short stacking energy: -150.645 Base-Backbone interact. energy: -0.364 local terms energy: -172.472801 where: bonds (distance) C4'-P energy: -32.531 bonds (distance) P-C4' energy: -32.145 flat angles C4'-P-C4' energy: -39.535 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -43.416 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -485.522537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.522537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.806366 (E_RNA) where: Base-Base interactions energy: -324.628 where: short stacking energy: -151.499 Base-Backbone interact. energy: 0.535 local terms energy: -161.713585 where: bonds (distance) C4'-P energy: -31.257 bonds (distance) P-C4' energy: -33.749 flat angles C4'-P-C4' energy: -37.489 flat angles P-C4'-P energy: -17.681 tors. eta vs tors. theta energy: -41.538 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: 1 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -419.371303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.371303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.531493 (E_RNA) where: Base-Base interactions energy: -268.647 where: short stacking energy: -123.544 Base-Backbone interact. energy: 0.154 local terms energy: -151.038300 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -34.765 flat angles C4'-P-C4' energy: -36.330 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -33.511 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -364.186695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.186695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.290598 (E_RNA) where: Base-Base interactions energy: -223.157 where: short stacking energy: -104.957 Base-Backbone interact. energy: -0.582 local terms energy: -140.551457 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -29.950 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -27.381 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -369.859606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.859606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.996885 (E_RNA) where: Base-Base interactions energy: -236.690 where: short stacking energy: -120.420 Base-Backbone interact. energy: 0.664 local terms energy: -133.971161 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -29.866 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -29.707 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: 8, replica: 7 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -349.878097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.878097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.973385 (E_RNA) where: Base-Base interactions energy: -219.656 where: short stacking energy: -100.952 Base-Backbone interact. energy: -0.079 local terms energy: -130.238034 where: bonds (distance) C4'-P energy: -27.847 bonds (distance) P-C4' energy: -32.000 flat angles C4'-P-C4' energy: -26.159 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -21.239 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: 9, replica: 5 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -323.357378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.357378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.693876 (E_RNA) where: Base-Base interactions energy: -199.063 where: short stacking energy: -89.754 Base-Backbone interact. energy: -0.031 local terms energy: -124.600300 where: bonds (distance) C4'-P energy: -28.830 bonds (distance) P-C4' energy: -32.006 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -15.549 tors. eta vs tors. theta energy: -17.401 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: 10, replica: 10 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -334.865419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.865419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.325891 (E_RNA) where: Base-Base interactions energy: -213.400 where: short stacking energy: -94.402 Base-Backbone interact. energy: -0.193 local terms energy: -121.732894 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -34.482 flat angles C4'-P-C4' energy: -23.655 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -14.256 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: 1, replica: 4 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -582.434942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.434942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.617954 (E_RNA) where: Base-Base interactions energy: -393.877 where: short stacking energy: -177.337 Base-Backbone interact. energy: -0.763 local terms energy: -187.978372 where: bonds (distance) C4'-P energy: -37.113 bonds (distance) P-C4' energy: -35.615 flat angles C4'-P-C4' energy: -38.942 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -50.427 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -574.600790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.600790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.676325 (E_RNA) where: Base-Base interactions energy: -397.172 where: short stacking energy: -172.015 Base-Backbone interact. energy: -0.335 local terms energy: -177.170122 where: bonds (distance) C4'-P energy: -36.337 bonds (distance) P-C4' energy: -31.100 flat angles C4'-P-C4' energy: -36.510 flat angles P-C4'-P energy: -26.524 tors. eta vs tors. theta energy: -46.698 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: 3, replica: 8 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -494.505019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.505019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.541540 (E_RNA) where: Base-Base interactions energy: -327.883 where: short stacking energy: -138.659 Base-Backbone interact. energy: 3.416 local terms energy: -170.075037 where: bonds (distance) C4'-P energy: -30.218 bonds (distance) P-C4' energy: -37.049 flat angles C4'-P-C4' energy: -35.364 flat angles P-C4'-P energy: -26.636 tors. eta vs tors. theta energy: -40.809 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -448.640020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.640020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.079779 (E_RNA) where: Base-Base interactions energy: -291.354 where: short stacking energy: -123.493 Base-Backbone interact. energy: -2.132 local terms energy: -155.593320 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -35.113 flat angles C4'-P-C4' energy: -35.323 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -32.801 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: 1 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -393.771918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.771918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.932286 (E_RNA) where: Base-Base interactions energy: -243.956 where: short stacking energy: -124.986 Base-Backbone interact. energy: -0.402 local terms energy: -149.574717 where: bonds (distance) C4'-P energy: -31.812 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -35.263 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -29.826 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -383.366950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.366950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.556028 (E_RNA) where: Base-Base interactions energy: -237.770 where: short stacking energy: -127.972 Base-Backbone interact. energy: -0.233 local terms energy: -145.552978 where: bonds (distance) C4'-P energy: -28.034 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -36.682 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: 7, replica: 9 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -358.399596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.399596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.444611 (E_RNA) where: Base-Base interactions energy: -238.573 where: short stacking energy: -112.811 Base-Backbone interact. energy: -0.156 local terms energy: -119.715416 where: bonds (distance) C4'-P energy: -28.390 bonds (distance) P-C4' energy: -29.634 flat angles C4'-P-C4' energy: -23.161 flat angles P-C4'-P energy: -11.220 tors. eta vs tors. theta energy: -27.311 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: 8, replica: 5 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -365.518620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.518620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.543684 (E_RNA) where: Base-Base interactions energy: -229.198 where: short stacking energy: -105.997 Base-Backbone interact. energy: -0.880 local terms energy: -135.466482 where: bonds (distance) C4'-P energy: -28.738 bonds (distance) P-C4' energy: -28.215 flat angles C4'-P-C4' energy: -34.656 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: -25.003 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: 9, replica: 7 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -331.034639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.034639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.316750 (E_RNA) where: Base-Base interactions energy: -210.348 where: short stacking energy: -92.390 Base-Backbone interact. energy: -0.521 local terms energy: -120.447860 where: bonds (distance) C4'-P energy: -34.059 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -17.491 tors. eta vs tors. theta energy: -13.365 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -345.019719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.019719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.402237 (E_RNA) where: Base-Base interactions energy: -216.430 where: short stacking energy: -97.398 Base-Backbone interact. energy: -0.212 local terms energy: -128.760002 where: bonds (distance) C4'-P energy: -24.812 bonds (distance) P-C4' energy: -32.323 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -16.987 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: 1, replica: 6 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -571.515960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.515960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.684652 (E_RNA) where: Base-Base interactions energy: -393.449 where: short stacking energy: -161.264 Base-Backbone interact. energy: -1.501 local terms energy: -176.734196 where: bonds (distance) C4'-P energy: -35.609 bonds (distance) P-C4' energy: -36.746 flat angles C4'-P-C4' energy: -37.576 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -47.438 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -556.743301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.743301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.800623 (E_RNA) where: Base-Base interactions energy: -371.688 where: short stacking energy: -167.220 Base-Backbone interact. energy: -0.590 local terms energy: -184.523113 where: bonds (distance) C4'-P energy: -30.110 bonds (distance) P-C4' energy: -34.966 flat angles C4'-P-C4' energy: -42.166 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -54.825 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -505.144875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.144875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.279319 (E_RNA) where: Base-Base interactions energy: -330.062 where: short stacking energy: -153.192 Base-Backbone interact. energy: -0.524 local terms energy: -174.693107 where: bonds (distance) C4'-P energy: -32.537 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -39.194 flat angles P-C4'-P energy: -30.746 tors. eta vs tors. theta energy: -46.368 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -444.489239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.489239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.710433 (E_RNA) where: Base-Base interactions energy: -280.212 where: short stacking energy: -127.152 Base-Backbone interact. energy: -0.582 local terms energy: -163.916942 where: bonds (distance) C4'-P energy: -37.024 bonds (distance) P-C4' energy: -31.230 flat angles C4'-P-C4' energy: -38.070 flat angles P-C4'-P energy: -17.053 tors. eta vs tors. theta energy: -40.539 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -386.753429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.753429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.774714 (E_RNA) where: Base-Base interactions energy: -237.599 where: short stacking energy: -110.254 Base-Backbone interact. energy: -0.315 local terms energy: -148.860516 where: bonds (distance) C4'-P energy: -29.752 bonds (distance) P-C4' energy: -35.775 flat angles C4'-P-C4' energy: -36.441 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -25.144 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -366.110729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.110729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.185100 (E_RNA) where: Base-Base interactions energy: -227.573 where: short stacking energy: -113.626 Base-Backbone interact. energy: 0.115 local terms energy: -138.727132 where: bonds (distance) C4'-P energy: -26.332 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -31.076 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: 5 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -346.422086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.422086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.454309 (E_RNA) where: Base-Base interactions energy: -212.965 where: short stacking energy: -103.494 Base-Backbone interact. energy: -0.673 local terms energy: -132.816132 where: bonds (distance) C4'-P energy: -25.768 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -35.346 flat angles P-C4'-P energy: -18.805 tors. eta vs tors. theta energy: -22.918 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -345.791702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.791702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.924790 (E_RNA) where: Base-Base interactions energy: -218.945 where: short stacking energy: -102.642 Base-Backbone interact. energy: -1.038 local terms energy: -125.941938 where: bonds (distance) C4'-P energy: -26.531 bonds (distance) P-C4' energy: -30.266 flat angles C4'-P-C4' energy: -25.571 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -21.325 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: 9, replica: 10 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -357.872141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.872141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.994875 (E_RNA) where: Base-Base interactions energy: -224.569 where: short stacking energy: -108.094 Base-Backbone interact. energy: -0.973 local terms energy: -132.452857 where: bonds (distance) C4'-P energy: -20.456 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -35.010 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -27.824 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: 10, replica: 7 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -335.394757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.394757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.556684 (E_RNA) where: Base-Base interactions energy: -204.064 where: short stacking energy: -95.083 Base-Backbone interact. energy: 0.553 local terms energy: -132.045256 where: bonds (distance) C4'-P energy: -26.286 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -34.026 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -24.402 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: 1, replica: 6 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -569.565120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.565120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.783251 (E_RNA) where: Base-Base interactions energy: -399.824 where: short stacking energy: -164.060 Base-Backbone interact. energy: 1.390 local terms energy: -171.348762 where: bonds (distance) C4'-P energy: -35.401 bonds (distance) P-C4' energy: -30.316 flat angles C4'-P-C4' energy: -34.918 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -45.657 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: 8 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -505.692061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.692061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.787090 (E_RNA) where: Base-Base interactions energy: -334.768 where: short stacking energy: -151.434 Base-Backbone interact. energy: 1.145 local terms energy: -172.163947 where: bonds (distance) C4'-P energy: -30.954 bonds (distance) P-C4' energy: -34.546 flat angles C4'-P-C4' energy: -37.657 flat angles P-C4'-P energy: -29.258 tors. eta vs tors. theta energy: -39.748 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: 3, replica: 4 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -539.463196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.463196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.027295 (E_RNA) where: Base-Base interactions energy: -362.305 where: short stacking energy: -171.990 Base-Backbone interact. energy: 0.120 local terms energy: -177.842584 where: bonds (distance) C4'-P energy: -33.621 bonds (distance) P-C4' energy: -41.639 flat angles C4'-P-C4' energy: -38.208 flat angles P-C4'-P energy: -17.567 tors. eta vs tors. theta energy: -46.807 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: 2 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -439.671649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.671649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.746126 (E_RNA) where: Base-Base interactions energy: -298.980 where: short stacking energy: -134.826 Base-Backbone interact. energy: -0.539 local terms energy: -140.226819 where: bonds (distance) C4'-P energy: -28.202 bonds (distance) P-C4' energy: -33.521 flat angles C4'-P-C4' energy: -33.913 flat angles P-C4'-P energy: -13.830 tors. eta vs tors. theta energy: -30.760 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -394.041881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.041881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.517588 (E_RNA) where: Base-Base interactions energy: -247.019 where: short stacking energy: -122.243 Base-Backbone interact. energy: -0.276 local terms energy: -147.222406 where: bonds (distance) C4'-P energy: -19.926 bonds (distance) P-C4' energy: -30.108 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -31.837 tors. eta vs tors. theta energy: -35.590 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -380.351964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.351964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.817154 (E_RNA) where: Base-Base interactions energy: -247.352 where: short stacking energy: -124.179 Base-Backbone interact. energy: 3.745 local terms energy: -137.210865 where: bonds (distance) C4'-P energy: -26.439 bonds (distance) P-C4' energy: -29.047 flat angles C4'-P-C4' energy: -33.512 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -26.591 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -358.846398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.846398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.987422 (E_RNA) where: Base-Base interactions energy: -221.265 where: short stacking energy: -117.101 Base-Backbone interact. energy: -0.143 local terms energy: -137.579047 where: bonds (distance) C4'-P energy: -31.342 bonds (distance) P-C4' energy: -33.743 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -19.622 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: 8, replica: 10 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -360.142760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.142760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.271503 (E_RNA) where: Base-Base interactions energy: -224.246 where: short stacking energy: -106.781 Base-Backbone interact. energy: -0.168 local terms energy: -135.856763 where: bonds (distance) C4'-P energy: -35.558 bonds (distance) P-C4' energy: -31.377 flat angles C4'-P-C4' energy: -22.616 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -29.515 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: 9, replica: 9 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -340.526729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.526729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.623524 (E_RNA) where: Base-Base interactions energy: -206.228 where: short stacking energy: -95.436 Base-Backbone interact. energy: -0.551 local terms energy: -133.844545 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -29.346 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: 10, replica: 7 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -329.373996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.373996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.801971 (E_RNA) where: Base-Base interactions energy: -197.017 where: short stacking energy: -83.876 Base-Backbone interact. energy: -1.132 local terms energy: -131.653535 where: bonds (distance) C4'-P energy: -33.355 bonds (distance) P-C4' energy: -37.535 flat angles C4'-P-C4' energy: -22.112 flat angles P-C4'-P energy: -17.939 tors. eta vs tors. theta energy: -20.713 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -565.720623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.720623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.016614 (E_RNA) where: Base-Base interactions energy: -386.145 where: short stacking energy: -166.089 Base-Backbone interact. energy: 2.990 local terms energy: -182.861874 where: bonds (distance) C4'-P energy: -29.858 bonds (distance) P-C4' energy: -38.395 flat angles C4'-P-C4' energy: -41.239 flat angles P-C4'-P energy: -26.524 tors. eta vs tors. theta energy: -46.846 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -509.994441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.994441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.323014 (E_RNA) where: Base-Base interactions energy: -329.447 where: short stacking energy: -157.823 Base-Backbone interact. energy: -0.701 local terms energy: -180.175789 where: bonds (distance) C4'-P energy: -38.751 bonds (distance) P-C4' energy: -36.591 flat angles C4'-P-C4' energy: -36.733 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -45.010 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -560.849270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.849270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.921876 (E_RNA) where: Base-Base interactions energy: -377.319 where: short stacking energy: -169.041 Base-Backbone interact. energy: -0.672 local terms energy: -182.930232 where: bonds (distance) C4'-P energy: -29.921 bonds (distance) P-C4' energy: -36.230 flat angles C4'-P-C4' energy: -38.425 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -54.686 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -444.758804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.758804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.962152 (E_RNA) where: Base-Base interactions energy: -298.348 where: short stacking energy: -145.133 Base-Backbone interact. energy: -0.547 local terms energy: -146.066575 where: bonds (distance) C4'-P energy: -26.141 bonds (distance) P-C4' energy: -30.640 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -34.296 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: 3 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -383.333659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.333659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.751627 (E_RNA) where: Base-Base interactions energy: -238.952 where: short stacking energy: -126.307 Base-Backbone interact. energy: -0.912 local terms energy: -143.887628 where: bonds (distance) C4'-P energy: -32.889 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -35.506 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -25.157 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -374.886974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.886974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.008165 (E_RNA) where: Base-Base interactions energy: -229.804 where: short stacking energy: -116.900 Base-Backbone interact. energy: -0.586 local terms energy: -144.618195 where: bonds (distance) C4'-P energy: -33.086 bonds (distance) P-C4' energy: -29.105 flat angles C4'-P-C4' energy: -33.960 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -24.922 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -365.469720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.469720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.474993 (E_RNA) where: Base-Base interactions energy: -232.168 where: short stacking energy: -106.403 Base-Backbone interact. energy: -0.018 local terms energy: -133.288895 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -36.689 flat angles C4'-P-C4' energy: -34.380 flat angles P-C4'-P energy: -17.278 tors. eta vs tors. theta energy: -21.331 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -357.404087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.404087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.976479 (E_RNA) where: Base-Base interactions energy: -227.056 where: short stacking energy: -116.092 Base-Backbone interact. energy: -2.231 local terms energy: -128.688917 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -35.674 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -23.295 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: 9 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -346.914199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.914199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.983328 (E_RNA) where: Base-Base interactions energy: -223.051 where: short stacking energy: -115.835 Base-Backbone interact. energy: -0.054 local terms energy: -123.878658 where: bonds (distance) C4'-P energy: -30.701 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -14.598 tors. eta vs tors. theta energy: -22.163 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: 10, replica: 7 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -334.055398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.055398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.170473 (E_RNA) where: Base-Base interactions energy: -219.267 where: short stacking energy: -95.791 Base-Backbone interact. energy: 2.735 local terms energy: -117.638476 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -35.547 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: -13.432 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: 1, replica: 6 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -562.185981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.185981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.333215 (E_RNA) where: Base-Base interactions energy: -388.503 where: short stacking energy: -159.169 Base-Backbone interact. energy: -0.513 local terms energy: -173.317907 where: bonds (distance) C4'-P energy: -29.908 bonds (distance) P-C4' energy: -37.092 flat angles C4'-P-C4' energy: -37.729 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -44.508 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: 4 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -562.269440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.269440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.300035 (E_RNA) where: Base-Base interactions energy: -386.912 where: short stacking energy: -174.440 Base-Backbone interact. energy: -0.287 local terms energy: -175.100534 where: bonds (distance) C4'-P energy: -28.692 bonds (distance) P-C4' energy: -32.224 flat angles C4'-P-C4' energy: -36.869 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -52.846 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -485.243986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.243986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.460709 (E_RNA) where: Base-Base interactions energy: -305.022 where: short stacking energy: -143.909 Base-Backbone interact. energy: -0.290 local terms energy: -180.148725 where: bonds (distance) C4'-P energy: -37.492 bonds (distance) P-C4' energy: -35.750 flat angles C4'-P-C4' energy: -41.351 flat angles P-C4'-P energy: -26.666 tors. eta vs tors. theta energy: -38.890 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -454.395197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.395197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.429099 (E_RNA) where: Base-Base interactions energy: -309.538 where: short stacking energy: -131.072 Base-Backbone interact. energy: -1.025 local terms energy: -143.865694 where: bonds (distance) C4'-P energy: -37.393 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -20.543 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -36.896 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -407.975219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.975219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.284039 (E_RNA) where: Base-Base interactions energy: -258.040 where: short stacking energy: -123.610 Base-Backbone interact. energy: -0.511 local terms energy: -149.733507 where: bonds (distance) C4'-P energy: -27.189 bonds (distance) P-C4' energy: -33.689 flat angles C4'-P-C4' energy: -33.500 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -30.117 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: 1 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -395.408045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.408045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.554000 (E_RNA) where: Base-Base interactions energy: -247.820 where: short stacking energy: -123.522 Base-Backbone interact. energy: -0.107 local terms energy: -147.626954 where: bonds (distance) C4'-P energy: -29.839 bonds (distance) P-C4' energy: -28.873 flat angles C4'-P-C4' energy: -33.813 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -33.206 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -362.881653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.881653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.907545 (E_RNA) where: Base-Base interactions energy: -223.020 where: short stacking energy: -107.620 Base-Backbone interact. energy: -0.272 local terms energy: -139.615602 where: bonds (distance) C4'-P energy: -30.308 bonds (distance) P-C4' energy: -33.458 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -26.100 tors. eta vs tors. theta energy: -18.986 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -352.104168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.104168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.540368 (E_RNA) where: Base-Base interactions energy: -209.898 where: short stacking energy: -103.426 Base-Backbone interact. energy: -1.730 local terms energy: -140.912441 where: bonds (distance) C4'-P energy: -30.043 bonds (distance) P-C4' energy: -32.818 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -24.458 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -358.233822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.233822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.394438 (E_RNA) where: Base-Base interactions energy: -226.142 where: short stacking energy: -102.370 Base-Backbone interact. energy: -1.448 local terms energy: -130.805155 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -33.352 flat angles C4'-P-C4' energy: -25.808 flat angles P-C4'-P energy: -26.348 tors. eta vs tors. theta energy: -15.350 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: 10, replica: 7 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -330.158967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.158967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.730657 (E_RNA) where: Base-Base interactions energy: -213.563 where: short stacking energy: -97.935 Base-Backbone interact. energy: 0.704 local terms energy: -117.871323 where: bonds (distance) C4'-P energy: -30.555 bonds (distance) P-C4' energy: -21.235 flat angles C4'-P-C4' energy: -21.147 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -22.234 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: 1, replica: 4 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -565.141465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.141465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.334290 (E_RNA) where: Base-Base interactions energy: -376.763 where: short stacking energy: -163.959 Base-Backbone interact. energy: -0.597 local terms energy: -187.974425 where: bonds (distance) C4'-P energy: -37.931 bonds (distance) P-C4' energy: -34.245 flat angles C4'-P-C4' energy: -38.760 flat angles P-C4'-P energy: -28.672 tors. eta vs tors. theta energy: -48.367 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -573.402082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.402082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.818188 (E_RNA) where: Base-Base interactions energy: -399.861 where: short stacking energy: -164.223 Base-Backbone interact. energy: -1.374 local terms energy: -172.583540 where: bonds (distance) C4'-P energy: -32.907 bonds (distance) P-C4' energy: -31.837 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -27.148 tors. eta vs tors. theta energy: -49.736 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -499.656182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.656182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.673849 (E_RNA) where: Base-Base interactions energy: -332.542 where: short stacking energy: -157.581 Base-Backbone interact. energy: -0.801 local terms energy: -166.330526 where: bonds (distance) C4'-P energy: -28.447 bonds (distance) P-C4' energy: -38.895 flat angles C4'-P-C4' energy: -35.595 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -41.811 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -445.892856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.892856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.932946 (E_RNA) where: Base-Base interactions energy: -292.304 where: short stacking energy: -137.618 Base-Backbone interact. energy: -0.549 local terms energy: -153.079401 where: bonds (distance) C4'-P energy: -25.392 bonds (distance) P-C4' energy: -32.610 flat angles C4'-P-C4' energy: -34.477 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -35.804 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: 5, replica: 3 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -383.424691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.424691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.150533 (E_RNA) where: Base-Base interactions energy: -236.962 where: short stacking energy: -117.303 Base-Backbone interact. energy: 1.118 local terms energy: -148.306586 where: bonds (distance) C4'-P energy: -29.420 bonds (distance) P-C4' energy: -30.770 flat angles C4'-P-C4' energy: -37.869 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -25.648 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: 1 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -384.193280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.193280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.361963 (E_RNA) where: Base-Base interactions energy: -228.101 where: short stacking energy: -114.882 Base-Backbone interact. energy: -0.203 local terms energy: -156.058475 where: bonds (distance) C4'-P energy: -32.455 bonds (distance) P-C4' energy: -33.376 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -36.789 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: 7, replica: 10 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -368.081684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.081684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.179850 (E_RNA) where: Base-Base interactions energy: -235.718 where: short stacking energy: -117.909 Base-Backbone interact. energy: 0.813 local terms energy: -133.275175 where: bonds (distance) C4'-P energy: -33.026 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -25.272 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -25.907 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -347.345185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.345185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.551306 (E_RNA) where: Base-Base interactions energy: -214.539 where: short stacking energy: -102.883 Base-Backbone interact. energy: 0.381 local terms energy: -133.392672 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -30.407 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -25.671 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: 9, replica: 7 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -354.509466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.509466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.672851 (E_RNA) where: Base-Base interactions energy: -205.412 where: short stacking energy: -91.703 Base-Backbone interact. energy: -0.359 local terms energy: -148.902002 where: bonds (distance) C4'-P energy: -38.225 bonds (distance) P-C4' energy: -36.652 flat angles C4'-P-C4' energy: -27.396 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -25.816 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: 10, replica: 5 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -334.795015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.795015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.891874 (E_RNA) where: Base-Base interactions energy: -209.641 where: short stacking energy: -97.558 Base-Backbone interact. energy: -0.315 local terms energy: -124.936110 where: bonds (distance) C4'-P energy: -32.025 bonds (distance) P-C4' energy: -29.749 flat angles C4'-P-C4' energy: -24.739 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: -22.429 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: 1, replica: 4 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -571.075746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.075746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.159390 (E_RNA) where: Base-Base interactions energy: -384.565 where: short stacking energy: -170.623 Base-Backbone interact. energy: -0.027 local terms energy: -186.567315 where: bonds (distance) C4'-P energy: -37.208 bonds (distance) P-C4' energy: -33.497 flat angles C4'-P-C4' energy: -33.024 flat angles P-C4'-P energy: -31.061 tors. eta vs tors. theta energy: -51.778 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -563.863784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.863784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.910722 (E_RNA) where: Base-Base interactions energy: -399.352 where: short stacking energy: -150.452 Base-Backbone interact. energy: -1.458 local terms energy: -163.100942 where: bonds (distance) C4'-P energy: -33.555 bonds (distance) P-C4' energy: -31.565 flat angles C4'-P-C4' energy: -27.217 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -45.581 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: 8 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -502.545421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.545421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.725017 (E_RNA) where: Base-Base interactions energy: -338.977 where: short stacking energy: -159.152 Base-Backbone interact. energy: -0.656 local terms energy: -163.091887 where: bonds (distance) C4'-P energy: -31.783 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -37.094 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -45.228 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -474.179562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.179562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.227795 (E_RNA) where: Base-Base interactions energy: -327.352 where: short stacking energy: -144.910 Base-Backbone interact. energy: 1.243 local terms energy: -149.118713 where: bonds (distance) C4'-P energy: -31.954 bonds (distance) P-C4' energy: -31.340 flat angles C4'-P-C4' energy: -37.088 flat angles P-C4'-P energy: -10.982 tors. eta vs tors. theta energy: -37.755 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: 5, replica: 3 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -375.572816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.572816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.950908 (E_RNA) where: Base-Base interactions energy: -222.819 where: short stacking energy: -104.780 Base-Backbone interact. energy: -0.846 local terms energy: -152.285112 where: bonds (distance) C4'-P energy: -29.151 bonds (distance) P-C4' energy: -36.306 flat angles C4'-P-C4' energy: -35.622 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: -26.310 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -389.219438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.219438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.227168 (E_RNA) where: Base-Base interactions energy: -241.507 where: short stacking energy: -126.231 Base-Backbone interact. energy: -0.312 local terms energy: -147.408418 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -36.629 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -31.498 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -360.672791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.672791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.153435 (E_RNA) where: Base-Base interactions energy: -229.870 where: short stacking energy: -118.486 Base-Backbone interact. energy: -1.280 local terms energy: -130.003664 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -22.196 flat angles C4'-P-C4' energy: -38.797 flat angles P-C4'-P energy: -14.942 tors. eta vs tors. theta energy: -25.589 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: 8, replica: 7 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -354.126005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.126005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.234184 (E_RNA) where: Base-Base interactions energy: -220.629 where: short stacking energy: -105.149 Base-Backbone interact. energy: -1.344 local terms energy: -132.261238 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -24.953 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -347.259758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.259758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.471005 (E_RNA) where: Base-Base interactions energy: -215.518 where: short stacking energy: -103.969 Base-Backbone interact. energy: -0.790 local terms energy: -131.162932 where: bonds (distance) C4'-P energy: -21.110 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -27.584 flat angles P-C4'-P energy: -27.158 tors. eta vs tors. theta energy: -25.538 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: 10, replica: 5 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -322.458786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.458786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.711277 (E_RNA) where: Base-Base interactions energy: -212.330 where: short stacking energy: -97.094 Base-Backbone interact. energy: -0.029 local terms energy: -110.351964 where: bonds (distance) C4'-P energy: -27.449 bonds (distance) P-C4' energy: -30.758 flat angles C4'-P-C4' energy: -22.546 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -12.906 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: 1, replica: 4 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -567.455284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.455284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.577469 (E_RNA) where: Base-Base interactions energy: -390.826 where: short stacking energy: -169.066 Base-Backbone interact. energy: -0.577 local terms energy: -176.175035 where: bonds (distance) C4'-P energy: -35.659 bonds (distance) P-C4' energy: -30.085 flat angles C4'-P-C4' energy: -39.942 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -47.710 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -578.506145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.506145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.031154 (E_RNA) where: Base-Base interactions energy: -405.171 where: short stacking energy: -165.476 Base-Backbone interact. energy: -0.583 local terms energy: -173.277928 where: bonds (distance) C4'-P energy: -31.193 bonds (distance) P-C4' energy: -32.703 flat angles C4'-P-C4' energy: -38.842 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -46.503 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: 3, replica: 8 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -508.356240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.356240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.968107 (E_RNA) where: Base-Base interactions energy: -337.266 where: short stacking energy: -151.967 Base-Backbone interact. energy: -0.568 local terms energy: -171.133877 where: bonds (distance) C4'-P energy: -33.683 bonds (distance) P-C4' energy: -37.303 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -41.783 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: 2 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -452.571945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.571945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.193801 (E_RNA) where: Base-Base interactions energy: -307.699 where: short stacking energy: -143.372 Base-Backbone interact. energy: -0.569 local terms energy: -144.926099 where: bonds (distance) C4'-P energy: -30.495 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -27.492 flat angles P-C4'-P energy: -16.015 tors. eta vs tors. theta energy: -43.042 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -391.307262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.307262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.542099 (E_RNA) where: Base-Base interactions energy: -242.381 where: short stacking energy: -109.562 Base-Backbone interact. energy: -0.440 local terms energy: -148.720716 where: bonds (distance) C4'-P energy: -34.201 bonds (distance) P-C4' energy: -32.899 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -28.610 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -364.240620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.240620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.264031 (E_RNA) where: Base-Base interactions energy: -237.515 where: short stacking energy: -112.559 Base-Backbone interact. energy: 0.179 local terms energy: -126.928042 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -29.577 flat angles C4'-P-C4' energy: -26.229 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -26.587 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -365.762138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.762138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.871239 (E_RNA) where: Base-Base interactions energy: -217.592 where: short stacking energy: -101.762 Base-Backbone interact. energy: -0.192 local terms energy: -148.087046 where: bonds (distance) C4'-P energy: -38.696 bonds (distance) P-C4' energy: -32.704 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -20.999 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -352.209649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.209649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.300933 (E_RNA) where: Base-Base interactions energy: -222.539 where: short stacking energy: -104.903 Base-Backbone interact. energy: -2.092 local terms energy: -127.669858 where: bonds (distance) C4'-P energy: -27.400 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -27.694 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -25.482 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -335.839677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.839677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.859130 (E_RNA) where: Base-Base interactions energy: -216.368 where: short stacking energy: -102.153 Base-Backbone interact. energy: 0.279 local terms energy: -119.769959 where: bonds (distance) C4'-P energy: -25.372 bonds (distance) P-C4' energy: -30.458 flat angles C4'-P-C4' energy: -25.796 flat angles P-C4'-P energy: -14.689 tors. eta vs tors. theta energy: -23.456 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -319.412706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.412706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.519516 (E_RNA) where: Base-Base interactions energy: -201.177 where: short stacking energy: -93.203 Base-Backbone interact. energy: -0.570 local terms energy: -121.772372 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -33.940 flat angles C4'-P-C4' energy: -24.868 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -12.732 Dist. restrs. and SS energy: 4.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -569.534766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.534766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.617121 (E_RNA) where: Base-Base interactions energy: -383.991 where: short stacking energy: -169.742 Base-Backbone interact. energy: -0.219 local terms energy: -185.406587 where: bonds (distance) C4'-P energy: -33.029 bonds (distance) P-C4' energy: -37.648 flat angles C4'-P-C4' energy: -40.695 flat angles P-C4'-P energy: -28.069 tors. eta vs tors. theta energy: -45.967 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: 6 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -574.832654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.832654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.925103 (E_RNA) where: Base-Base interactions energy: -395.130 where: short stacking energy: -165.181 Base-Backbone interact. energy: 0.025 local terms energy: -179.819190 where: bonds (distance) C4'-P energy: -36.889 bonds (distance) P-C4' energy: -31.491 flat angles C4'-P-C4' energy: -33.687 flat angles P-C4'-P energy: -27.938 tors. eta vs tors. theta energy: -49.814 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -496.997829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.997829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.208750 (E_RNA) where: Base-Base interactions energy: -326.531 where: short stacking energy: -146.063 Base-Backbone interact. energy: -0.382 local terms energy: -170.296455 where: bonds (distance) C4'-P energy: -28.203 bonds (distance) P-C4' energy: -32.884 flat angles C4'-P-C4' energy: -38.675 flat angles P-C4'-P energy: -27.027 tors. eta vs tors. theta energy: -43.507 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: 2 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -452.974142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.974142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.035471 (E_RNA) where: Base-Base interactions energy: -302.205 where: short stacking energy: -131.868 Base-Backbone interact. energy: 1.342 local terms energy: -152.172635 where: bonds (distance) C4'-P energy: -31.964 bonds (distance) P-C4' energy: -32.974 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -32.839 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -395.258509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.258509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.382149 (E_RNA) where: Base-Base interactions energy: -250.236 where: short stacking energy: -123.585 Base-Backbone interact. energy: -0.127 local terms energy: -145.018811 where: bonds (distance) C4'-P energy: -31.071 bonds (distance) P-C4' energy: -29.344 flat angles C4'-P-C4' energy: -33.601 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -33.977 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -364.892677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.892677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.984122 (E_RNA) where: Base-Base interactions energy: -246.084 where: short stacking energy: -95.143 Base-Backbone interact. energy: -0.278 local terms energy: -118.621688 where: bonds (distance) C4'-P energy: -32.847 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -14.936 tors. eta vs tors. theta energy: -15.057 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -361.903618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.903618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.506491 (E_RNA) where: Base-Base interactions energy: -226.909 where: short stacking energy: -106.165 Base-Backbone interact. energy: -0.327 local terms energy: -135.271123 where: bonds (distance) C4'-P energy: -30.391 bonds (distance) P-C4' energy: -31.771 flat angles C4'-P-C4' energy: -34.994 flat angles P-C4'-P energy: -15.241 tors. eta vs tors. theta energy: -22.874 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: 8, replica: 5 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -341.532011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.532011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.329322 (E_RNA) where: Base-Base interactions energy: -212.472 where: short stacking energy: -104.619 Base-Backbone interact. energy: -0.124 local terms energy: -129.733274 where: bonds (distance) C4'-P energy: -29.871 bonds (distance) P-C4' energy: -29.193 flat angles C4'-P-C4' energy: -25.313 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -20.290 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -358.770290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.770290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.223402 (E_RNA) where: Base-Base interactions energy: -220.729 where: short stacking energy: -103.978 Base-Backbone interact. energy: -0.489 local terms energy: -138.005405 where: bonds (distance) C4'-P energy: -33.626 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -35.067 flat angles P-C4'-P energy: -19.736 tors. eta vs tors. theta energy: -20.754 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: 10, replica: 9 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -340.060625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.060625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.211287 (E_RNA) where: Base-Base interactions energy: -215.708 where: short stacking energy: -96.453 Base-Backbone interact. energy: -0.187 local terms energy: -124.316478 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -35.945 flat angles C4'-P-C4' energy: -21.499 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -19.822 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: 1, replica: 6 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -574.037676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.037676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.230831 (E_RNA) where: Base-Base interactions energy: -398.826 where: short stacking energy: -168.487 Base-Backbone interact. energy: -1.205 local terms energy: -174.199581 where: bonds (distance) C4'-P energy: -28.741 bonds (distance) P-C4' energy: -39.034 flat angles C4'-P-C4' energy: -33.123 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -48.746 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -551.085275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.085275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.111129 (E_RNA) where: Base-Base interactions energy: -371.089 where: short stacking energy: -160.009 Base-Backbone interact. energy: -0.631 local terms energy: -179.390881 where: bonds (distance) C4'-P energy: -33.713 bonds (distance) P-C4' energy: -33.797 flat angles C4'-P-C4' energy: -37.905 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -49.115 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -451.090487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.090487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.105440 (E_RNA) where: Base-Base interactions energy: -298.063 where: short stacking energy: -131.781 Base-Backbone interact. energy: -0.294 local terms energy: -152.748997 where: bonds (distance) C4'-P energy: -29.498 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -34.140 flat angles P-C4'-P energy: -26.766 tors. eta vs tors. theta energy: -33.636 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -499.042083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.042083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.446319 (E_RNA) where: Base-Base interactions energy: -337.728 where: short stacking energy: -160.244 Base-Backbone interact. energy: 0.014 local terms energy: -161.732697 where: bonds (distance) C4'-P energy: -30.693 bonds (distance) P-C4' energy: -32.534 flat angles C4'-P-C4' energy: -34.164 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -43.893 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: 3 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -410.282874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.282874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.554832 (E_RNA) where: Base-Base interactions energy: -261.170 where: short stacking energy: -135.566 Base-Backbone interact. energy: -0.415 local terms energy: -148.970094 where: bonds (distance) C4'-P energy: -28.455 bonds (distance) P-C4' energy: -32.961 flat angles C4'-P-C4' energy: -38.174 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -29.438 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -375.036170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.036170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.483112 (E_RNA) where: Base-Base interactions energy: -232.676 where: short stacking energy: -104.272 Base-Backbone interact. energy: 2.500 local terms energy: -145.306996 where: bonds (distance) C4'-P energy: -31.058 bonds (distance) P-C4' energy: -30.324 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -29.561 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -371.023217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.023217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.068827 (E_RNA) where: Base-Base interactions energy: -242.384 where: short stacking energy: -118.779 Base-Backbone interact. energy: 1.956 local terms energy: -130.640418 where: bonds (distance) C4'-P energy: -31.116 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -22.853 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -369.520454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.520454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.817793 (E_RNA) where: Base-Base interactions energy: -230.579 where: short stacking energy: -107.831 Base-Backbone interact. energy: -0.227 local terms energy: -139.010966 where: bonds (distance) C4'-P energy: -31.004 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -24.069 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: 9, replica: 9 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -342.630623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.630623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.938935 (E_RNA) where: Base-Base interactions energy: -220.168 where: short stacking energy: -101.330 Base-Backbone interact. energy: -1.535 local terms energy: -121.235795 where: bonds (distance) C4'-P energy: -27.624 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -27.938 flat angles P-C4'-P energy: -16.862 tors. eta vs tors. theta energy: -23.201 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: 10, replica: 10 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -329.078088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.078088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.444352 (E_RNA) where: Base-Base interactions energy: -218.923 where: short stacking energy: -94.699 Base-Backbone interact. energy: -1.865 local terms energy: -108.655626 where: bonds (distance) C4'-P energy: -29.975 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -9.712 tors. eta vs tors. theta energy: -15.051 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: 1, replica: 6 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -580.969140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.969140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.575706 (E_RNA) where: Base-Base interactions energy: -404.328 where: short stacking energy: -165.408 Base-Backbone interact. energy: 2.001 local terms energy: -179.248873 where: bonds (distance) C4'-P energy: -32.430 bonds (distance) P-C4' energy: -33.083 flat angles C4'-P-C4' energy: -38.994 flat angles P-C4'-P energy: -26.543 tors. eta vs tors. theta energy: -48.198 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: 2, replica: 4 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -556.248347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.248347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.261716 (E_RNA) where: Base-Base interactions energy: -381.773 where: short stacking energy: -170.942 Base-Backbone interact. energy: -0.205 local terms energy: -174.283363 where: bonds (distance) C4'-P energy: -34.932 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -35.423 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -51.866 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -457.859824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.859824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.983068 (E_RNA) where: Base-Base interactions energy: -304.335 where: short stacking energy: -118.389 Base-Backbone interact. energy: -1.054 local terms energy: -152.594215 where: bonds (distance) C4'-P energy: -33.200 bonds (distance) P-C4' energy: -33.587 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -36.100 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -471.071614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.071614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.122221 (E_RNA) where: Base-Base interactions energy: -309.021 where: short stacking energy: -143.664 Base-Backbone interact. energy: -0.268 local terms energy: -161.833112 where: bonds (distance) C4'-P energy: -33.874 bonds (distance) P-C4' energy: -31.519 flat angles C4'-P-C4' energy: -36.254 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -40.581 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -432.790840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.790840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.975418 (E_RNA) where: Base-Base interactions energy: -272.863 where: short stacking energy: -128.529 Base-Backbone interact. energy: 0.191 local terms energy: -160.303335 where: bonds (distance) C4'-P energy: -37.979 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -38.469 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -35.073 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: 1 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -375.405737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.405737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.445351 (E_RNA) where: Base-Base interactions energy: -234.356 where: short stacking energy: -110.980 Base-Backbone interact. energy: -0.102 local terms energy: -140.987074 where: bonds (distance) C4'-P energy: -32.574 bonds (distance) P-C4' energy: -33.992 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -19.624 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: 7, replica: 5 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -353.797513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.797513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.845439 (E_RNA) where: Base-Base interactions energy: -221.781 where: short stacking energy: -113.267 Base-Backbone interact. energy: -0.796 local terms energy: -131.268610 where: bonds (distance) C4'-P energy: -24.146 bonds (distance) P-C4' energy: -32.444 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -20.736 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -351.195155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.195155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.206449 (E_RNA) where: Base-Base interactions energy: -223.546 where: short stacking energy: -102.548 Base-Backbone interact. energy: -0.654 local terms energy: -127.005952 where: bonds (distance) C4'-P energy: -26.522 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -34.849 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -18.306 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -356.215573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.215573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.562883 (E_RNA) where: Base-Base interactions energy: -235.068 where: short stacking energy: -103.580 Base-Backbone interact. energy: -0.441 local terms energy: -121.053126 where: bonds (distance) C4'-P energy: -25.023 bonds (distance) P-C4' energy: -29.306 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -11.846 tors. eta vs tors. theta energy: -22.909 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: 10, replica: 10 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -330.057344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.057344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.250242 (E_RNA) where: Base-Base interactions energy: -215.837 where: short stacking energy: -94.137 Base-Backbone interact. energy: -0.974 local terms energy: -113.438836 where: bonds (distance) C4'-P energy: -27.571 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -21.756 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -13.786 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -580.056209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.056209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.358285 (E_RNA) where: Base-Base interactions energy: -397.728 where: short stacking energy: -162.149 Base-Backbone interact. energy: -0.540 local terms energy: -182.089643 where: bonds (distance) C4'-P energy: -35.630 bonds (distance) P-C4' energy: -34.588 flat angles C4'-P-C4' energy: -40.427 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -48.755 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -564.539736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.539736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.717323 (E_RNA) where: Base-Base interactions energy: -389.897 where: short stacking energy: -165.140 Base-Backbone interact. energy: -0.315 local terms energy: -174.505044 where: bonds (distance) C4'-P energy: -31.618 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -39.679 flat angles P-C4'-P energy: -26.736 tors. eta vs tors. theta energy: -47.115 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: 2 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -478.819196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.819196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.914757 (E_RNA) where: Base-Base interactions energy: -322.205 where: short stacking energy: -135.524 Base-Backbone interact. energy: -0.765 local terms energy: -155.944486 where: bonds (distance) C4'-P energy: -27.326 bonds (distance) P-C4' energy: -33.505 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -39.619 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -505.280503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.280503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.608961 (E_RNA) where: Base-Base interactions energy: -339.400 where: short stacking energy: -159.449 Base-Backbone interact. energy: 3.780 local terms energy: -169.989081 where: bonds (distance) C4'-P energy: -27.706 bonds (distance) P-C4' energy: -31.321 flat angles C4'-P-C4' energy: -38.363 flat angles P-C4'-P energy: -28.758 tors. eta vs tors. theta energy: -43.842 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -414.486553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.486553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.517493 (E_RNA) where: Base-Base interactions energy: -270.108 where: short stacking energy: -100.892 Base-Backbone interact. energy: 3.103 local terms energy: -147.512613 where: bonds (distance) C4'-P energy: -36.101 bonds (distance) P-C4' energy: -36.783 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -24.072 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -406.838348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.838348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.949825 (E_RNA) where: Base-Base interactions energy: -270.101 where: short stacking energy: -118.127 Base-Backbone interact. energy: -0.192 local terms energy: -136.657094 where: bonds (distance) C4'-P energy: -29.414 bonds (distance) P-C4' energy: -34.088 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -25.032 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -350.852179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.852179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.965236 (E_RNA) where: Base-Base interactions energy: -224.181 where: short stacking energy: -112.844 Base-Backbone interact. energy: -0.473 local terms energy: -126.311566 where: bonds (distance) C4'-P energy: -31.668 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -16.678 tors. eta vs tors. theta energy: -28.521 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: 8, replica: 5 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -351.159962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.159962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.180009 (E_RNA) where: Base-Base interactions energy: -216.467 where: short stacking energy: -108.544 Base-Backbone interact. energy: -0.321 local terms energy: -134.391450 where: bonds (distance) C4'-P energy: -35.818 bonds (distance) P-C4' energy: -38.248 flat angles C4'-P-C4' energy: -25.969 flat angles P-C4'-P energy: -14.998 tors. eta vs tors. theta energy: -19.358 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: 9, replica: 7 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -325.969723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.969723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.615103 (E_RNA) where: Base-Base interactions energy: -209.861 where: short stacking energy: -96.753 Base-Backbone interact. energy: 3.047 local terms energy: -119.800617 where: bonds (distance) C4'-P energy: -31.668 bonds (distance) P-C4' energy: -31.813 flat angles C4'-P-C4' energy: -28.523 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -10.968 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: 10, replica: 10 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -348.730586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.730586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.083724 (E_RNA) where: Base-Base interactions energy: -233.104 where: short stacking energy: -96.110 Base-Backbone interact. energy: -0.262 local terms energy: -115.717937 where: bonds (distance) C4'-P energy: -26.034 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -15.277 tors. eta vs tors. theta energy: -23.688 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: 1, replica: 6 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -580.115021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.115021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.199576 (E_RNA) where: Base-Base interactions energy: -396.560 where: short stacking energy: -163.517 Base-Backbone interact. energy: -0.173 local terms energy: -183.466458 where: bonds (distance) C4'-P energy: -36.345 bonds (distance) P-C4' energy: -37.721 flat angles C4'-P-C4' energy: -37.739 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -47.981 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: 4 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -560.840205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.840205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.451243 (E_RNA) where: Base-Base interactions energy: -381.868 where: short stacking energy: -174.269 Base-Backbone interact. energy: -0.660 local terms energy: -178.922631 where: bonds (distance) C4'-P energy: -34.437 bonds (distance) P-C4' energy: -36.920 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -50.214 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: 151 Temperature: 1.000000 Total energy: -468.038214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.038214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.168869 (E_RNA) where: Base-Base interactions energy: -319.148 where: short stacking energy: -137.666 Base-Backbone interact. energy: 0.254 local terms energy: -149.275206 where: bonds (distance) C4'-P energy: -29.691 bonds (distance) P-C4' energy: -30.888 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -35.452 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -498.902234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.902234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.141758 (E_RNA) where: Base-Base interactions energy: -324.652 where: short stacking energy: -147.007 Base-Backbone interact. energy: -1.065 local terms energy: -173.424733 where: bonds (distance) C4'-P energy: -32.831 bonds (distance) P-C4' energy: -34.638 flat angles C4'-P-C4' energy: -33.936 flat angles P-C4'-P energy: -30.543 tors. eta vs tors. theta energy: -41.476 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -433.615895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.615895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.863105 (E_RNA) where: Base-Base interactions energy: -278.274 where: short stacking energy: -121.637 Base-Backbone interact. energy: -1.328 local terms energy: -154.260767 where: bonds (distance) C4'-P energy: -33.919 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -33.458 flat angles P-C4'-P energy: -26.071 tors. eta vs tors. theta energy: -33.803 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -385.130298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.130298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.311544 (E_RNA) where: Base-Base interactions energy: -246.514 where: short stacking energy: -121.646 Base-Backbone interact. energy: -0.416 local terms energy: -138.381234 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -30.868 flat angles C4'-P-C4' energy: -33.052 flat angles P-C4'-P energy: -15.824 tors. eta vs tors. theta energy: -30.950 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: 7, replica: 3 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -386.554786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.554786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.627537 (E_RNA) where: Base-Base interactions energy: -252.004 where: short stacking energy: -110.990 Base-Backbone interact. energy: -0.231 local terms energy: -134.392392 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -33.891 flat angles C4'-P-C4' energy: -27.297 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -28.909 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: 8, replica: 7 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -366.170229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.170229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.356293 (E_RNA) where: Base-Base interactions energy: -235.211 where: short stacking energy: -109.429 Base-Backbone interact. energy: -0.086 local terms energy: -131.059865 where: bonds (distance) C4'-P energy: -29.444 bonds (distance) P-C4' energy: -28.511 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -17.449 tors. eta vs tors. theta energy: -24.247 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -337.035901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.035901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.070148 (E_RNA) where: Base-Base interactions energy: -209.084 where: short stacking energy: -96.988 Base-Backbone interact. energy: -0.290 local terms energy: -127.695985 where: bonds (distance) C4'-P energy: -32.164 bonds (distance) P-C4' energy: -27.669 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -17.859 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: 10, replica: 10 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -340.057914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.057914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.572442 (E_RNA) where: Base-Base interactions energy: -209.054 where: short stacking energy: -90.683 Base-Backbone interact. energy: 0.085 local terms energy: -131.603193 where: bonds (distance) C4'-P energy: -30.925 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -20.892 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: 1, replica: 4 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -573.262414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.262414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.280388 (E_RNA) where: Base-Base interactions energy: -395.639 where: short stacking energy: -176.767 Base-Backbone interact. energy: -0.596 local terms energy: -177.044933 where: bonds (distance) C4'-P energy: -29.915 bonds (distance) P-C4' energy: -35.931 flat angles C4'-P-C4' energy: -39.386 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -52.588 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -561.806199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.806199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.052137 (E_RNA) where: Base-Base interactions energy: -403.426 where: short stacking energy: -160.841 Base-Backbone interact. energy: 0.205 local terms energy: -158.831141 where: bonds (distance) C4'-P energy: -31.614 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -33.454 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -49.381 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -494.394378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.394378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.571120 (E_RNA) where: Base-Base interactions energy: -331.526 where: short stacking energy: -145.650 Base-Backbone interact. energy: -0.013 local terms energy: -163.031625 where: bonds (distance) C4'-P energy: -37.124 bonds (distance) P-C4' energy: -33.752 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -39.797 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -439.036577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.036577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.074274 (E_RNA) where: Base-Base interactions energy: -294.757 where: short stacking energy: -122.756 Base-Backbone interact. energy: -1.115 local terms energy: -143.201983 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -29.617 flat angles C4'-P-C4' energy: -33.829 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -32.726 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -435.794377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.794377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.851570 (E_RNA) where: Base-Base interactions energy: -280.779 where: short stacking energy: -127.133 Base-Backbone interact. energy: -0.223 local terms energy: -154.849422 where: bonds (distance) C4'-P energy: -31.676 bonds (distance) P-C4' energy: -33.273 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -27.663 tors. eta vs tors. theta energy: -29.759 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -376.904063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.904063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.349727 (E_RNA) where: Base-Base interactions energy: -244.737 where: short stacking energy: -101.768 Base-Backbone interact. energy: 1.843 local terms energy: -134.456126 where: bonds (distance) C4'-P energy: -23.658 bonds (distance) P-C4' energy: -31.697 flat angles C4'-P-C4' energy: -36.743 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -23.931 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -366.495436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.495436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.518026 (E_RNA) where: Base-Base interactions energy: -234.365 where: short stacking energy: -101.676 Base-Backbone interact. energy: -0.370 local terms energy: -131.782833 where: bonds (distance) C4'-P energy: -29.234 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -21.798 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -350.964948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.964948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.976620 (E_RNA) where: Base-Base interactions energy: -216.259 where: short stacking energy: -107.315 Base-Backbone interact. energy: -0.084 local terms energy: -134.632732 where: bonds (distance) C4'-P energy: -25.859 bonds (distance) P-C4' energy: -30.942 flat angles C4'-P-C4' energy: -36.308 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -22.704 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -337.315429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.315429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.127843 (E_RNA) where: Base-Base interactions energy: -210.047 where: short stacking energy: -104.975 Base-Backbone interact. energy: -0.197 local terms energy: -127.884089 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -32.683 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -16.030 tors. eta vs tors. theta energy: -21.355 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: 10, replica: 5 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -320.450181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.450181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.565665 (E_RNA) where: Base-Base interactions energy: -200.158 where: short stacking energy: -96.986 Base-Backbone interact. energy: -0.499 local terms energy: -119.909339 where: bonds (distance) C4'-P energy: -28.811 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -18.118 tors. eta vs tors. theta energy: -19.316 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: 1, replica: 4 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -567.917120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.917120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.982802 (E_RNA) where: Base-Base interactions energy: -383.044 where: short stacking energy: -172.173 Base-Backbone interact. energy: -0.389 local terms energy: -184.549730 where: bonds (distance) C4'-P energy: -34.581 bonds (distance) P-C4' energy: -33.363 flat angles C4'-P-C4' energy: -39.509 flat angles P-C4'-P energy: -26.609 tors. eta vs tors. theta energy: -50.487 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -549.164773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.164773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.185739 (E_RNA) where: Base-Base interactions energy: -378.367 where: short stacking energy: -148.779 Base-Backbone interact. energy: -0.574 local terms energy: -170.244634 where: bonds (distance) C4'-P energy: -32.633 bonds (distance) P-C4' energy: -38.672 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -25.862 tors. eta vs tors. theta energy: -40.781 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -497.256303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.256303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.448602 (E_RNA) where: Base-Base interactions energy: -326.779 where: short stacking energy: -157.505 Base-Backbone interact. energy: -0.877 local terms energy: -169.792044 where: bonds (distance) C4'-P energy: -38.792 bonds (distance) P-C4' energy: -32.790 flat angles C4'-P-C4' energy: -35.323 flat angles P-C4'-P energy: -18.694 tors. eta vs tors. theta energy: -44.194 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -444.998661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.998661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.245032 (E_RNA) where: Base-Base interactions energy: -288.845 where: short stacking energy: -134.057 Base-Backbone interact. energy: -0.004 local terms energy: -156.395917 where: bonds (distance) C4'-P energy: -35.464 bonds (distance) P-C4' energy: -30.998 flat angles C4'-P-C4' energy: -35.575 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -34.623 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -422.009547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.009547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.230296 (E_RNA) where: Base-Base interactions energy: -262.617 where: short stacking energy: -116.993 Base-Backbone interact. energy: -0.806 local terms energy: -158.807374 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -39.098 flat angles C4'-P-C4' energy: -36.192 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -32.018 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -376.960715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.960715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.306474 (E_RNA) where: Base-Base interactions energy: -238.830 where: short stacking energy: -120.234 Base-Backbone interact. energy: 0.464 local terms energy: -138.941395 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -36.015 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -36.059 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: 153 Temperature: 1.200000 Total energy: -357.221044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.221044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.067386 (E_RNA) where: Base-Base interactions energy: -231.033 where: short stacking energy: -110.974 Base-Backbone interact. energy: -0.588 local terms energy: -127.446237 where: bonds (distance) C4'-P energy: -28.186 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -26.311 flat angles P-C4'-P energy: -18.677 tors. eta vs tors. theta energy: -28.653 Dist. restrs. and SS energy: 1.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -336.122028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.122028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.283417 (E_RNA) where: Base-Base interactions energy: -215.401 where: short stacking energy: -91.068 Base-Backbone interact. energy: 1.471 local terms energy: -122.354028 where: bonds (distance) C4'-P energy: -27.914 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: -19.568 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: 9, replica: 10 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -337.538806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.538806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.943805 (E_RNA) where: Base-Base interactions energy: -208.752 where: short stacking energy: -104.694 Base-Backbone interact. energy: -0.180 local terms energy: -129.012062 where: bonds (distance) C4'-P energy: -29.374 bonds (distance) P-C4' energy: -30.264 flat angles C4'-P-C4' energy: -28.333 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -23.187 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: 10, replica: 5 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -334.768020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.768020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.908728 (E_RNA) where: Base-Base interactions energy: -214.098 where: short stacking energy: -96.216 Base-Backbone interact. energy: -0.153 local terms energy: -120.657314 where: bonds (distance) C4'-P energy: -28.722 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -25.525 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -16.347 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: 1, replica: 4 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -545.925116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.925116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.037672 (E_RNA) where: Base-Base interactions energy: -369.694 where: short stacking energy: -156.599 Base-Backbone interact. energy: -0.662 local terms energy: -175.681478 where: bonds (distance) C4'-P energy: -35.757 bonds (distance) P-C4' energy: -35.181 flat angles C4'-P-C4' energy: -40.026 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -44.742 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -554.990233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.990233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.200204 (E_RNA) where: Base-Base interactions energy: -385.966 where: short stacking energy: -161.372 Base-Backbone interact. energy: 0.333 local terms energy: -169.567309 where: bonds (distance) C4'-P energy: -29.026 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -37.243 flat angles P-C4'-P energy: -26.880 tors. eta vs tors. theta energy: -46.331 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: 8 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -480.925464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.925464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.002093 (E_RNA) where: Base-Base interactions energy: -326.810 where: short stacking energy: -151.419 Base-Backbone interact. energy: -0.149 local terms energy: -154.043395 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -39.091 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -41.565 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: 2 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -442.263752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.263752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.409042 (E_RNA) where: Base-Base interactions energy: -284.419 where: short stacking energy: -137.831 Base-Backbone interact. energy: -1.205 local terms energy: -156.785557 where: bonds (distance) C4'-P energy: -28.634 bonds (distance) P-C4' energy: -30.106 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -25.825 tors. eta vs tors. theta energy: -39.884 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: 1 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -417.327325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.327325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.414898 (E_RNA) where: Base-Base interactions energy: -276.574 where: short stacking energy: -133.274 Base-Backbone interact. energy: 0.132 local terms energy: -140.972101 where: bonds (distance) C4'-P energy: -23.864 bonds (distance) P-C4' energy: -33.187 flat angles C4'-P-C4' energy: -34.887 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -25.958 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -391.729110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.729110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.298203 (E_RNA) where: Base-Base interactions energy: -241.586 where: short stacking energy: -121.040 Base-Backbone interact. energy: -0.615 local terms energy: -150.096642 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -36.445 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -35.376 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -371.104558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.104558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.210295 (E_RNA) where: Base-Base interactions energy: -228.949 where: short stacking energy: -109.072 Base-Backbone interact. energy: -0.115 local terms energy: -142.147185 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -32.104 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -26.804 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -349.931078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.931078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.066037 (E_RNA) where: Base-Base interactions energy: -219.955 where: short stacking energy: -113.493 Base-Backbone interact. energy: -0.015 local terms energy: -130.096366 where: bonds (distance) C4'-P energy: -30.635 bonds (distance) P-C4' energy: -21.764 flat angles C4'-P-C4' energy: -33.633 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -23.043 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -350.828209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.828209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.164175 (E_RNA) where: Base-Base interactions energy: -229.084 where: short stacking energy: -106.254 Base-Backbone interact. energy: 0.260 local terms energy: -122.340301 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -32.120 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -13.982 tors. eta vs tors. theta energy: -20.088 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: 10, replica: 10 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -315.053100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.053100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.520490 (E_RNA) where: Base-Base interactions energy: -188.457 where: short stacking energy: -86.676 Base-Backbone interact. energy: -0.253 local terms energy: -126.809835 where: bonds (distance) C4'-P energy: -31.383 bonds (distance) P-C4' energy: -32.133 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -8.299 tors. eta vs tors. theta energy: -21.862 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: 1, replica: 4 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -540.832778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.832778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.102396 (E_RNA) where: Base-Base interactions energy: -367.787 where: short stacking energy: -162.069 Base-Backbone interact. energy: -0.108 local terms energy: -173.206453 where: bonds (distance) C4'-P energy: -31.089 bonds (distance) P-C4' energy: -36.788 flat angles C4'-P-C4' energy: -37.335 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -47.592 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: 2, replica: 6 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -547.893190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.893190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.198483 (E_RNA) where: Base-Base interactions energy: -370.909 where: short stacking energy: -155.939 Base-Backbone interact. energy: -0.421 local terms energy: -176.868980 where: bonds (distance) C4'-P energy: -29.484 bonds (distance) P-C4' energy: -37.398 flat angles C4'-P-C4' energy: -38.280 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -48.956 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: 8 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -519.474637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.474637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.682521 (E_RNA) where: Base-Base interactions energy: -349.372 where: short stacking energy: -153.084 Base-Backbone interact. energy: -0.480 local terms energy: -169.830840 where: bonds (distance) C4'-P energy: -31.916 bonds (distance) P-C4' energy: -34.248 flat angles C4'-P-C4' energy: -39.015 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -40.486 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -451.437828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.437828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.833780 (E_RNA) where: Base-Base interactions energy: -311.724 where: short stacking energy: -142.929 Base-Backbone interact. energy: -0.708 local terms energy: -139.401660 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -29.564 flat angles C4'-P-C4' energy: -33.367 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -33.428 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -400.047900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.047900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.254946 (E_RNA) where: Base-Base interactions energy: -270.592 where: short stacking energy: -129.618 Base-Backbone interact. energy: -0.065 local terms energy: -129.598232 where: bonds (distance) C4'-P energy: -31.644 bonds (distance) P-C4' energy: -23.174 flat angles C4'-P-C4' energy: -25.144 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -27.016 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: 6, replica: 9 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -367.221605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.221605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.398173 (E_RNA) where: Base-Base interactions energy: -228.341 where: short stacking energy: -104.187 Base-Backbone interact. energy: -0.843 local terms energy: -138.213959 where: bonds (distance) C4'-P energy: -31.461 bonds (distance) P-C4' energy: -35.490 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -15.472 tors. eta vs tors. theta energy: -28.648 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: 7, replica: 3 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -363.832242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.832242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.168676 (E_RNA) where: Base-Base interactions energy: -221.624 where: short stacking energy: -114.790 Base-Backbone interact. energy: -0.202 local terms energy: -142.343258 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -33.313 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -28.415 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: 7 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -356.684513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.684513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.790182 (E_RNA) where: Base-Base interactions energy: -230.524 where: short stacking energy: -121.060 Base-Backbone interact. energy: -0.414 local terms energy: -125.851742 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -19.406 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -31.107 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: 9, replica: 5 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -330.959753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.959753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.417612 (E_RNA) where: Base-Base interactions energy: -207.356 where: short stacking energy: -105.420 Base-Backbone interact. energy: -0.007 local terms energy: -124.054793 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -31.635 flat angles C4'-P-C4' energy: -21.827 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: -18.783 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -343.141279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.141279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.207920 (E_RNA) where: Base-Base interactions energy: -212.867 where: short stacking energy: -95.315 Base-Backbone interact. energy: 0.476 local terms energy: -130.817072 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -27.653 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -542.532368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.532368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.669295 (E_RNA) where: Base-Base interactions energy: -372.981 where: short stacking energy: -170.104 Base-Backbone interact. energy: -0.302 local terms energy: -169.386260 where: bonds (distance) C4'-P energy: -30.391 bonds (distance) P-C4' energy: -35.915 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -45.682 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -539.115778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.115778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.220789 (E_RNA) where: Base-Base interactions energy: -369.043 where: short stacking energy: -156.506 Base-Backbone interact. energy: -0.008 local terms energy: -170.169756 where: bonds (distance) C4'-P energy: -33.210 bonds (distance) P-C4' energy: -30.459 flat angles C4'-P-C4' energy: -36.758 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -45.807 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: 8 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -511.534571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.534571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.556440 (E_RNA) where: Base-Base interactions energy: -345.044 where: short stacking energy: -137.632 Base-Backbone interact. energy: -1.033 local terms energy: -165.480031 where: bonds (distance) C4'-P energy: -30.384 bonds (distance) P-C4' energy: -38.329 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -40.852 Dist. restrs. and SS energy: 0.022 (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: 2 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -446.843207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.843207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.878804 (E_RNA) where: Base-Base interactions energy: -288.657 where: short stacking energy: -129.611 Base-Backbone interact. energy: 0.194 local terms energy: -158.415102 where: bonds (distance) C4'-P energy: -36.110 bonds (distance) P-C4' energy: -32.612 flat angles C4'-P-C4' energy: -34.975 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -31.834 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -394.523868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.523868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.754612 (E_RNA) where: Base-Base interactions energy: -247.772 where: short stacking energy: -131.784 Base-Backbone interact. energy: -0.191 local terms energy: -146.791996 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -28.799 flat angles C4'-P-C4' energy: -33.915 flat angles P-C4'-P energy: -25.937 tors. eta vs tors. theta energy: -29.467 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -374.069037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.069037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.006060 (E_RNA) where: Base-Base interactions energy: -230.007 where: short stacking energy: -98.667 Base-Backbone interact. energy: -0.299 local terms energy: -144.699389 where: bonds (distance) C4'-P energy: -33.984 bonds (distance) P-C4' energy: -29.427 flat angles C4'-P-C4' energy: -35.277 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -28.957 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: 7, replica: 7 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -369.896454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.896454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.046121 (E_RNA) where: Base-Base interactions energy: -230.719 where: short stacking energy: -115.279 Base-Backbone interact. energy: -0.345 local terms energy: -138.981811 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -37.375 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -22.244 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -362.334243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.334243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.350331 (E_RNA) where: Base-Base interactions energy: -223.911 where: short stacking energy: -105.750 Base-Backbone interact. energy: -0.747 local terms energy: -137.692424 where: bonds (distance) C4'-P energy: -26.055 bonds (distance) P-C4' energy: -29.222 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -26.415 tors. eta vs tors. theta energy: -23.601 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -340.074084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.074084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.299949 (E_RNA) where: Base-Base interactions energy: -215.043 where: short stacking energy: -98.817 Base-Backbone interact. energy: 0.133 local terms energy: -125.390022 where: bonds (distance) C4'-P energy: -33.954 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -33.398 flat angles P-C4'-P energy: -8.791 tors. eta vs tors. theta energy: -22.457 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: 10, replica: 5 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -319.874219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.874219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.397086 (E_RNA) where: Base-Base interactions energy: -217.141 where: short stacking energy: -103.407 Base-Backbone interact. energy: -1.051 local terms energy: -102.205130 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -20.924 flat angles P-C4'-P energy: -14.176 tors. eta vs tors. theta energy: -20.834 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: 1, replica: 6 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -551.949333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.949333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.168331 (E_RNA) where: Base-Base interactions energy: -376.255 where: short stacking energy: -157.967 Base-Backbone interact. energy: -0.937 local terms energy: -174.976805 where: bonds (distance) C4'-P energy: -33.319 bonds (distance) P-C4' energy: -33.909 flat angles C4'-P-C4' energy: -39.093 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -44.424 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -506.477567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.477567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.709163 (E_RNA) where: Base-Base interactions energy: -340.354 where: short stacking energy: -154.389 Base-Backbone interact. energy: -0.412 local terms energy: -165.942636 where: bonds (distance) C4'-P energy: -34.854 bonds (distance) P-C4' energy: -29.359 flat angles C4'-P-C4' energy: -38.915 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -40.896 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -524.890642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.890642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.109950 (E_RNA) where: Base-Base interactions energy: -353.459 where: short stacking energy: -156.152 Base-Backbone interact. energy: -0.139 local terms energy: -171.512085 where: bonds (distance) C4'-P energy: -32.781 bonds (distance) P-C4' energy: -29.964 flat angles C4'-P-C4' energy: -36.305 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -51.517 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: 9 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -427.002934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.002934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.175922 (E_RNA) where: Base-Base interactions energy: -274.684 where: short stacking energy: -140.131 Base-Backbone interact. energy: -0.726 local terms energy: -151.765318 where: bonds (distance) C4'-P energy: -26.266 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -24.778 tors. eta vs tors. theta energy: -39.376 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -389.964948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.964948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.054104 (E_RNA) where: Base-Base interactions energy: -245.386 where: short stacking energy: -118.687 Base-Backbone interact. energy: -0.644 local terms energy: -144.023515 where: bonds (distance) C4'-P energy: -31.800 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -30.581 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -378.054885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.054885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.146581 (E_RNA) where: Base-Base interactions energy: -225.948 where: short stacking energy: -109.212 Base-Backbone interact. energy: -1.114 local terms energy: -151.084437 where: bonds (distance) C4'-P energy: -35.039 bonds (distance) P-C4' energy: -33.474 flat angles C4'-P-C4' energy: -34.802 flat angles P-C4'-P energy: -16.405 tors. eta vs tors. theta energy: -31.364 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: 7, replica: 7 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -366.329811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.329811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.720864 (E_RNA) where: Base-Base interactions energy: -234.285 where: short stacking energy: -109.071 Base-Backbone interact. energy: 0.313 local terms energy: -132.748731 where: bonds (distance) C4'-P energy: -27.867 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -34.612 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -19.926 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: 3 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -345.203404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.203404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.203404 (E_RNA) where: Base-Base interactions energy: -215.440 where: short stacking energy: -92.437 Base-Backbone interact. energy: -0.802 local terms energy: -128.961274 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -33.429 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: -17.882 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: 9, replica: 10 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -338.038234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.038234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.299317 (E_RNA) where: Base-Base interactions energy: -210.385 where: short stacking energy: -104.634 Base-Backbone interact. energy: -0.176 local terms energy: -127.738346 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -34.295 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -13.091 tors. eta vs tors. theta energy: -24.959 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: 10, replica: 5 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -328.004535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.004535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.132703 (E_RNA) where: Base-Base interactions energy: -212.403 where: short stacking energy: -111.183 Base-Backbone interact. energy: -0.445 local terms energy: -115.285115 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -26.734 flat angles P-C4'-P energy: -13.454 tors. eta vs tors. theta energy: -24.764 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: 1, replica: 6 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -569.673389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.673389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.753414 (E_RNA) where: Base-Base interactions energy: -387.943 where: short stacking energy: -175.561 Base-Backbone interact. energy: -0.029 local terms energy: -181.781441 where: bonds (distance) C4'-P energy: -35.007 bonds (distance) P-C4' energy: -36.910 flat angles C4'-P-C4' energy: -34.596 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -52.087 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: 2, replica: 8 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -535.891811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.891811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.023924 (E_RNA) where: Base-Base interactions energy: -357.753 where: short stacking energy: -172.877 Base-Backbone interact. energy: -0.639 local terms energy: -177.632677 where: bonds (distance) C4'-P energy: -35.356 bonds (distance) P-C4' energy: -32.181 flat angles C4'-P-C4' energy: -36.386 flat angles P-C4'-P energy: -25.408 tors. eta vs tors. theta energy: -48.302 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: 4 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -527.819733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.819733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.868256 (E_RNA) where: Base-Base interactions energy: -360.505 where: short stacking energy: -155.095 Base-Backbone interact. energy: 0.866 local terms energy: -168.229444 where: bonds (distance) C4'-P energy: -28.819 bonds (distance) P-C4' energy: -31.397 flat angles C4'-P-C4' energy: -33.849 flat angles P-C4'-P energy: -28.663 tors. eta vs tors. theta energy: -45.501 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: 4, replica: 9 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -416.507155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.507155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.660302 (E_RNA) where: Base-Base interactions energy: -257.934 where: short stacking energy: -124.057 Base-Backbone interact. energy: -0.140 local terms energy: -158.586123 where: bonds (distance) C4'-P energy: -34.111 bonds (distance) P-C4' energy: -37.543 flat angles C4'-P-C4' energy: -37.221 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -32.447 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -428.244190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.244190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.347967 (E_RNA) where: Base-Base interactions energy: -270.061 where: short stacking energy: -143.524 Base-Backbone interact. energy: -0.223 local terms energy: -158.063729 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -32.249 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -26.306 tors. eta vs tors. theta energy: -42.097 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: 6, replica: 1 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -368.325713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.325713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.734598 (E_RNA) where: Base-Base interactions energy: -228.532 where: short stacking energy: -113.827 Base-Backbone interact. energy: 0.383 local terms energy: -140.585756 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -35.671 flat angles C4'-P-C4' energy: -35.822 flat angles P-C4'-P energy: -16.397 tors. eta vs tors. theta energy: -25.369 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -355.417177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.417177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.886325 (E_RNA) where: Base-Base interactions energy: -215.573 where: short stacking energy: -102.169 Base-Backbone interact. energy: -0.110 local terms energy: -140.203437 where: bonds (distance) C4'-P energy: -34.341 bonds (distance) P-C4' energy: -32.630 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -21.685 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: 8, replica: 7 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -347.318924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.318924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.534311 (E_RNA) where: Base-Base interactions energy: -208.450 where: short stacking energy: -98.791 Base-Backbone interact. energy: -1.106 local terms energy: -137.978164 where: bonds (distance) C4'-P energy: -26.986 bonds (distance) P-C4' energy: -38.113 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -21.670 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: 9, replica: 5 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -333.109819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.109819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.400854 (E_RNA) where: Base-Base interactions energy: -221.761 where: short stacking energy: -94.554 Base-Backbone interact. energy: -0.305 local terms energy: -111.334371 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -23.355 flat angles P-C4'-P energy: -12.469 tors. eta vs tors. theta energy: -22.453 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: 10, replica: 10 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -333.684441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.684441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.862208 (E_RNA) where: Base-Base interactions energy: -196.142 where: short stacking energy: -96.869 Base-Backbone interact. energy: 2.309 local terms energy: -141.029187 where: bonds (distance) C4'-P energy: -23.844 bonds (distance) P-C4' energy: -31.841 flat angles C4'-P-C4' energy: -35.781 flat angles P-C4'-P energy: -18.516 tors. eta vs tors. theta energy: -31.048 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -561.423183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.423183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.622238 (E_RNA) where: Base-Base interactions energy: -377.295 where: short stacking energy: -164.702 Base-Backbone interact. energy: -0.089 local terms energy: -184.238020 where: bonds (distance) C4'-P energy: -33.501 bonds (distance) P-C4' energy: -35.618 flat angles C4'-P-C4' energy: -38.254 flat angles P-C4'-P energy: -27.274 tors. eta vs tors. theta energy: -49.591 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: 4 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -551.680110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.680110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.473597 (E_RNA) where: Base-Base interactions energy: -360.053 where: short stacking energy: -154.644 Base-Backbone interact. energy: -0.425 local terms energy: -191.995965 where: bonds (distance) C4'-P energy: -40.580 bonds (distance) P-C4' energy: -35.902 flat angles C4'-P-C4' energy: -40.657 flat angles P-C4'-P energy: -29.554 tors. eta vs tors. theta energy: -45.303 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: 3, replica: 8 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -495.147464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.147464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.355116 (E_RNA) where: Base-Base interactions energy: -322.392 where: short stacking energy: -149.458 Base-Backbone interact. energy: -0.116 local terms energy: -172.846634 where: bonds (distance) C4'-P energy: -32.512 bonds (distance) P-C4' energy: -36.274 flat angles C4'-P-C4' energy: -35.744 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: -42.672 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -417.587376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.587376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.705388 (E_RNA) where: Base-Base interactions energy: -269.795 where: short stacking energy: -125.749 Base-Backbone interact. energy: -0.124 local terms energy: -147.786669 where: bonds (distance) C4'-P energy: -30.910 bonds (distance) P-C4' energy: -33.119 flat angles C4'-P-C4' energy: -25.594 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -32.864 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -402.964105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.964105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.478171 (E_RNA) where: Base-Base interactions energy: -261.869 where: short stacking energy: -124.535 Base-Backbone interact. energy: -0.077 local terms energy: -141.531920 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -33.414 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -16.569 tors. eta vs tors. theta energy: -36.339 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -378.702691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.702691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.772922 (E_RNA) where: Base-Base interactions energy: -249.157 where: short stacking energy: -127.637 Base-Backbone interact. energy: 1.290 local terms energy: -130.906354 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -34.201 flat angles P-C4'-P energy: -16.814 tors. eta vs tors. theta energy: -25.259 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: 7, replica: 3 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -374.159308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.159308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.411160 (E_RNA) where: Base-Base interactions energy: -235.278 where: short stacking energy: -106.461 Base-Backbone interact. energy: -0.511 local terms energy: -138.621954 where: bonds (distance) C4'-P energy: -27.314 bonds (distance) P-C4' energy: -31.980 flat angles C4'-P-C4' energy: -37.464 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -22.303 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -339.499175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.499175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.621384 (E_RNA) where: Base-Base interactions energy: -215.719 where: short stacking energy: -92.024 Base-Backbone interact. energy: -0.878 local terms energy: -123.024331 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -14.251 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -338.328499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.328499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.805076 (E_RNA) where: Base-Base interactions energy: -224.883 where: short stacking energy: -101.412 Base-Backbone interact. energy: -0.356 local terms energy: -113.566068 where: bonds (distance) C4'-P energy: -28.034 bonds (distance) P-C4' energy: -29.676 flat angles C4'-P-C4' energy: -22.425 flat angles P-C4'-P energy: -14.506 tors. eta vs tors. theta energy: -18.925 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -338.190419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.190419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.250475 (E_RNA) where: Base-Base interactions energy: -201.070 where: short stacking energy: -98.659 Base-Backbone interact. energy: -0.074 local terms energy: -137.106630 where: bonds (distance) C4'-P energy: -31.980 bonds (distance) P-C4' energy: -28.804 flat angles C4'-P-C4' energy: -25.708 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -27.447 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: 1, replica: 6 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -558.005609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.005609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.066608 (E_RNA) where: Base-Base interactions energy: -369.507 where: short stacking energy: -162.568 Base-Backbone interact. energy: 0.040 local terms energy: -188.599306 where: bonds (distance) C4'-P energy: -36.241 bonds (distance) P-C4' energy: -34.854 flat angles C4'-P-C4' energy: -41.625 flat angles P-C4'-P energy: -26.306 tors. eta vs tors. theta energy: -49.573 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -549.394090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.394090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.395219 (E_RNA) where: Base-Base interactions energy: -373.004 where: short stacking energy: -156.207 Base-Backbone interact. energy: -0.541 local terms energy: -175.850329 where: bonds (distance) C4'-P energy: -34.873 bonds (distance) P-C4' energy: -33.941 flat angles C4'-P-C4' energy: -35.956 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -50.487 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -484.892066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.892066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.158634 (E_RNA) where: Base-Base interactions energy: -324.321 where: short stacking energy: -144.163 Base-Backbone interact. energy: -0.202 local terms energy: -160.635602 where: bonds (distance) C4'-P energy: -29.798 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -35.539 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -43.225 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -416.862748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.862748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.865892 (E_RNA) where: Base-Base interactions energy: -269.832 where: short stacking energy: -123.281 Base-Backbone interact. energy: 0.855 local terms energy: -147.888187 where: bonds (distance) C4'-P energy: -31.585 bonds (distance) P-C4' energy: -33.211 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -29.359 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -411.817409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.817409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.107785 (E_RNA) where: Base-Base interactions energy: -247.543 where: short stacking energy: -127.695 Base-Backbone interact. energy: -0.493 local terms energy: -164.072327 where: bonds (distance) C4'-P energy: -30.291 bonds (distance) P-C4' energy: -38.032 flat angles C4'-P-C4' energy: -35.538 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -37.587 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -410.948135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.948135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.964731 (E_RNA) where: Base-Base interactions energy: -254.345 where: short stacking energy: -131.408 Base-Backbone interact. energy: -0.133 local terms energy: -156.486329 where: bonds (distance) C4'-P energy: -31.722 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -37.403 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -35.058 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -361.626110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.626110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.750622 (E_RNA) where: Base-Base interactions energy: -234.430 where: short stacking energy: -116.676 Base-Backbone interact. energy: 0.445 local terms energy: -127.765215 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -20.945 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: 5 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -358.909161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.909161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.238628 (E_RNA) where: Base-Base interactions energy: -218.390 where: short stacking energy: -91.853 Base-Backbone interact. energy: 1.516 local terms energy: -142.364803 where: bonds (distance) C4'-P energy: -27.085 bonds (distance) P-C4' energy: -34.769 flat angles C4'-P-C4' energy: -35.168 flat angles P-C4'-P energy: -26.961 tors. eta vs tors. theta energy: -18.381 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -329.182074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.182074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.371898 (E_RNA) where: Base-Base interactions energy: -208.807 where: short stacking energy: -103.075 Base-Backbone interact. energy: 1.640 local terms energy: -122.204462 where: bonds (distance) C4'-P energy: -32.075 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: -20.116 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: 10, replica: 7 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -324.303377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.303377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.500886 (E_RNA) where: Base-Base interactions energy: -201.738 where: short stacking energy: -93.600 Base-Backbone interact. energy: -0.031 local terms energy: -122.732042 where: bonds (distance) C4'-P energy: -30.091 bonds (distance) P-C4' energy: -28.964 flat angles C4'-P-C4' energy: -34.277 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -11.055 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: 1, replica: 6 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -561.929094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.929094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.171690 (E_RNA) where: Base-Base interactions energy: -372.809 where: short stacking energy: -172.080 Base-Backbone interact. energy: -0.863 local terms energy: -188.499722 where: bonds (distance) C4'-P energy: -35.343 bonds (distance) P-C4' energy: -34.541 flat angles C4'-P-C4' energy: -38.245 flat angles P-C4'-P energy: -27.922 tors. eta vs tors. theta energy: -52.447 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -546.362976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.362976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.403176 (E_RNA) where: Base-Base interactions energy: -380.455 where: short stacking energy: -162.030 Base-Backbone interact. energy: -0.647 local terms energy: -165.301612 where: bonds (distance) C4'-P energy: -31.829 bonds (distance) P-C4' energy: -34.745 flat angles C4'-P-C4' energy: -35.325 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: -45.882 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: 161 Temperature: 1.000000 Total energy: -469.531092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.531092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.656250 (E_RNA) where: Base-Base interactions energy: -310.394 where: short stacking energy: -142.543 Base-Backbone interact. energy: -0.338 local terms energy: -158.924199 where: bonds (distance) C4'-P energy: -27.864 bonds (distance) P-C4' energy: -34.134 flat angles C4'-P-C4' energy: -35.301 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -40.655 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -404.156006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.156006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.233767 (E_RNA) where: Base-Base interactions energy: -255.024 where: short stacking energy: -130.688 Base-Backbone interact. energy: -0.730 local terms energy: -148.480661 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -35.113 flat angles C4'-P-C4' energy: -36.151 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: -34.810 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -415.868909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.868909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.909949 (E_RNA) where: Base-Base interactions energy: -273.700 where: short stacking energy: -122.130 Base-Backbone interact. energy: -0.540 local terms energy: -141.669049 where: bonds (distance) C4'-P energy: -25.654 bonds (distance) P-C4' energy: -36.563 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -24.857 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -370.154671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.154671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.743356 (E_RNA) where: Base-Base interactions energy: -236.721 where: short stacking energy: -121.691 Base-Backbone interact. energy: 1.606 local terms energy: -135.628008 where: bonds (distance) C4'-P energy: -29.935 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -35.369 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -20.739 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: 161 Temperature: 1.200000 Total energy: -369.929591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.929591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.295592 (E_RNA) where: Base-Base interactions energy: -232.902 where: short stacking energy: -101.078 Base-Backbone interact. energy: 0.155 local terms energy: -137.548498 where: bonds (distance) C4'-P energy: -27.827 bonds (distance) P-C4' energy: -28.495 flat angles C4'-P-C4' energy: -33.850 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -24.656 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -356.296957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.296957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.859127 (E_RNA) where: Base-Base interactions energy: -230.695 where: short stacking energy: -112.591 Base-Backbone interact. energy: 1.276 local terms energy: -127.440689 where: bonds (distance) C4'-P energy: -35.932 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -23.126 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -22.236 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -345.519519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.519519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.782875 (E_RNA) where: Base-Base interactions energy: -214.202 where: short stacking energy: -102.230 Base-Backbone interact. energy: 0.127 local terms energy: -131.707877 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -36.376 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -22.499 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: 10, replica: 7 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -321.589378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.589378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.918449 (E_RNA) where: Base-Base interactions energy: -196.861 where: short stacking energy: -84.412 Base-Backbone interact. energy: 0.938 local terms energy: -125.995207 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -35.346 flat angles C4'-P-C4' energy: -22.585 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: -21.128 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: 1, replica: 4 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -562.212833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.212833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.483964 (E_RNA) where: Base-Base interactions energy: -379.148 where: short stacking energy: -167.187 Base-Backbone interact. energy: -0.701 local terms energy: -182.635454 where: bonds (distance) C4'-P energy: -37.736 bonds (distance) P-C4' energy: -34.778 flat angles C4'-P-C4' energy: -38.794 flat angles P-C4'-P energy: -26.672 tors. eta vs tors. theta energy: -44.655 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: 6 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -537.336493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.336493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.337965 (E_RNA) where: Base-Base interactions energy: -362.397 where: short stacking energy: -158.001 Base-Backbone interact. energy: 1.308 local terms energy: -176.249190 where: bonds (distance) C4'-P energy: -36.122 bonds (distance) P-C4' energy: -31.806 flat angles C4'-P-C4' energy: -35.537 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -51.392 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -484.230849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.230849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.311421 (E_RNA) where: Base-Base interactions energy: -327.083 where: short stacking energy: -142.230 Base-Backbone interact. energy: -0.125 local terms energy: -157.103525 where: bonds (distance) C4'-P energy: -31.639 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -40.845 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -414.230008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.230008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.362405 (E_RNA) where: Base-Base interactions energy: -257.373 where: short stacking energy: -117.511 Base-Backbone interact. energy: -0.486 local terms energy: -156.503562 where: bonds (distance) C4'-P energy: -37.793 bonds (distance) P-C4' energy: -32.703 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -31.076 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -407.094676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.094676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.111641 (E_RNA) where: Base-Base interactions energy: -265.861 where: short stacking energy: -113.129 Base-Backbone interact. energy: -0.974 local terms energy: -140.276581 where: bonds (distance) C4'-P energy: -37.791 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -25.328 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -379.616477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.616477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.621750 (E_RNA) where: Base-Base interactions energy: -235.603 where: short stacking energy: -119.064 Base-Backbone interact. energy: -0.310 local terms energy: -143.708309 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -34.202 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -19.883 tors. eta vs tors. theta energy: -29.909 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -370.782588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.782588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.209463 (E_RNA) where: Base-Base interactions energy: -225.535 where: short stacking energy: -99.855 Base-Backbone interact. energy: -0.455 local terms energy: -145.218983 where: bonds (distance) C4'-P energy: -34.806 bonds (distance) P-C4' energy: -34.138 flat angles C4'-P-C4' energy: -25.015 flat angles P-C4'-P energy: -26.837 tors. eta vs tors. theta energy: -24.423 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: 3 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -347.411914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.411914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.645146 (E_RNA) where: Base-Base interactions energy: -222.414 where: short stacking energy: -107.089 Base-Backbone interact. energy: -0.687 local terms energy: -124.543833 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -29.629 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -16.136 tors. eta vs tors. theta energy: -23.353 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: 9, replica: 7 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -342.486836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.486836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.818280 (E_RNA) where: Base-Base interactions energy: -217.284 where: short stacking energy: -102.465 Base-Backbone interact. energy: -0.069 local terms energy: -125.465646 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -32.380 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -12.568 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -317.768729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.768729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.529119 (E_RNA) where: Base-Base interactions energy: -192.105 where: short stacking energy: -86.506 Base-Backbone interact. energy: -0.258 local terms energy: -126.165801 where: bonds (distance) C4'-P energy: -21.214 bonds (distance) P-C4' energy: -27.874 flat angles C4'-P-C4' energy: -35.712 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -19.184 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: 1, replica: 4 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -561.567820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.567820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.602334 (E_RNA) where: Base-Base interactions energy: -375.437 where: short stacking energy: -174.350 Base-Backbone interact. energy: -1.190 local terms energy: -184.975323 where: bonds (distance) C4'-P energy: -35.335 bonds (distance) P-C4' energy: -31.019 flat angles C4'-P-C4' energy: -40.716 flat angles P-C4'-P energy: -25.568 tors. eta vs tors. theta energy: -52.337 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -536.845083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.845083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.026888 (E_RNA) where: Base-Base interactions energy: -367.602 where: short stacking energy: -168.805 Base-Backbone interact. energy: 1.324 local terms energy: -170.749036 where: bonds (distance) C4'-P energy: -31.224 bonds (distance) P-C4' energy: -32.396 flat angles C4'-P-C4' energy: -36.798 flat angles P-C4'-P energy: -26.987 tors. eta vs tors. theta energy: -43.344 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: 8 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -491.890482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.890482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.922471 (E_RNA) where: Base-Base interactions energy: -329.756 where: short stacking energy: -150.722 Base-Backbone interact. energy: 1.394 local terms energy: -163.560588 where: bonds (distance) C4'-P energy: -35.350 bonds (distance) P-C4' energy: -35.778 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -38.010 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -424.127607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.127607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.262528 (E_RNA) where: Base-Base interactions energy: -276.892 where: short stacking energy: -137.998 Base-Backbone interact. energy: -0.320 local terms energy: -147.050637 where: bonds (distance) C4'-P energy: -27.111 bonds (distance) P-C4' energy: -31.078 flat angles C4'-P-C4' energy: -35.468 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -34.059 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: 9 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -379.322152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.322152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.480206 (E_RNA) where: Base-Base interactions energy: -248.889 where: short stacking energy: -113.049 Base-Backbone interact. energy: -0.653 local terms energy: -129.938272 where: bonds (distance) C4'-P energy: -31.254 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -17.104 tors. eta vs tors. theta energy: -26.264 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: 6, replica: 10 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -374.219010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.219010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.351379 (E_RNA) where: Base-Base interactions energy: -243.343 where: short stacking energy: -124.410 Base-Backbone interact. energy: 2.235 local terms energy: -133.243449 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -21.471 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -27.533 tors. eta vs tors. theta energy: -25.801 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -350.667799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.667799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.773213 (E_RNA) where: Base-Base interactions energy: -210.347 where: short stacking energy: -100.952 Base-Backbone interact. energy: 1.519 local terms energy: -141.944787 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -36.801 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -27.596 tors. eta vs tors. theta energy: -20.719 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: 8, replica: 7 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -356.266057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.266057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.056764 (E_RNA) where: Base-Base interactions energy: -222.005 where: short stacking energy: -111.858 Base-Backbone interact. energy: 1.114 local terms energy: -136.165269 where: bonds (distance) C4'-P energy: -33.641 bonds (distance) P-C4' energy: -35.568 flat angles C4'-P-C4' energy: -20.858 flat angles P-C4'-P energy: -13.825 tors. eta vs tors. theta energy: -32.273 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -340.381526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.381526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.577232 (E_RNA) where: Base-Base interactions energy: -201.092 where: short stacking energy: -82.755 Base-Backbone interact. energy: -0.939 local terms energy: -138.545979 where: bonds (distance) C4'-P energy: -25.289 bonds (distance) P-C4' energy: -35.351 flat angles C4'-P-C4' energy: -37.223 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -18.627 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: 10, replica: 5 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -322.475292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.475292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.971094 (E_RNA) where: Base-Base interactions energy: -201.946 where: short stacking energy: -87.716 Base-Backbone interact. energy: -0.805 local terms energy: -120.219880 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -11.318 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: 1, replica: 6 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -548.496289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.496289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.497001 (E_RNA) where: Base-Base interactions energy: -364.385 where: short stacking energy: -163.950 Base-Backbone interact. energy: 0.274 local terms energy: -184.386380 where: bonds (distance) C4'-P energy: -31.735 bonds (distance) P-C4' energy: -36.045 flat angles C4'-P-C4' energy: -40.382 flat angles P-C4'-P energy: -26.817 tors. eta vs tors. theta energy: -49.407 Dist. restrs. and SS energy: 0.001 (S_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: 164 Temperature: 0.950000 Total energy: -561.923296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.923296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.031789 (E_RNA) where: Base-Base interactions energy: -383.550 where: short stacking energy: -165.945 Base-Backbone interact. energy: -0.220 local terms energy: -178.260971 where: bonds (distance) C4'-P energy: -30.843 bonds (distance) P-C4' energy: -32.513 flat angles C4'-P-C4' energy: -38.118 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -51.156 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -495.546410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.546410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.597825 (E_RNA) where: Base-Base interactions energy: -316.501 where: short stacking energy: -133.757 Base-Backbone interact. energy: -0.128 local terms energy: -178.968985 where: bonds (distance) C4'-P energy: -33.886 bonds (distance) P-C4' energy: -39.622 flat angles C4'-P-C4' energy: -39.980 flat angles P-C4'-P energy: -27.674 tors. eta vs tors. theta energy: -37.808 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -408.345073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.345073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.600866 (E_RNA) where: Base-Base interactions energy: -261.948 where: short stacking energy: -135.113 Base-Backbone interact. energy: -0.168 local terms energy: -146.485290 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -32.229 flat angles C4'-P-C4' energy: -35.616 flat angles P-C4'-P energy: -25.761 tors. eta vs tors. theta energy: -29.489 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -414.225521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.225521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.776452 (E_RNA) where: Base-Base interactions energy: -253.078 where: short stacking energy: -134.791 Base-Backbone interact. energy: -0.236 local terms energy: -161.462245 where: bonds (distance) C4'-P energy: -31.520 bonds (distance) P-C4' energy: -31.168 flat angles C4'-P-C4' energy: -40.576 flat angles P-C4'-P energy: -18.156 tors. eta vs tors. theta energy: -40.044 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -386.398633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.398633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.796001 (E_RNA) where: Base-Base interactions energy: -251.262 where: short stacking energy: -119.096 Base-Backbone interact. energy: 0.111 local terms energy: -135.645263 where: bonds (distance) C4'-P energy: -31.926 bonds (distance) P-C4' energy: -28.975 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -16.500 tors. eta vs tors. theta energy: -28.497 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: 7 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -357.938746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.938746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.202106 (E_RNA) where: Base-Base interactions energy: -222.348 where: short stacking energy: -111.992 Base-Backbone interact. energy: -0.382 local terms energy: -135.472914 where: bonds (distance) C4'-P energy: -30.944 bonds (distance) P-C4' energy: -34.657 flat angles C4'-P-C4' energy: -23.318 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -28.301 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: 8, replica: 1 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -355.451128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.451128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.765470 (E_RNA) where: Base-Base interactions energy: -215.816 where: short stacking energy: -98.988 Base-Backbone interact. energy: -1.156 local terms energy: -138.792795 where: bonds (distance) C4'-P energy: -22.804 bonds (distance) P-C4' energy: -37.287 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -22.561 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: 9, replica: 5 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -336.057783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.057783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.456177 (E_RNA) where: Base-Base interactions energy: -216.546 where: short stacking energy: -105.128 Base-Backbone interact. energy: 0.064 local terms energy: -119.973418 where: bonds (distance) C4'-P energy: -23.795 bonds (distance) P-C4' energy: -28.520 flat angles C4'-P-C4' energy: -25.850 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -20.306 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -332.320893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.320893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.779803 (E_RNA) where: Base-Base interactions energy: -209.291 where: short stacking energy: -90.517 Base-Backbone interact. energy: 0.417 local terms energy: -123.905844 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -31.852 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -18.018 tors. eta vs tors. theta energy: -22.575 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: 1, replica: 6 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -546.813603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.813603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.004434 (E_RNA) where: Base-Base interactions energy: -365.091 where: short stacking energy: -155.455 Base-Backbone interact. energy: -0.112 local terms energy: -181.801060 where: bonds (distance) C4'-P energy: -36.304 bonds (distance) P-C4' energy: -35.291 flat angles C4'-P-C4' energy: -36.393 flat angles P-C4'-P energy: -26.192 tors. eta vs tors. theta energy: -47.621 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -557.977203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.977203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.226333 (E_RNA) where: Base-Base interactions energy: -391.161 where: short stacking energy: -171.160 Base-Backbone interact. energy: -0.602 local terms energy: -166.463739 where: bonds (distance) C4'-P energy: -30.057 bonds (distance) P-C4' energy: -31.980 flat angles C4'-P-C4' energy: -35.124 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -47.358 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -489.119771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.119771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.243763 (E_RNA) where: Base-Base interactions energy: -321.027 where: short stacking energy: -146.356 Base-Backbone interact. energy: -0.095 local terms energy: -168.121624 where: bonds (distance) C4'-P energy: -36.034 bonds (distance) P-C4' energy: -35.864 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -43.016 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -425.772493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.772493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.997627 (E_RNA) where: Base-Base interactions energy: -267.872 where: short stacking energy: -116.645 Base-Backbone interact. energy: 0.056 local terms energy: -158.181658 where: bonds (distance) C4'-P energy: -32.144 bonds (distance) P-C4' energy: -35.616 flat angles C4'-P-C4' energy: -34.760 flat angles P-C4'-P energy: -26.974 tors. eta vs tors. theta energy: -28.687 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: 10 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -373.500947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.500947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.541728 (E_RNA) where: Base-Base interactions energy: -234.107 where: short stacking energy: -111.991 Base-Backbone interact. energy: 1.402 local terms energy: -140.836649 where: bonds (distance) C4'-P energy: -31.844 bonds (distance) P-C4' energy: -34.681 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -23.753 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -374.472181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.472181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.498975 (E_RNA) where: Base-Base interactions energy: -246.538 where: short stacking energy: -117.832 Base-Backbone interact. energy: -1.867 local terms energy: -126.093545 where: bonds (distance) C4'-P energy: -29.121 bonds (distance) P-C4' energy: -20.058 flat angles C4'-P-C4' energy: -28.488 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -28.884 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: 7, replica: 9 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -366.951359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.951359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.187945 (E_RNA) where: Base-Base interactions energy: -236.892 where: short stacking energy: -99.320 Base-Backbone interact. energy: -0.383 local terms energy: -129.913165 where: bonds (distance) C4'-P energy: -33.316 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -16.590 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: 8, replica: 1 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -345.478048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.478048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.158313 (E_RNA) where: Base-Base interactions energy: -215.086 where: short stacking energy: -92.301 Base-Backbone interact. energy: -0.598 local terms energy: -130.474470 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -38.819 flat angles C4'-P-C4' energy: -27.175 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -20.371 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -343.310845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.310845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.675120 (E_RNA) where: Base-Base interactions energy: -210.911 where: short stacking energy: -96.769 Base-Backbone interact. energy: -0.632 local terms energy: -132.131473 where: bonds (distance) C4'-P energy: -32.093 bonds (distance) P-C4' energy: -28.675 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -14.480 tors. eta vs tors. theta energy: -26.828 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: 10, replica: 3 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -314.747752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.747752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.946774 (E_RNA) where: Base-Base interactions energy: -185.635 where: short stacking energy: -82.071 Base-Backbone interact. energy: -0.262 local terms energy: -129.050115 where: bonds (distance) C4'-P energy: -31.964 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -25.278 tors. eta vs tors. theta energy: -15.727 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: 1, replica: 4 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -560.571948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.571948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.773020 (E_RNA) where: Base-Base interactions energy: -382.567 where: short stacking energy: -169.640 Base-Backbone interact. energy: -0.008 local terms energy: -178.197490 where: bonds (distance) C4'-P energy: -28.542 bonds (distance) P-C4' energy: -37.682 flat angles C4'-P-C4' energy: -35.170 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -53.908 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -562.793977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.793977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.874362 (E_RNA) where: Base-Base interactions energy: -375.003 where: short stacking energy: -182.667 Base-Backbone interact. energy: -0.947 local terms energy: -186.924066 where: bonds (distance) C4'-P energy: -37.416 bonds (distance) P-C4' energy: -33.402 flat angles C4'-P-C4' energy: -42.202 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -51.345 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: 8 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -497.344586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.344586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.517173 (E_RNA) where: Base-Base interactions energy: -323.101 where: short stacking energy: -141.544 Base-Backbone interact. energy: 0.507 local terms energy: -174.923409 where: bonds (distance) C4'-P energy: -36.471 bonds (distance) P-C4' energy: -37.140 flat angles C4'-P-C4' energy: -37.365 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -40.876 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -411.890929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.890929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.156384 (E_RNA) where: Base-Base interactions energy: -250.943 where: short stacking energy: -124.866 Base-Backbone interact. energy: 0.232 local terms energy: -161.444768 where: bonds (distance) C4'-P energy: -30.674 bonds (distance) P-C4' energy: -33.160 flat angles C4'-P-C4' energy: -36.919 flat angles P-C4'-P energy: -27.695 tors. eta vs tors. theta energy: -32.997 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: 5, replica: 7 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -389.293757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.293757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.533943 (E_RNA) where: Base-Base interactions energy: -245.186 where: short stacking energy: -118.554 Base-Backbone interact. energy: 0.353 local terms energy: -144.701640 where: bonds (distance) C4'-P energy: -29.852 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -33.438 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -377.869336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.869336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.215255 (E_RNA) where: Base-Base interactions energy: -239.231 where: short stacking energy: -111.424 Base-Backbone interact. energy: -0.285 local terms energy: -138.699625 where: bonds (distance) C4'-P energy: -33.232 bonds (distance) P-C4' energy: -33.275 flat angles C4'-P-C4' energy: -24.110 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -27.150 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: 1 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -356.892302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.892302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.399304 (E_RNA) where: Base-Base interactions energy: -213.699 where: short stacking energy: -99.169 Base-Backbone interact. energy: -0.883 local terms energy: -142.817562 where: bonds (distance) C4'-P energy: -38.112 bonds (distance) P-C4' energy: -30.264 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -18.919 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -340.237095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.237095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.700244 (E_RNA) where: Base-Base interactions energy: -215.189 where: short stacking energy: -97.497 Base-Backbone interact. energy: 1.111 local terms energy: -126.622441 where: bonds (distance) C4'-P energy: -31.854 bonds (distance) P-C4' energy: -33.166 flat angles C4'-P-C4' energy: -27.715 flat angles P-C4'-P energy: -15.108 tors. eta vs tors. theta energy: -18.779 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -348.054274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.054274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.171713 (E_RNA) where: Base-Base interactions energy: -220.986 where: short stacking energy: -94.959 Base-Backbone interact. energy: -0.925 local terms energy: -126.260373 where: bonds (distance) C4'-P energy: -27.230 bonds (distance) P-C4' energy: -32.449 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -15.985 tors. eta vs tors. theta energy: -19.970 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: 10, replica: 5 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -318.664057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.664057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.691078 (E_RNA) where: Base-Base interactions energy: -207.231 where: short stacking energy: -88.996 Base-Backbone interact. energy: -0.296 local terms energy: -111.163727 where: bonds (distance) C4'-P energy: -16.800 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -14.916 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: 1, replica: 4 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -567.596124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.596124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.885935 (E_RNA) where: Base-Base interactions energy: -386.986 where: short stacking energy: -178.162 Base-Backbone interact. energy: -0.256 local terms energy: -180.643850 where: bonds (distance) C4'-P energy: -32.931 bonds (distance) P-C4' energy: -37.398 flat angles C4'-P-C4' energy: -38.772 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: -55.144 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: 6 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -539.561310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.561310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.593232 (E_RNA) where: Base-Base interactions energy: -369.712 where: short stacking energy: -162.594 Base-Backbone interact. energy: 0.232 local terms energy: -170.112360 where: bonds (distance) C4'-P energy: -34.387 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -29.742 tors. eta vs tors. theta energy: -48.534 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -492.365895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.365895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.463979 (E_RNA) where: Base-Base interactions energy: -327.453 where: short stacking energy: -147.800 Base-Backbone interact. energy: -0.081 local terms energy: -164.930052 where: bonds (distance) C4'-P energy: -35.196 bonds (distance) P-C4' energy: -33.997 flat angles C4'-P-C4' energy: -37.061 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -40.087 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: 167 Temperature: 1.050000 Total energy: -392.411326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.411326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.637058 (E_RNA) where: Base-Base interactions energy: -235.868 where: short stacking energy: -121.052 Base-Backbone interact. energy: -0.208 local terms energy: -156.560444 where: bonds (distance) C4'-P energy: -35.281 bonds (distance) P-C4' energy: -34.878 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -32.203 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -400.576158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.576158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.615032 (E_RNA) where: Base-Base interactions energy: -261.312 where: short stacking energy: -126.504 Base-Backbone interact. energy: 2.208 local terms energy: -141.511481 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -31.134 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -32.622 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: 6, replica: 1 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -365.650470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.650470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.684825 (E_RNA) where: Base-Base interactions energy: -224.678 where: short stacking energy: -104.046 Base-Backbone interact. energy: -0.218 local terms energy: -140.789080 where: bonds (distance) C4'-P energy: -34.944 bonds (distance) P-C4' energy: -30.490 flat angles C4'-P-C4' energy: -35.912 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -18.179 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: 7, replica: 10 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -367.642435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.642435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.689546 (E_RNA) where: Base-Base interactions energy: -239.300 where: short stacking energy: -112.188 Base-Backbone interact. energy: -0.161 local terms energy: -128.228420 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -34.760 flat angles C4'-P-C4' energy: -25.560 flat angles P-C4'-P energy: -16.758 tors. eta vs tors. theta energy: -27.469 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: 8, replica: 3 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -350.655718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.655718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.061911 (E_RNA) where: Base-Base interactions energy: -218.014 where: short stacking energy: -103.787 Base-Backbone interact. energy: -0.443 local terms energy: -132.604763 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -23.816 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: 9, replica: 9 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -332.776713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.776713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.209744 (E_RNA) where: Base-Base interactions energy: -209.840 where: short stacking energy: -96.385 Base-Backbone interact. energy: -0.205 local terms energy: -123.165170 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -21.144 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: 167 Temperature: 1.350000 Total energy: -338.953264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.953264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.408745 (E_RNA) where: Base-Base interactions energy: -223.008 where: short stacking energy: -101.740 Base-Backbone interact. energy: -0.789 local terms energy: -115.611988 where: bonds (distance) C4'-P energy: -17.545 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -16.381 tors. eta vs tors. theta energy: -21.409 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -550.852951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.852951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.071175 (E_RNA) where: Base-Base interactions energy: -375.599 where: short stacking energy: -166.943 Base-Backbone interact. energy: -0.004 local terms energy: -175.467865 where: bonds (distance) C4'-P energy: -37.995 bonds (distance) P-C4' energy: -32.744 flat angles C4'-P-C4' energy: -37.631 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -44.739 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -545.691996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.691996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.903057 (E_RNA) where: Base-Base interactions energy: -369.520 where: short stacking energy: -163.992 Base-Backbone interact. energy: -0.115 local terms energy: -176.268083 where: bonds (distance) C4'-P energy: -32.342 bonds (distance) P-C4' energy: -31.111 flat angles C4'-P-C4' energy: -40.746 flat angles P-C4'-P energy: -26.329 tors. eta vs tors. theta energy: -45.740 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: 8 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -490.125246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.125246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.469232 (E_RNA) where: Base-Base interactions energy: -319.804 where: short stacking energy: -145.723 Base-Backbone interact. energy: -0.502 local terms energy: -170.163394 where: bonds (distance) C4'-P energy: -33.316 bonds (distance) P-C4' energy: -34.635 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -26.433 tors. eta vs tors. theta energy: -43.711 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -400.551750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.551750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.662526 (E_RNA) where: Base-Base interactions energy: -243.961 where: short stacking energy: -124.852 Base-Backbone interact. energy: -1.006 local terms energy: -155.696111 where: bonds (distance) C4'-P energy: -33.484 bonds (distance) P-C4' energy: -35.749 flat angles C4'-P-C4' energy: -35.415 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -29.894 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: 2 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -407.365216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.365216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.514231 (E_RNA) where: Base-Base interactions energy: -260.357 where: short stacking energy: -113.023 Base-Backbone interact. energy: -0.487 local terms energy: -146.670817 where: bonds (distance) C4'-P energy: -30.241 bonds (distance) P-C4' energy: -35.779 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -25.765 tors. eta vs tors. theta energy: -26.755 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -364.443320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.443320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.872184 (E_RNA) where: Base-Base interactions energy: -225.228 where: short stacking energy: -111.461 Base-Backbone interact. energy: -0.487 local terms energy: -139.157457 where: bonds (distance) C4'-P energy: -29.825 bonds (distance) P-C4' energy: -33.558 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: -20.513 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: 10 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -364.077983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.077983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.210446 (E_RNA) where: Base-Base interactions energy: -236.202 where: short stacking energy: -118.699 Base-Backbone interact. energy: -0.445 local terms energy: -127.562810 where: bonds (distance) C4'-P energy: -30.543 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -25.675 flat angles P-C4'-P energy: -14.987 tors. eta vs tors. theta energy: -30.821 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: 8, replica: 3 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -358.453123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.453123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.589376 (E_RNA) where: Base-Base interactions energy: -206.182 where: short stacking energy: -100.383 Base-Backbone interact. energy: 0.113 local terms energy: -152.520941 where: bonds (distance) C4'-P energy: -34.158 bonds (distance) P-C4' energy: -38.400 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -26.730 tors. eta vs tors. theta energy: -19.521 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: 9, replica: 5 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -338.161087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.161087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.324730 (E_RNA) where: Base-Base interactions energy: -210.271 where: short stacking energy: -101.880 Base-Backbone interact. energy: 1.131 local terms energy: -129.185079 where: bonds (distance) C4'-P energy: -34.929 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -27.697 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -19.751 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -338.079190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.079190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.130931 (E_RNA) where: Base-Base interactions energy: -200.901 where: short stacking energy: -91.994 Base-Backbone interact. energy: -0.330 local terms energy: -136.899772 where: bonds (distance) C4'-P energy: -31.182 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -32.807 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -23.189 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: 1, replica: 4 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -547.722041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.722041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.067788 (E_RNA) where: Base-Base interactions energy: -360.946 where: short stacking energy: -163.869 Base-Backbone interact. energy: -0.251 local terms energy: -186.870955 where: bonds (distance) C4'-P energy: -36.081 bonds (distance) P-C4' energy: -39.981 flat angles C4'-P-C4' energy: -39.641 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -47.274 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -548.804855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.804855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.001201 (E_RNA) where: Base-Base interactions energy: -373.411 where: short stacking energy: -167.826 Base-Backbone interact. energy: 0.168 local terms energy: -175.758474 where: bonds (distance) C4'-P energy: -32.776 bonds (distance) P-C4' energy: -34.143 flat angles C4'-P-C4' energy: -37.175 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -46.989 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -487.636580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.636580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.768073 (E_RNA) where: Base-Base interactions energy: -328.632 where: short stacking energy: -149.053 Base-Backbone interact. energy: -1.163 local terms energy: -157.973005 where: bonds (distance) C4'-P energy: -28.116 bonds (distance) P-C4' energy: -28.679 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -26.064 tors. eta vs tors. theta energy: -41.867 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: 2 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -452.672466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.672466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.305433 (E_RNA) where: Base-Base interactions energy: -289.703 where: short stacking energy: -129.226 Base-Backbone interact. energy: -0.209 local terms energy: -163.393636 where: bonds (distance) C4'-P energy: -30.507 bonds (distance) P-C4' energy: -35.158 flat angles C4'-P-C4' energy: -33.701 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -41.098 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: 5, replica: 7 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -387.639829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.639829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.770215 (E_RNA) where: Base-Base interactions energy: -240.090 where: short stacking energy: -118.239 Base-Backbone interact. energy: -0.174 local terms energy: -147.505480 where: bonds (distance) C4'-P energy: -33.852 bonds (distance) P-C4' energy: -30.461 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -31.020 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: 10 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -372.165357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.165357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.289560 (E_RNA) where: Base-Base interactions energy: -236.560 where: short stacking energy: -120.763 Base-Backbone interact. energy: -0.280 local terms energy: -135.449974 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -32.774 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -27.191 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -352.111658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.111658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.342708 (E_RNA) where: Base-Base interactions energy: -220.028 where: short stacking energy: -112.228 Base-Backbone interact. energy: -0.185 local terms energy: -132.129049 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -34.930 flat angles C4'-P-C4' energy: -33.794 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: -19.488 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -355.116112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.116112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.425071 (E_RNA) where: Base-Base interactions energy: -219.756 where: short stacking energy: -109.974 Base-Backbone interact. energy: 0.953 local terms energy: -136.622011 where: bonds (distance) C4'-P energy: -32.984 bonds (distance) P-C4' energy: -31.051 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -24.007 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -335.298577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.298577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.592151 (E_RNA) where: Base-Base interactions energy: -207.260 where: short stacking energy: -102.513 Base-Backbone interact. energy: -1.339 local terms energy: -126.993795 where: bonds (distance) C4'-P energy: -26.125 bonds (distance) P-C4' energy: -31.237 flat angles C4'-P-C4' energy: -21.430 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -23.007 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: 10, replica: 9 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -344.219220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.219220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.378731 (E_RNA) where: Base-Base interactions energy: -215.573 where: short stacking energy: -101.969 Base-Backbone interact. energy: 0.273 local terms energy: -129.078312 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -30.572 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -23.174 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: 1, replica: 4 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -550.775739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.775739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.813874 (E_RNA) where: Base-Base interactions energy: -378.169 where: short stacking energy: -162.558 Base-Backbone interact. energy: -1.337 local terms energy: -171.308239 where: bonds (distance) C4'-P energy: -30.353 bonds (distance) P-C4' energy: -32.115 flat angles C4'-P-C4' energy: -36.380 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -49.519 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -547.215357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.215357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.442137 (E_RNA) where: Base-Base interactions energy: -370.088 where: short stacking energy: -165.257 Base-Backbone interact. energy: -0.060 local terms energy: -177.294223 where: bonds (distance) C4'-P energy: -36.276 bonds (distance) P-C4' energy: -33.810 flat angles C4'-P-C4' energy: -34.378 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -48.414 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -490.970749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.970749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.057855 (E_RNA) where: Base-Base interactions energy: -321.003 where: short stacking energy: -143.710 Base-Backbone interact. energy: -0.338 local terms energy: -169.716428 where: bonds (distance) C4'-P energy: -30.682 bonds (distance) P-C4' energy: -35.948 flat angles C4'-P-C4' energy: -34.064 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -43.593 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -430.162584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.162584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.388178 (E_RNA) where: Base-Base interactions energy: -271.703 where: short stacking energy: -134.251 Base-Backbone interact. energy: -0.084 local terms energy: -158.600822 where: bonds (distance) C4'-P energy: -36.139 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -35.558 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -37.792 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -386.280766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.280766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.306527 (E_RNA) where: Base-Base interactions energy: -243.921 where: short stacking energy: -100.950 Base-Backbone interact. energy: -0.364 local terms energy: -142.021643 where: bonds (distance) C4'-P energy: -31.154 bonds (distance) P-C4' energy: -31.418 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -24.033 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -388.534511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.534511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.572826 (E_RNA) where: Base-Base interactions energy: -242.881 where: short stacking energy: -117.280 Base-Backbone interact. energy: 3.343 local terms energy: -149.035532 where: bonds (distance) C4'-P energy: -32.126 bonds (distance) P-C4' energy: -28.277 flat angles C4'-P-C4' energy: -36.157 flat angles P-C4'-P energy: -15.732 tors. eta vs tors. theta energy: -36.743 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -357.011924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.011924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.291150 (E_RNA) where: Base-Base interactions energy: -224.955 where: short stacking energy: -106.894 Base-Backbone interact. energy: 0.022 local terms energy: -132.357391 where: bonds (distance) C4'-P energy: -31.904 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -28.352 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -362.028487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.028487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.593668 (E_RNA) where: Base-Base interactions energy: -213.594 where: short stacking energy: -101.885 Base-Backbone interact. energy: 1.103 local terms energy: -150.102640 where: bonds (distance) C4'-P energy: -36.118 bonds (distance) P-C4' energy: -34.910 flat angles C4'-P-C4' energy: -34.732 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -26.009 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -340.232877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.232877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.370016 (E_RNA) where: Base-Base interactions energy: -221.953 where: short stacking energy: -100.046 Base-Backbone interact. energy: -0.261 local terms energy: -118.155764 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -32.030 flat angles C4'-P-C4' energy: -26.157 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -16.280 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: 10, replica: 3 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -327.822027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.822027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.914904 (E_RNA) where: Base-Base interactions energy: -201.841 where: short stacking energy: -86.049 Base-Backbone interact. energy: -0.276 local terms energy: -125.798538 where: bonds (distance) C4'-P energy: -24.303 bonds (distance) P-C4' energy: -30.550 flat angles C4'-P-C4' energy: -25.913 flat angles P-C4'-P energy: -26.119 tors. eta vs tors. theta energy: -18.913 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: 1, replica: 4 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -554.216545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.216545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.540062 (E_RNA) where: Base-Base interactions energy: -373.668 where: short stacking energy: -155.306 Base-Backbone interact. energy: -0.195 local terms energy: -180.677475 where: bonds (distance) C4'-P energy: -34.093 bonds (distance) P-C4' energy: -33.412 flat angles C4'-P-C4' energy: -37.028 flat angles P-C4'-P energy: -26.575 tors. eta vs tors. theta energy: -49.569 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: 6 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -539.358395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.358395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.528368 (E_RNA) where: Base-Base interactions energy: -363.865 where: short stacking energy: -156.596 Base-Backbone interact. energy: -0.255 local terms energy: -175.407790 where: bonds (distance) C4'-P energy: -37.301 bonds (distance) P-C4' energy: -37.711 flat angles C4'-P-C4' energy: -35.299 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -44.180 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -489.920151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.920151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.274885 (E_RNA) where: Base-Base interactions energy: -325.973 where: short stacking energy: -164.472 Base-Backbone interact. energy: -0.462 local terms energy: -163.839847 where: bonds (distance) C4'-P energy: -36.447 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -33.277 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -45.098 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: 10 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -405.538621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.538621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.614007 (E_RNA) where: Base-Base interactions energy: -249.632 where: short stacking energy: -123.308 Base-Backbone interact. energy: -0.381 local terms energy: -155.601116 where: bonds (distance) C4'-P energy: -34.158 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -35.499 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -33.058 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -397.684761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.684761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.750344 (E_RNA) where: Base-Base interactions energy: -250.988 where: short stacking energy: -118.262 Base-Backbone interact. energy: -0.234 local terms energy: -146.527855 where: bonds (distance) C4'-P energy: -35.086 bonds (distance) P-C4' energy: -30.069 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -28.722 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -389.106610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.106610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.186319 (E_RNA) where: Base-Base interactions energy: -235.420 where: short stacking energy: -116.153 Base-Backbone interact. energy: -0.130 local terms energy: -153.636335 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -33.905 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -33.646 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -356.335739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.335739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.392610 (E_RNA) where: Base-Base interactions energy: -225.713 where: short stacking energy: -102.358 Base-Backbone interact. energy: 2.619 local terms energy: -133.298660 where: bonds (distance) C4'-P energy: -24.784 bonds (distance) P-C4' energy: -31.222 flat angles C4'-P-C4' energy: -34.271 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -23.241 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -348.400438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.400438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.802881 (E_RNA) where: Base-Base interactions energy: -234.315 where: short stacking energy: -106.060 Base-Backbone interact. energy: 1.301 local terms energy: -115.788653 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -33.870 flat angles C4'-P-C4' energy: -18.649 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -19.534 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -344.602525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.602525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.739484 (E_RNA) where: Base-Base interactions energy: -209.343 where: short stacking energy: -92.230 Base-Backbone interact. energy: -0.480 local terms energy: -134.916652 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -30.598 flat angles C4'-P-C4' energy: -33.625 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -22.429 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: 10, replica: 3 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -329.853370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.853370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.926068 (E_RNA) where: Base-Base interactions energy: -217.308 where: short stacking energy: -95.302 Base-Backbone interact. energy: -0.773 local terms energy: -111.845138 where: bonds (distance) C4'-P energy: -31.406 bonds (distance) P-C4' energy: -28.756 flat angles C4'-P-C4' energy: -24.754 flat angles P-C4'-P energy: -14.526 tors. eta vs tors. theta energy: -12.402 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: 1, replica: 4 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -558.016694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.016694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.078135 (E_RNA) where: Base-Base interactions energy: -374.444 where: short stacking energy: -169.941 Base-Backbone interact. energy: 0.746 local terms energy: -184.380194 where: bonds (distance) C4'-P energy: -34.583 bonds (distance) P-C4' energy: -32.785 flat angles C4'-P-C4' energy: -40.231 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -52.222 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -531.439101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.439101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.526321 (E_RNA) where: Base-Base interactions energy: -354.226 where: short stacking energy: -153.103 Base-Backbone interact. energy: -0.637 local terms energy: -176.664148 where: bonds (distance) C4'-P energy: -33.473 bonds (distance) P-C4' energy: -31.355 flat angles C4'-P-C4' energy: -42.127 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -47.931 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -506.547163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.547163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.911189 (E_RNA) where: Base-Base interactions energy: -329.483 where: short stacking energy: -153.317 Base-Backbone interact. energy: 1.166 local terms energy: -178.593712 where: bonds (distance) C4'-P energy: -35.191 bonds (distance) P-C4' energy: -35.198 flat angles C4'-P-C4' energy: -36.890 flat angles P-C4'-P energy: -27.909 tors. eta vs tors. theta energy: -43.406 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -399.829032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.829032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.829032 (E_RNA) where: Base-Base interactions energy: -250.019 where: short stacking energy: -121.406 Base-Backbone interact. energy: -1.039 local terms energy: -148.771378 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -31.209 flat angles C4'-P-C4' energy: -38.022 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -32.018 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: 5, replica: 7 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -401.453785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.453785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.547148 (E_RNA) where: Base-Base interactions energy: -254.055 where: short stacking energy: -131.709 Base-Backbone interact. energy: 0.319 local terms energy: -147.811132 where: bonds (distance) C4'-P energy: -29.720 bonds (distance) P-C4' energy: -32.401 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -33.031 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: 6, replica: 2 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -391.532916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.532916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.539076 (E_RNA) where: Base-Base interactions energy: -253.783 where: short stacking energy: -117.304 Base-Backbone interact. energy: -0.144 local terms energy: -137.612519 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -24.651 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -365.822808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.822808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.900167 (E_RNA) where: Base-Base interactions energy: -226.931 where: short stacking energy: -104.300 Base-Backbone interact. energy: -0.039 local terms energy: -138.929790 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -31.246 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -27.573 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: 8, replica: 9 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -343.939100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.939100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.098641 (E_RNA) where: Base-Base interactions energy: -226.671 where: short stacking energy: -97.255 Base-Backbone interact. energy: -1.060 local terms energy: -116.368116 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -14.625 tors. eta vs tors. theta energy: -19.211 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: 9, replica: 3 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -359.629684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.629684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.646947 (E_RNA) where: Base-Base interactions energy: -233.373 where: short stacking energy: -102.460 Base-Backbone interact. energy: -0.267 local terms energy: -126.006601 where: bonds (distance) C4'-P energy: -29.703 bonds (distance) P-C4' energy: -32.400 flat angles C4'-P-C4' energy: -20.154 flat angles P-C4'-P energy: -25.528 tors. eta vs tors. theta energy: -18.221 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -330.449674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.449674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.946301 (E_RNA) where: Base-Base interactions energy: -197.398 where: short stacking energy: -89.143 Base-Backbone interact. energy: -0.369 local terms energy: -133.179039 where: bonds (distance) C4'-P energy: -31.441 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -28.721 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -20.820 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: 1, replica: 4 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -562.159972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.159972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.256966 (E_RNA) where: Base-Base interactions energy: -379.452 where: short stacking energy: -171.432 Base-Backbone interact. energy: -0.140 local terms energy: -182.665190 where: bonds (distance) C4'-P energy: -35.246 bonds (distance) P-C4' energy: -34.881 flat angles C4'-P-C4' energy: -39.105 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -51.769 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: 173 Temperature: 0.950000 Total energy: -510.853166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.853166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.938092 (E_RNA) where: Base-Base interactions energy: -331.135 where: short stacking energy: -157.447 Base-Backbone interact. energy: -0.842 local terms energy: -178.961329 where: bonds (distance) C4'-P energy: -36.875 bonds (distance) P-C4' energy: -38.982 flat angles C4'-P-C4' energy: -36.616 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -47.608 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: 6 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -517.117248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.117248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.754287 (E_RNA) where: Base-Base interactions energy: -355.413 where: short stacking energy: -161.146 Base-Backbone interact. energy: -0.244 local terms energy: -162.097982 where: bonds (distance) C4'-P energy: -34.923 bonds (distance) P-C4' energy: -33.277 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -43.068 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -433.540215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.540215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.733658 (E_RNA) where: Base-Base interactions energy: -278.189 where: short stacking energy: -129.745 Base-Backbone interact. energy: -0.629 local terms energy: -154.914791 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -35.572 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -39.597 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -398.644579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.644579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.733851 (E_RNA) where: Base-Base interactions energy: -256.382 where: short stacking energy: -121.935 Base-Backbone interact. energy: -0.331 local terms energy: -142.020585 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -33.611 flat angles P-C4'-P energy: -27.565 tors. eta vs tors. theta energy: -28.645 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -371.159014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.159014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.338985 (E_RNA) where: Base-Base interactions energy: -227.750 where: short stacking energy: -97.470 Base-Backbone interact. energy: -0.969 local terms energy: -142.620458 where: bonds (distance) C4'-P energy: -33.116 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -26.593 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -350.437640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.437640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.967309 (E_RNA) where: Base-Base interactions energy: -214.032 where: short stacking energy: -94.857 Base-Backbone interact. energy: -0.802 local terms energy: -136.132674 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -36.000 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -20.761 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -350.999818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.999818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.304627 (E_RNA) where: Base-Base interactions energy: -218.838 where: short stacking energy: -109.777 Base-Backbone interact. energy: -0.502 local terms energy: -131.964538 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -27.941 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: 9, replica: 9 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -360.780191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.780191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.023159 (E_RNA) where: Base-Base interactions energy: -237.559 where: short stacking energy: -100.397 Base-Backbone interact. energy: -0.779 local terms energy: -122.684984 where: bonds (distance) C4'-P energy: -25.202 bonds (distance) P-C4' energy: -30.708 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -21.023 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -334.381312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.381312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.610254 (E_RNA) where: Base-Base interactions energy: -211.753 where: short stacking energy: -97.660 Base-Backbone interact. energy: -0.348 local terms energy: -122.508940 where: bonds (distance) C4'-P energy: -14.800 bonds (distance) P-C4' energy: -31.144 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -23.875 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: 1, replica: 8 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -531.689210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.689210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.955432 (E_RNA) where: Base-Base interactions energy: -350.890 where: short stacking energy: -172.170 Base-Backbone interact. energy: -0.462 local terms energy: -180.603788 where: bonds (distance) C4'-P energy: -33.356 bonds (distance) P-C4' energy: -36.546 flat angles C4'-P-C4' energy: -41.029 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -45.357 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -553.379625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.379625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.684183 (E_RNA) where: Base-Base interactions energy: -369.282 where: short stacking energy: -165.496 Base-Backbone interact. energy: -0.110 local terms energy: -184.291806 where: bonds (distance) C4'-P energy: -37.981 bonds (distance) P-C4' energy: -39.451 flat angles C4'-P-C4' energy: -35.186 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -48.705 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: 6 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -516.627692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.627692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.690644 (E_RNA) where: Base-Base interactions energy: -347.134 where: short stacking energy: -156.639 Base-Backbone interact. energy: 2.466 local terms energy: -172.023035 where: bonds (distance) C4'-P energy: -34.084 bonds (distance) P-C4' energy: -33.699 flat angles C4'-P-C4' energy: -38.018 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -41.246 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -441.530993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.530993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.650899 (E_RNA) where: Base-Base interactions energy: -275.144 where: short stacking energy: -134.807 Base-Backbone interact. energy: -0.851 local terms energy: -165.655267 where: bonds (distance) C4'-P energy: -28.937 bonds (distance) P-C4' energy: -37.809 flat angles C4'-P-C4' energy: -34.066 flat angles P-C4'-P energy: -26.142 tors. eta vs tors. theta energy: -38.701 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -386.686948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.686948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.001264 (E_RNA) where: Base-Base interactions energy: -253.740 where: short stacking energy: -123.821 Base-Backbone interact. energy: -0.053 local terms energy: -133.208181 where: bonds (distance) C4'-P energy: -28.775 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -27.750 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: 2 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -367.500249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.500249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.644660 (E_RNA) where: Base-Base interactions energy: -219.337 where: short stacking energy: -106.009 Base-Backbone interact. energy: -0.094 local terms energy: -148.214012 where: bonds (distance) C4'-P energy: -28.873 bonds (distance) P-C4' energy: -40.044 flat angles C4'-P-C4' energy: -35.711 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -18.670 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -361.819486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.819486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.215246 (E_RNA) where: Base-Base interactions energy: -220.772 where: short stacking energy: -98.503 Base-Backbone interact. energy: -0.850 local terms energy: -140.592781 where: bonds (distance) C4'-P energy: -35.183 bonds (distance) P-C4' energy: -34.530 flat angles C4'-P-C4' energy: -26.932 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -22.764 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -354.479056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.479056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.184616 (E_RNA) where: Base-Base interactions energy: -209.923 where: short stacking energy: -96.435 Base-Backbone interact. energy: -0.462 local terms energy: -144.799517 where: bonds (distance) C4'-P energy: -33.146 bonds (distance) P-C4' energy: -34.895 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -30.687 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -345.023400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.023400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.676939 (E_RNA) where: Base-Base interactions energy: -207.195 where: short stacking energy: -103.598 Base-Backbone interact. energy: 1.565 local terms energy: -140.047325 where: bonds (distance) C4'-P energy: -32.409 bonds (distance) P-C4' energy: -28.926 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -25.426 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -332.351972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.351972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.550341 (E_RNA) where: Base-Base interactions energy: -204.339 where: short stacking energy: -102.656 Base-Backbone interact. energy: -0.007 local terms energy: -128.203959 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -36.611 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -15.856 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: 1, replica: 8 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -518.061240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.061240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.244061 (E_RNA) where: Base-Base interactions energy: -338.847 where: short stacking energy: -152.430 Base-Backbone interact. energy: -0.364 local terms energy: -179.033071 where: bonds (distance) C4'-P energy: -38.892 bonds (distance) P-C4' energy: -36.532 flat angles C4'-P-C4' energy: -38.561 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -42.264 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -537.581945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.581945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.694921 (E_RNA) where: Base-Base interactions energy: -365.534 where: short stacking energy: -158.651 Base-Backbone interact. energy: -0.322 local terms energy: -171.838426 where: bonds (distance) C4'-P energy: -36.117 bonds (distance) P-C4' energy: -33.579 flat angles C4'-P-C4' energy: -36.123 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -43.872 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -564.563429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.563429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.717012 (E_RNA) where: Base-Base interactions energy: -378.309 where: short stacking energy: -167.971 Base-Backbone interact. energy: 0.606 local terms energy: -187.013699 where: bonds (distance) C4'-P energy: -30.595 bonds (distance) P-C4' energy: -35.717 flat angles C4'-P-C4' energy: -37.380 flat angles P-C4'-P energy: -32.536 tors. eta vs tors. theta energy: -50.785 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -434.882172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.882172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.980338 (E_RNA) where: Base-Base interactions energy: -284.928 where: short stacking energy: -128.778 Base-Backbone interact. energy: -0.223 local terms energy: -149.828912 where: bonds (distance) C4'-P energy: -29.859 bonds (distance) P-C4' energy: -33.306 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -25.914 tors. eta vs tors. theta energy: -29.619 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -389.245470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.245470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.630282 (E_RNA) where: Base-Base interactions energy: -239.406 where: short stacking energy: -113.532 Base-Backbone interact. energy: 0.728 local terms energy: -150.952109 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -37.109 flat angles C4'-P-C4' energy: -37.269 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -26.585 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: 2 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -359.314188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.314188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.976567 (E_RNA) where: Base-Base interactions energy: -226.032 where: short stacking energy: -95.285 Base-Backbone interact. energy: -0.160 local terms energy: -133.784459 where: bonds (distance) C4'-P energy: -34.827 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -37.300 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -17.090 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: 7, replica: 3 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -368.269522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.269522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.769578 (E_RNA) where: Base-Base interactions energy: -236.742 where: short stacking energy: -105.840 Base-Backbone interact. energy: -0.316 local terms energy: -131.711190 where: bonds (distance) C4'-P energy: -29.024 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -36.145 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -20.846 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -355.065475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.065475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.472457 (E_RNA) where: Base-Base interactions energy: -218.686 where: short stacking energy: -110.651 Base-Backbone interact. energy: -0.124 local terms energy: -136.662632 where: bonds (distance) C4'-P energy: -29.964 bonds (distance) P-C4' energy: -34.352 flat angles C4'-P-C4' energy: -34.491 flat angles P-C4'-P energy: -17.582 tors. eta vs tors. theta energy: -20.274 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: 9, replica: 5 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -346.804165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.804165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.911190 (E_RNA) where: Base-Base interactions energy: -214.607 where: short stacking energy: -100.139 Base-Backbone interact. energy: -0.657 local terms energy: -131.647200 where: bonds (distance) C4'-P energy: -33.224 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -14.815 tors. eta vs tors. theta energy: -25.688 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: 10, replica: 9 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -334.484152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.484152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.713611 (E_RNA) where: Base-Base interactions energy: -207.446 where: short stacking energy: -95.141 Base-Backbone interact. energy: -2.308 local terms energy: -124.959013 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -19.535 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: 1, replica: 6 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -544.476790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.476790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.537959 (E_RNA) where: Base-Base interactions energy: -358.404 where: short stacking energy: -168.070 Base-Backbone interact. energy: -0.257 local terms energy: -185.876962 where: bonds (distance) C4'-P energy: -32.141 bonds (distance) P-C4' energy: -40.804 flat angles C4'-P-C4' energy: -41.045 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -47.574 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -501.823638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.823638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.955589 (E_RNA) where: Base-Base interactions energy: -327.506 where: short stacking energy: -151.477 Base-Backbone interact. energy: -0.419 local terms energy: -174.030232 where: bonds (distance) C4'-P energy: -31.981 bonds (distance) P-C4' energy: -36.857 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -30.238 tors. eta vs tors. theta energy: -43.793 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: 4 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -547.217743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.217743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.446464 (E_RNA) where: Base-Base interactions energy: -372.351 where: short stacking energy: -165.114 Base-Backbone interact. energy: -0.466 local terms energy: -174.629505 where: bonds (distance) C4'-P energy: -35.480 bonds (distance) P-C4' energy: -34.338 flat angles C4'-P-C4' energy: -36.132 flat angles P-C4'-P energy: -19.805 tors. eta vs tors. theta energy: -48.874 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -444.449158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.449158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.614956 (E_RNA) where: Base-Base interactions energy: -288.853 where: short stacking energy: -138.975 Base-Backbone interact. energy: -0.181 local terms energy: -155.580608 where: bonds (distance) C4'-P energy: -32.686 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -35.972 flat angles P-C4'-P energy: -16.360 tors. eta vs tors. theta energy: -42.237 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -391.275842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.275842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.601018 (E_RNA) where: Base-Base interactions energy: -234.762 where: short stacking energy: -116.462 Base-Backbone interact. energy: 0.373 local terms energy: -157.211697 where: bonds (distance) C4'-P energy: -37.913 bonds (distance) P-C4' energy: -35.289 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -30.572 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -368.760155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.760155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.907558 (E_RNA) where: Base-Base interactions energy: -233.218 where: short stacking energy: -116.915 Base-Backbone interact. energy: 0.003 local terms energy: -135.692065 where: bonds (distance) C4'-P energy: -33.473 bonds (distance) P-C4' energy: -29.783 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -21.242 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: 7, replica: 3 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -359.616242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.616242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.977076 (E_RNA) where: Base-Base interactions energy: -223.353 where: short stacking energy: -112.364 Base-Backbone interact. energy: 0.912 local terms energy: -137.535572 where: bonds (distance) C4'-P energy: -30.525 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -27.494 tors. eta vs tors. theta energy: -25.363 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: 8, replica: 1 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -367.608283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.608283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.964105 (E_RNA) where: Base-Base interactions energy: -225.813 where: short stacking energy: -113.126 Base-Backbone interact. energy: 1.028 local terms energy: -143.178693 where: bonds (distance) C4'-P energy: -29.846 bonds (distance) P-C4' energy: -29.384 flat angles C4'-P-C4' energy: -35.226 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -30.945 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: 9, replica: 9 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -337.081342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.081342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.208158 (E_RNA) where: Base-Base interactions energy: -214.807 where: short stacking energy: -96.271 Base-Backbone interact. energy: -0.671 local terms energy: -121.730340 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -26.599 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -23.185 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: 10, replica: 5 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -333.698481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.698481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.807468 (E_RNA) where: Base-Base interactions energy: -211.511 where: short stacking energy: -99.697 Base-Backbone interact. energy: -0.811 local terms energy: -121.485997 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -29.113 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -12.975 tors. eta vs tors. theta energy: -20.098 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -553.336158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.336158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.446126 (E_RNA) where: Base-Base interactions energy: -365.053 where: short stacking energy: -167.793 Base-Backbone interact. energy: 0.680 local terms energy: -189.072923 where: bonds (distance) C4'-P energy: -30.818 bonds (distance) P-C4' energy: -39.629 flat angles C4'-P-C4' energy: -40.301 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: -52.439 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -545.746812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.746812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.797297 (E_RNA) where: Base-Base interactions energy: -384.104 where: short stacking energy: -158.234 Base-Backbone interact. energy: -0.123 local terms energy: -161.570679 where: bonds (distance) C4'-P energy: -27.690 bonds (distance) P-C4' energy: -34.790 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -47.560 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -500.863760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.863760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.968377 (E_RNA) where: Base-Base interactions energy: -325.607 where: short stacking energy: -141.598 Base-Backbone interact. energy: -0.956 local terms energy: -174.405951 where: bonds (distance) C4'-P energy: -29.668 bonds (distance) P-C4' energy: -36.206 flat angles C4'-P-C4' energy: -36.641 flat angles P-C4'-P energy: -28.063 tors. eta vs tors. theta energy: -43.828 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -463.383616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.383616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.593579 (E_RNA) where: Base-Base interactions energy: -306.796 where: short stacking energy: -126.960 Base-Backbone interact. energy: -0.184 local terms energy: -157.613557 where: bonds (distance) C4'-P energy: -31.036 bonds (distance) P-C4' energy: -31.388 flat angles C4'-P-C4' energy: -38.533 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -31.395 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -393.126599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.126599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.456567 (E_RNA) where: Base-Base interactions energy: -241.326 where: short stacking energy: -111.541 Base-Backbone interact. energy: -0.153 local terms energy: -151.977866 where: bonds (distance) C4'-P energy: -33.745 bonds (distance) P-C4' energy: -34.636 flat angles C4'-P-C4' energy: -33.726 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -32.832 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: 3 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -379.363876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.363876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.756418 (E_RNA) where: Base-Base interactions energy: -237.713 where: short stacking energy: -117.272 Base-Backbone interact. energy: -0.582 local terms energy: -141.461511 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -32.565 flat angles C4'-P-C4' energy: -37.598 flat angles P-C4'-P energy: -16.879 tors. eta vs tors. theta energy: -25.887 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -356.558352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.558352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.627819 (E_RNA) where: Base-Base interactions energy: -229.496 where: short stacking energy: -115.098 Base-Backbone interact. energy: -0.244 local terms energy: -126.888117 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -23.123 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: 8, replica: 9 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -368.282328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.282328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.385548 (E_RNA) where: Base-Base interactions energy: -238.930 where: short stacking energy: -116.156 Base-Backbone interact. energy: 0.159 local terms energy: -129.614319 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -24.278 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -31.840 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -353.102023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.102023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.952663 (E_RNA) where: Base-Base interactions energy: -229.447 where: short stacking energy: -107.358 Base-Backbone interact. energy: -0.591 local terms energy: -123.913937 where: bonds (distance) C4'-P energy: -29.266 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -13.931 tors. eta vs tors. theta energy: -24.197 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -329.188923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.188923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.287302 (E_RNA) where: Base-Base interactions energy: -208.973 where: short stacking energy: -93.620 Base-Backbone interact. energy: 1.418 local terms energy: -121.732537 where: bonds (distance) C4'-P energy: -18.175 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -35.850 flat angles P-C4'-P energy: -25.807 tors. eta vs tors. theta energy: -17.076 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -553.403669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.403669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.112660 (E_RNA) where: Base-Base interactions energy: -375.274 where: short stacking energy: -149.443 Base-Backbone interact. energy: -0.720 local terms energy: -178.118477 where: bonds (distance) C4'-P energy: -38.135 bonds (distance) P-C4' energy: -33.721 flat angles C4'-P-C4' energy: -38.122 flat angles P-C4'-P energy: -26.833 tors. eta vs tors. theta energy: -41.307 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: 2, replica: 6 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -541.623653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.623653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.663399 (E_RNA) where: Base-Base interactions energy: -357.158 where: short stacking energy: -150.419 Base-Backbone interact. energy: -0.820 local terms energy: -183.686174 where: bonds (distance) C4'-P energy: -40.265 bonds (distance) P-C4' energy: -37.278 flat angles C4'-P-C4' energy: -35.662 flat angles P-C4'-P energy: -24.863 tors. eta vs tors. theta energy: -45.618 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: 7 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -476.420098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.420098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.428962 (E_RNA) where: Base-Base interactions energy: -305.819 where: short stacking energy: -145.317 Base-Backbone interact. energy: -0.370 local terms energy: -170.239609 where: bonds (distance) C4'-P energy: -33.465 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -37.962 flat angles P-C4'-P energy: -27.004 tors. eta vs tors. theta energy: -43.567 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -485.215097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.215097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.533146 (E_RNA) where: Base-Base interactions energy: -326.008 where: short stacking energy: -150.748 Base-Backbone interact. energy: 0.599 local terms energy: -160.124394 where: bonds (distance) C4'-P energy: -28.312 bonds (distance) P-C4' energy: -35.236 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -42.096 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -415.122305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.122305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.323779 (E_RNA) where: Base-Base interactions energy: -256.054 where: short stacking energy: -124.383 Base-Backbone interact. energy: -0.538 local terms energy: -158.732078 where: bonds (distance) C4'-P energy: -29.173 bonds (distance) P-C4' energy: -35.439 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -37.753 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -377.224433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.224433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.224433 (E_RNA) where: Base-Base interactions energy: -228.756 where: short stacking energy: -111.990 Base-Backbone interact. energy: -0.127 local terms energy: -148.340688 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -34.131 flat angles C4'-P-C4' energy: -34.627 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -32.569 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: 7, replica: 2 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -355.269206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.269206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.436580 (E_RNA) where: Base-Base interactions energy: -211.381 where: short stacking energy: -92.929 Base-Backbone interact. energy: -0.139 local terms energy: -143.916385 where: bonds (distance) C4'-P energy: -32.481 bonds (distance) P-C4' energy: -36.117 flat angles C4'-P-C4' energy: -33.672 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -19.984 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -348.866670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.866670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.170734 (E_RNA) where: Base-Base interactions energy: -217.757 where: short stacking energy: -104.610 Base-Backbone interact. energy: -0.808 local terms energy: -130.606092 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -33.728 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -335.571290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.571290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.190877 (E_RNA) where: Base-Base interactions energy: -215.615 where: short stacking energy: -83.566 Base-Backbone interact. energy: -0.756 local terms energy: -119.820433 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -30.857 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -17.738 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: 5 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -329.878351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.878351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.012329 (E_RNA) where: Base-Base interactions energy: -213.482 where: short stacking energy: -96.569 Base-Backbone interact. energy: 0.776 local terms energy: -117.306379 where: bonds (distance) C4'-P energy: -31.851 bonds (distance) P-C4' energy: -25.477 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -10.811 tors. eta vs tors. theta energy: -18.183 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: 1, replica: 4 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -555.627719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.627719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.781713 (E_RNA) where: Base-Base interactions energy: -383.858 where: short stacking energy: -164.618 Base-Backbone interact. energy: -0.325 local terms energy: -171.598275 where: bonds (distance) C4'-P energy: -31.660 bonds (distance) P-C4' energy: -32.469 flat angles C4'-P-C4' energy: -37.704 flat angles P-C4'-P energy: -27.089 tors. eta vs tors. theta energy: -42.676 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: 7 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -487.529701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.529701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.810579 (E_RNA) where: Base-Base interactions energy: -326.091 where: short stacking energy: -151.530 Base-Backbone interact. energy: -0.139 local terms energy: -162.580765 where: bonds (distance) C4'-P energy: -29.704 bonds (distance) P-C4' energy: -29.368 flat angles C4'-P-C4' energy: -35.212 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -43.833 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: 3, replica: 6 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -524.386598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.386598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.493959 (E_RNA) where: Base-Base interactions energy: -344.306 where: short stacking energy: -147.839 Base-Backbone interact. energy: -0.098 local terms energy: -180.089960 where: bonds (distance) C4'-P energy: -34.885 bonds (distance) P-C4' energy: -38.386 flat angles C4'-P-C4' energy: -39.304 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -48.713 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -480.768240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.768240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.955766 (E_RNA) where: Base-Base interactions energy: -314.406 where: short stacking energy: -136.639 Base-Backbone interact. energy: 0.568 local terms energy: -167.117906 where: bonds (distance) C4'-P energy: -32.748 bonds (distance) P-C4' energy: -33.620 flat angles C4'-P-C4' energy: -37.064 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -43.670 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -405.618267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.618267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.165020 (E_RNA) where: Base-Base interactions energy: -251.870 where: short stacking energy: -129.483 Base-Backbone interact. energy: -0.845 local terms energy: -153.450942 where: bonds (distance) C4'-P energy: -31.004 bonds (distance) P-C4' energy: -33.604 flat angles C4'-P-C4' energy: -34.208 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -38.238 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: 2 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -373.612055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.612055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.952665 (E_RNA) where: Base-Base interactions energy: -235.693 where: short stacking energy: -112.045 Base-Backbone interact. energy: -0.251 local terms energy: -138.008940 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -35.461 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -11.699 tors. eta vs tors. theta energy: -32.798 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -365.693282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.693282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.744702 (E_RNA) where: Base-Base interactions energy: -230.673 where: short stacking energy: -108.633 Base-Backbone interact. energy: 0.257 local terms energy: -135.328587 where: bonds (distance) C4'-P energy: -30.060 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -27.059 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -341.331135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.331135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.752073 (E_RNA) where: Base-Base interactions energy: -215.019 where: short stacking energy: -100.309 Base-Backbone interact. energy: -0.249 local terms energy: -126.484011 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -32.141 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -17.656 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: 9, replica: 1 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -340.828346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.828346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.951339 (E_RNA) where: Base-Base interactions energy: -227.355 where: short stacking energy: -95.658 Base-Backbone interact. energy: -0.398 local terms energy: -113.198659 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -21.742 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -21.961 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: 10, replica: 5 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -331.866557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.866557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.126160 (E_RNA) where: Base-Base interactions energy: -203.039 where: short stacking energy: -92.868 Base-Backbone interact. energy: -0.163 local terms energy: -128.924765 where: bonds (distance) C4'-P energy: -30.770 bonds (distance) P-C4' energy: -29.719 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -21.791 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: 1, replica: 4 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -577.299041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.299041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.558605 (E_RNA) where: Base-Base interactions energy: -386.464 where: short stacking energy: -170.683 Base-Backbone interact. energy: -0.145 local terms energy: -190.950352 where: bonds (distance) C4'-P energy: -38.160 bonds (distance) P-C4' energy: -40.784 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -27.943 tors. eta vs tors. theta energy: -52.440 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -494.509919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.509919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.405486 (E_RNA) where: Base-Base interactions energy: -327.057 where: short stacking energy: -141.517 Base-Backbone interact. energy: -1.147 local terms energy: -167.201936 where: bonds (distance) C4'-P energy: -31.671 bonds (distance) P-C4' energy: -38.448 flat angles C4'-P-C4' energy: -35.641 flat angles P-C4'-P energy: -27.259 tors. eta vs tors. theta energy: -34.183 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: 6 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -493.517148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.517148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.936259 (E_RNA) where: Base-Base interactions energy: -334.926 where: short stacking energy: -148.277 Base-Backbone interact. energy: -0.512 local terms energy: -158.498264 where: bonds (distance) C4'-P energy: -31.053 bonds (distance) P-C4' energy: -32.182 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -43.949 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: 8 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -464.988209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.988209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.023448 (E_RNA) where: Base-Base interactions energy: -309.060 where: short stacking energy: -141.553 Base-Backbone interact. energy: -0.555 local terms energy: -155.408558 where: bonds (distance) C4'-P energy: -30.506 bonds (distance) P-C4' energy: -33.960 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -25.941 tors. eta vs tors. theta energy: -35.795 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -385.683339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.683339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.735802 (E_RNA) where: Base-Base interactions energy: -245.851 where: short stacking energy: -128.376 Base-Backbone interact. energy: -0.299 local terms energy: -139.585826 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -30.322 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: 6, replica: 2 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -363.359468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.359468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.543880 (E_RNA) where: Base-Base interactions energy: -233.281 where: short stacking energy: -115.251 Base-Backbone interact. energy: -0.422 local terms energy: -129.841067 where: bonds (distance) C4'-P energy: -29.727 bonds (distance) P-C4' energy: -22.227 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -26.955 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -357.685411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.685411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.389507 (E_RNA) where: Base-Base interactions energy: -217.303 where: short stacking energy: -106.961 Base-Backbone interact. energy: -0.474 local terms energy: -140.611949 where: bonds (distance) C4'-P energy: -27.657 bonds (distance) P-C4' energy: -33.925 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -25.404 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -352.126776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.126776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.181496 (E_RNA) where: Base-Base interactions energy: -224.565 where: short stacking energy: -95.666 Base-Backbone interact. energy: 0.391 local terms energy: -128.007758 where: bonds (distance) C4'-P energy: -28.038 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -34.923 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -20.415 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -350.243327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.243327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.401262 (E_RNA) where: Base-Base interactions energy: -216.064 where: short stacking energy: -99.300 Base-Backbone interact. energy: 0.338 local terms energy: -134.675526 where: bonds (distance) C4'-P energy: -31.865 bonds (distance) P-C4' energy: -34.550 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -12.229 tors. eta vs tors. theta energy: -22.353 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: 10, replica: 1 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -323.322614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.322614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.481473 (E_RNA) where: Base-Base interactions energy: -204.827 where: short stacking energy: -89.332 Base-Backbone interact. energy: 2.440 local terms energy: -121.094210 where: bonds (distance) C4'-P energy: -19.404 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -20.760 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: 1, replica: 4 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -577.805601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.805601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.934516 (E_RNA) where: Base-Base interactions energy: -392.042 where: short stacking energy: -170.852 Base-Backbone interact. energy: -0.226 local terms energy: -185.666340 where: bonds (distance) C4'-P energy: -37.249 bonds (distance) P-C4' energy: -32.545 flat angles C4'-P-C4' energy: -36.928 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -54.839 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -479.721547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.721547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.970743 (E_RNA) where: Base-Base interactions energy: -319.714 where: short stacking energy: -128.016 Base-Backbone interact. energy: -0.679 local terms energy: -160.578486 where: bonds (distance) C4'-P energy: -32.115 bonds (distance) P-C4' energy: -36.999 flat angles C4'-P-C4' energy: -36.338 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -35.099 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: 3, replica: 6 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -497.363162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.363162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.407104 (E_RNA) where: Base-Base interactions energy: -348.017 where: short stacking energy: -151.528 Base-Backbone interact. energy: -0.247 local terms energy: -149.143585 where: bonds (distance) C4'-P energy: -32.856 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -27.381 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -41.665 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -479.650930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.650930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.727240 (E_RNA) where: Base-Base interactions energy: -317.156 where: short stacking energy: -145.741 Base-Backbone interact. energy: -0.704 local terms energy: -161.866679 where: bonds (distance) C4'-P energy: -30.934 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -36.808 flat angles P-C4'-P energy: -25.984 tors. eta vs tors. theta energy: -40.306 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -396.625108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.625108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.702758 (E_RNA) where: Base-Base interactions energy: -247.319 where: short stacking energy: -113.199 Base-Backbone interact. energy: 0.859 local terms energy: -150.243567 where: bonds (distance) C4'-P energy: -25.491 bonds (distance) P-C4' energy: -39.917 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -26.101 tors. eta vs tors. theta energy: -26.978 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -378.114436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.114436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.257384 (E_RNA) where: Base-Base interactions energy: -229.777 where: short stacking energy: -101.312 Base-Backbone interact. energy: -0.493 local terms energy: -147.987031 where: bonds (distance) C4'-P energy: -33.511 bonds (distance) P-C4' energy: -31.826 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -26.144 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: 7, replica: 9 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -360.343735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.343735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.439403 (E_RNA) where: Base-Base interactions energy: -222.785 where: short stacking energy: -102.138 Base-Backbone interact. energy: 1.446 local terms energy: -139.100532 where: bonds (distance) C4'-P energy: -31.305 bonds (distance) P-C4' energy: -36.146 flat angles C4'-P-C4' energy: -27.773 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -21.675 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: 8, replica: 5 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -355.732665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.732665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.886230 (E_RNA) where: Base-Base interactions energy: -240.084 where: short stacking energy: -98.677 Base-Backbone interact. energy: -0.779 local terms energy: -115.023443 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -25.264 flat angles P-C4'-P energy: -18.874 tors. eta vs tors. theta energy: -15.277 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: 9, replica: 10 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -348.798145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.798145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.017751 (E_RNA) where: Base-Base interactions energy: -221.974 where: short stacking energy: -102.755 Base-Backbone interact. energy: -1.335 local terms energy: -125.709220 where: bonds (distance) C4'-P energy: -30.767 bonds (distance) P-C4' energy: -32.784 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -15.267 tors. eta vs tors. theta energy: -16.173 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: 10, replica: 1 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -338.964779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.964779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.297828 (E_RNA) where: Base-Base interactions energy: -205.600 where: short stacking energy: -92.063 Base-Backbone interact. energy: -0.209 local terms energy: -133.488787 where: bonds (distance) C4'-P energy: -29.544 bonds (distance) P-C4' energy: -29.267 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -24.167 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: 1, replica: 4 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -575.016162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.016162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.071374 (E_RNA) where: Base-Base interactions energy: -397.732 where: short stacking energy: -181.334 Base-Backbone interact. energy: -1.110 local terms energy: -176.229574 where: bonds (distance) C4'-P energy: -37.183 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -38.374 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -50.787 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -488.904596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.904596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.853291 (E_RNA) where: Base-Base interactions energy: -333.162 where: short stacking energy: -139.611 Base-Backbone interact. energy: -1.286 local terms energy: -155.405253 where: bonds (distance) C4'-P energy: -34.604 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -36.308 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -36.354 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: 3, replica: 6 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -513.390827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.390827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.599308 (E_RNA) where: Base-Base interactions energy: -342.508 where: short stacking energy: -148.299 Base-Backbone interact. energy: -0.086 local terms energy: -171.005584 where: bonds (distance) C4'-P energy: -37.189 bonds (distance) P-C4' energy: -35.691 flat angles C4'-P-C4' energy: -34.566 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: -45.657 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: 8 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -489.426434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.426434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.502308 (E_RNA) where: Base-Base interactions energy: -320.590 where: short stacking energy: -139.318 Base-Backbone interact. energy: -2.201 local terms energy: -166.711579 where: bonds (distance) C4'-P energy: -32.529 bonds (distance) P-C4' energy: -32.782 flat angles C4'-P-C4' energy: -38.642 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -39.123 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -383.801439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.801439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.893446 (E_RNA) where: Base-Base interactions energy: -235.636 where: short stacking energy: -126.053 Base-Backbone interact. energy: 0.326 local terms energy: -148.583292 where: bonds (distance) C4'-P energy: -30.492 bonds (distance) P-C4' energy: -32.158 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -29.042 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: 6, replica: 3 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -388.790861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.790861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.847442 (E_RNA) where: Base-Base interactions energy: -240.336 where: short stacking energy: -103.478 Base-Backbone interact. energy: -1.292 local terms energy: -147.218985 where: bonds (distance) C4'-P energy: -29.069 bonds (distance) P-C4' energy: -34.553 flat angles C4'-P-C4' energy: -33.609 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -25.341 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -375.828709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.828709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.972160 (E_RNA) where: Base-Base interactions energy: -234.030 where: short stacking energy: -112.214 Base-Backbone interact. energy: -0.558 local terms energy: -141.384900 where: bonds (distance) C4'-P energy: -31.903 bonds (distance) P-C4' energy: -31.848 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -27.163 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -365.281818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.281818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.398047 (E_RNA) where: Base-Base interactions energy: -230.314 where: short stacking energy: -115.104 Base-Backbone interact. energy: -0.066 local terms energy: -135.017238 where: bonds (distance) C4'-P energy: -30.095 bonds (distance) P-C4' energy: -32.699 flat angles C4'-P-C4' energy: -26.163 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -27.467 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -335.074008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.074008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.341944 (E_RNA) where: Base-Base interactions energy: -218.891 where: short stacking energy: -95.145 Base-Backbone interact. energy: 0.288 local terms energy: -116.739437 where: bonds (distance) C4'-P energy: -31.304 bonds (distance) P-C4' energy: -29.734 flat angles C4'-P-C4' energy: -18.764 flat angles P-C4'-P energy: -12.420 tors. eta vs tors. theta energy: -24.517 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: 10, replica: 10 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -338.316663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.316663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.473965 (E_RNA) where: Base-Base interactions energy: -216.381 where: short stacking energy: -101.077 Base-Backbone interact. energy: 2.375 local terms energy: -124.467962 where: bonds (distance) C4'-P energy: -30.498 bonds (distance) P-C4' energy: -31.026 flat angles C4'-P-C4' energy: -23.370 flat angles P-C4'-P energy: -14.577 tors. eta vs tors. theta energy: -24.997 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: 1, replica: 4 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -566.528422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.528422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.801890 (E_RNA) where: Base-Base interactions energy: -380.559 where: short stacking energy: -177.671 Base-Backbone interact. energy: -0.478 local terms energy: -185.764866 where: bonds (distance) C4'-P energy: -35.738 bonds (distance) P-C4' energy: -32.762 flat angles C4'-P-C4' energy: -37.060 flat angles P-C4'-P energy: -30.280 tors. eta vs tors. theta energy: -49.925 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -528.654792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.654792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.987090 (E_RNA) where: Base-Base interactions energy: -367.375 where: short stacking energy: -152.445 Base-Backbone interact. energy: -0.953 local terms energy: -160.659088 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -33.861 flat angles C4'-P-C4' energy: -40.231 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -43.168 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -486.939043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.939043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.950905 (E_RNA) where: Base-Base interactions energy: -324.370 where: short stacking energy: -132.436 Base-Backbone interact. energy: -0.970 local terms energy: -161.611151 where: bonds (distance) C4'-P energy: -33.034 bonds (distance) P-C4' energy: -34.986 flat angles C4'-P-C4' energy: -35.505 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -32.714 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -467.093762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.093762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.126242 (E_RNA) where: Base-Base interactions energy: -298.807 where: short stacking energy: -133.838 Base-Backbone interact. energy: 0.336 local terms energy: -168.655065 where: bonds (distance) C4'-P energy: -31.948 bonds (distance) P-C4' energy: -32.445 flat angles C4'-P-C4' energy: -33.593 flat angles P-C4'-P energy: -29.185 tors. eta vs tors. theta energy: -41.483 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -386.159875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.159875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.221340 (E_RNA) where: Base-Base interactions energy: -233.119 where: short stacking energy: -110.928 Base-Backbone interact. energy: -0.111 local terms energy: -152.990762 where: bonds (distance) C4'-P energy: -37.525 bonds (distance) P-C4' energy: -32.241 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: -26.084 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -376.546549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.546549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.914697 (E_RNA) where: Base-Base interactions energy: -240.475 where: short stacking energy: -115.394 Base-Backbone interact. energy: -0.350 local terms energy: -136.090147 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -36.596 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -23.731 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -383.872511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.872511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.087798 (E_RNA) where: Base-Base interactions energy: -243.316 where: short stacking energy: -106.664 Base-Backbone interact. energy: 1.229 local terms energy: -142.000797 where: bonds (distance) C4'-P energy: -30.245 bonds (distance) P-C4' energy: -34.715 flat angles C4'-P-C4' energy: -33.808 flat angles P-C4'-P energy: -16.461 tors. eta vs tors. theta energy: -26.772 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -356.408857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.408857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.947437 (E_RNA) where: Base-Base interactions energy: -225.045 where: short stacking energy: -95.007 Base-Backbone interact. energy: -0.964 local terms energy: -130.938443 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -29.891 flat angles C4'-P-C4' energy: -35.158 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -21.198 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: 9, replica: 9 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -335.358165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.358165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.400315 (E_RNA) where: Base-Base interactions energy: -213.676 where: short stacking energy: -100.748 Base-Backbone interact. energy: 1.021 local terms energy: -122.744812 where: bonds (distance) C4'-P energy: -37.009 bonds (distance) P-C4' energy: -18.604 flat angles C4'-P-C4' energy: -26.309 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -17.920 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -322.411019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.411019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.614767 (E_RNA) where: Base-Base interactions energy: -203.655 where: short stacking energy: -88.470 Base-Backbone interact. energy: -0.445 local terms energy: -118.514694 where: bonds (distance) C4'-P energy: -29.915 bonds (distance) P-C4' energy: -29.884 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -13.622 tors. eta vs tors. theta energy: -15.996 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: 1, replica: 6 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -545.266594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.266594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.409698 (E_RNA) where: Base-Base interactions energy: -373.757 where: short stacking energy: -169.637 Base-Backbone interact. energy: -0.250 local terms energy: -171.402723 where: bonds (distance) C4'-P energy: -35.983 bonds (distance) P-C4' energy: -36.119 flat angles C4'-P-C4' energy: -35.513 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -42.421 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: 4 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -536.507229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.507229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.647407 (E_RNA) where: Base-Base interactions energy: -361.080 where: short stacking energy: -148.884 Base-Backbone interact. energy: -0.067 local terms energy: -175.501125 where: bonds (distance) C4'-P energy: -32.074 bonds (distance) P-C4' energy: -39.873 flat angles C4'-P-C4' energy: -36.469 flat angles P-C4'-P energy: -26.597 tors. eta vs tors. theta energy: -40.488 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: 8 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -503.634629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.634629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.857870 (E_RNA) where: Base-Base interactions energy: -327.800 where: short stacking energy: -148.600 Base-Backbone interact. energy: -0.162 local terms energy: -175.895500 where: bonds (distance) C4'-P energy: -34.432 bonds (distance) P-C4' energy: -36.808 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -26.872 tors. eta vs tors. theta energy: -45.542 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -466.492527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.492527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.028409 (E_RNA) where: Base-Base interactions energy: -302.471 where: short stacking energy: -132.814 Base-Backbone interact. energy: -1.071 local terms energy: -163.486475 where: bonds (distance) C4'-P energy: -34.429 bonds (distance) P-C4' energy: -31.797 flat angles C4'-P-C4' energy: -34.552 flat angles P-C4'-P energy: -29.288 tors. eta vs tors. theta energy: -33.420 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: 184 Temperature: 1.100000 Total energy: -394.783025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.783025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.934161 (E_RNA) where: Base-Base interactions energy: -230.622 where: short stacking energy: -111.170 Base-Backbone interact. energy: 0.131 local terms energy: -164.443147 where: bonds (distance) C4'-P energy: -33.365 bonds (distance) P-C4' energy: -40.667 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -28.657 tors. eta vs tors. theta energy: -29.531 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -378.372949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.372949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.410469 (E_RNA) where: Base-Base interactions energy: -231.488 where: short stacking energy: -120.650 Base-Backbone interact. energy: -0.040 local terms energy: -146.882867 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -35.008 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -34.528 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -366.154972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.154972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.281399 (E_RNA) where: Base-Base interactions energy: -226.228 where: short stacking energy: -109.844 Base-Backbone interact. energy: 0.036 local terms energy: -140.089496 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -38.111 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -29.467 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -346.995134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.995134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.047871 (E_RNA) where: Base-Base interactions energy: -214.460 where: short stacking energy: -99.136 Base-Backbone interact. energy: 0.137 local terms energy: -132.725366 where: bonds (distance) C4'-P energy: -28.881 bonds (distance) P-C4' energy: -31.096 flat angles C4'-P-C4' energy: -27.122 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -25.218 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -350.122302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.122302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.240287 (E_RNA) where: Base-Base interactions energy: -236.130 where: short stacking energy: -94.903 Base-Backbone interact. energy: -0.837 local terms energy: -113.273177 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -12.800 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: 10, replica: 9 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -338.695764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.695764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.868582 (E_RNA) where: Base-Base interactions energy: -221.926 where: short stacking energy: -103.635 Base-Backbone interact. energy: -0.145 local terms energy: -116.797921 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -16.085 tors. eta vs tors. theta energy: -23.486 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -547.097047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.097047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.168671 (E_RNA) where: Base-Base interactions energy: -375.049 where: short stacking energy: -161.313 Base-Backbone interact. energy: 0.671 local terms energy: -172.791118 where: bonds (distance) C4'-P energy: -34.879 bonds (distance) P-C4' energy: -36.209 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -45.508 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -536.219950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.219950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.404342 (E_RNA) where: Base-Base interactions energy: -357.395 where: short stacking energy: -153.800 Base-Backbone interact. energy: 0.574 local terms energy: -179.583438 where: bonds (distance) C4'-P energy: -34.703 bonds (distance) P-C4' energy: -36.320 flat angles C4'-P-C4' energy: -37.223 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: -46.388 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: 8 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -505.207476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.207476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.310479 (E_RNA) where: Base-Base interactions energy: -341.289 where: short stacking energy: -166.191 Base-Backbone interact. energy: -0.078 local terms energy: -163.943001 where: bonds (distance) C4'-P energy: -33.563 bonds (distance) P-C4' energy: -30.226 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -48.571 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -473.891205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.891205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.816890 (E_RNA) where: Base-Base interactions energy: -309.125 where: short stacking energy: -130.106 Base-Backbone interact. energy: -0.848 local terms energy: -164.843793 where: bonds (distance) C4'-P energy: -33.142 bonds (distance) P-C4' energy: -33.841 flat angles C4'-P-C4' energy: -34.528 flat angles P-C4'-P energy: -27.522 tors. eta vs tors. theta energy: -35.810 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -394.780558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.780558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.801845 (E_RNA) where: Base-Base interactions energy: -249.637 where: short stacking energy: -126.721 Base-Backbone interact. energy: -0.166 local terms energy: -144.997960 where: bonds (distance) C4'-P energy: -35.509 bonds (distance) P-C4' energy: -30.018 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -29.015 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -388.492877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.492877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.620934 (E_RNA) where: Base-Base interactions energy: -248.151 where: short stacking energy: -121.752 Base-Backbone interact. energy: -0.263 local terms energy: -140.206889 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -30.630 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -33.067 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: 7, replica: 2 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -359.900317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.900317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.939079 (E_RNA) where: Base-Base interactions energy: -228.845 where: short stacking energy: -107.593 Base-Backbone interact. energy: -0.397 local terms energy: -130.697492 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -31.797 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -22.948 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: 8, replica: 10 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -347.170032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.170032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.342284 (E_RNA) where: Base-Base interactions energy: -213.803 where: short stacking energy: -95.091 Base-Backbone interact. energy: -0.791 local terms energy: -132.747315 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -33.425 flat angles C4'-P-C4' energy: -34.091 flat angles P-C4'-P energy: -18.003 tors. eta vs tors. theta energy: -19.047 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: 9, replica: 1 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -331.919379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.919379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.042436 (E_RNA) where: Base-Base interactions energy: -207.916 where: short stacking energy: -81.345 Base-Backbone interact. energy: 0.564 local terms energy: -124.690789 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -30.015 flat angles C4'-P-C4' energy: -25.930 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -20.721 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: 10, replica: 9 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -336.364034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.364034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.435037 (E_RNA) where: Base-Base interactions energy: -211.624 where: short stacking energy: -105.591 Base-Backbone interact. energy: 0.268 local terms energy: -126.078661 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -30.119 flat angles C4'-P-C4' energy: -35.086 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -15.293 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -554.215358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.215358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.383260 (E_RNA) where: Base-Base interactions energy: -377.328 where: short stacking energy: -166.973 Base-Backbone interact. energy: -0.998 local terms energy: -176.056382 where: bonds (distance) C4'-P energy: -27.474 bonds (distance) P-C4' energy: -39.248 flat angles C4'-P-C4' energy: -39.788 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -50.922 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: 186 Temperature: 0.950000 Total energy: -540.928373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.928373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.073333 (E_RNA) where: Base-Base interactions energy: -366.511 where: short stacking energy: -158.385 Base-Backbone interact. energy: -0.916 local terms energy: -173.646706 where: bonds (distance) C4'-P energy: -31.718 bonds (distance) P-C4' energy: -31.558 flat angles C4'-P-C4' energy: -36.194 flat angles P-C4'-P energy: -28.500 tors. eta vs tors. theta energy: -45.677 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: 7 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -504.779956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.779956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.150696 (E_RNA) where: Base-Base interactions energy: -362.421 where: short stacking energy: -152.768 Base-Backbone interact. energy: -0.461 local terms energy: -143.268542 where: bonds (distance) C4'-P energy: -28.464 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -33.212 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -33.870 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: 4, replica: 8 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -484.229116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.229116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.457509 (E_RNA) where: Base-Base interactions energy: -314.221 where: short stacking energy: -144.249 Base-Backbone interact. energy: -0.327 local terms energy: -169.909733 where: bonds (distance) C4'-P energy: -38.735 bonds (distance) P-C4' energy: -32.795 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -42.044 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -399.392837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.392837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.560381 (E_RNA) where: Base-Base interactions energy: -257.735 where: short stacking energy: -123.558 Base-Backbone interact. energy: -0.554 local terms energy: -141.272098 where: bonds (distance) C4'-P energy: -31.945 bonds (distance) P-C4' energy: -32.166 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -25.162 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -368.944567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.944567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.200930 (E_RNA) where: Base-Base interactions energy: -232.411 where: short stacking energy: -117.883 Base-Backbone interact. energy: 1.507 local terms energy: -138.296672 where: bonds (distance) C4'-P energy: -34.238 bonds (distance) P-C4' energy: -31.564 flat angles C4'-P-C4' energy: -29.222 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -24.796 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -399.048346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.048346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.170122 (E_RNA) where: Base-Base interactions energy: -240.651 where: short stacking energy: -129.857 Base-Backbone interact. energy: -0.053 local terms energy: -158.466544 where: bonds (distance) C4'-P energy: -30.566 bonds (distance) P-C4' energy: -36.498 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -38.409 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -360.175156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.175156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.264513 (E_RNA) where: Base-Base interactions energy: -220.882 where: short stacking energy: -97.777 Base-Backbone interact. energy: -0.077 local terms energy: -139.305508 where: bonds (distance) C4'-P energy: -25.182 bonds (distance) P-C4' energy: -33.584 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -24.165 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: 9, replica: 9 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -324.498259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.498259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.679626 (E_RNA) where: Base-Base interactions energy: -196.957 where: short stacking energy: -88.710 Base-Backbone interact. energy: -0.224 local terms energy: -127.498787 where: bonds (distance) C4'-P energy: -29.590 bonds (distance) P-C4' energy: -32.460 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -13.919 tors. eta vs tors. theta energy: -19.510 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: 10, replica: 1 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -316.704661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.704661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.961314 (E_RNA) where: Base-Base interactions energy: -207.213 where: short stacking energy: -92.829 Base-Backbone interact. energy: -0.545 local terms energy: -109.203145 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -25.791 flat angles P-C4'-P energy: -12.326 tors. eta vs tors. theta energy: -18.948 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -552.828905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.828905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.858342 (E_RNA) where: Base-Base interactions energy: -381.537 where: short stacking energy: -166.261 Base-Backbone interact. energy: -0.561 local terms energy: -170.760124 where: bonds (distance) C4'-P energy: -34.537 bonds (distance) P-C4' energy: -31.622 flat angles C4'-P-C4' energy: -41.195 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -44.355 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: 6 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -521.802105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.802105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.870068 (E_RNA) where: Base-Base interactions energy: -353.804 where: short stacking energy: -150.116 Base-Backbone interact. energy: -0.217 local terms energy: -167.849085 where: bonds (distance) C4'-P energy: -33.744 bonds (distance) P-C4' energy: -39.168 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -45.318 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -502.971893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.971893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.590622 (E_RNA) where: Base-Base interactions energy: -350.355 where: short stacking energy: -143.896 Base-Backbone interact. energy: -1.337 local terms energy: -151.899354 where: bonds (distance) C4'-P energy: -31.352 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -26.867 tors. eta vs tors. theta energy: -34.674 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -469.502489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.502489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.619396 (E_RNA) where: Base-Base interactions energy: -314.489 where: short stacking energy: -132.164 Base-Backbone interact. energy: -0.514 local terms energy: -154.616806 where: bonds (distance) C4'-P energy: -31.572 bonds (distance) P-C4' energy: -31.639 flat angles C4'-P-C4' energy: -33.201 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -37.227 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: 5 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -402.725249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.725249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.730295 (E_RNA) where: Base-Base interactions energy: -248.806 where: short stacking energy: -121.352 Base-Backbone interact. energy: 0.323 local terms energy: -154.247074 where: bonds (distance) C4'-P energy: -33.817 bonds (distance) P-C4' energy: -34.994 flat angles C4'-P-C4' energy: -38.977 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: -28.530 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -367.295577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.295577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.527572 (E_RNA) where: Base-Base interactions energy: -222.438 where: short stacking energy: -102.071 Base-Backbone interact. energy: -1.261 local terms energy: -143.829455 where: bonds (distance) C4'-P energy: -31.411 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -28.805 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -391.442771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.442771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.624855 (E_RNA) where: Base-Base interactions energy: -265.224 where: short stacking energy: -118.740 Base-Backbone interact. energy: -0.384 local terms energy: -126.017130 where: bonds (distance) C4'-P energy: -35.577 bonds (distance) P-C4' energy: -31.879 flat angles C4'-P-C4' energy: -20.891 flat angles P-C4'-P energy: -8.408 tors. eta vs tors. theta energy: -29.264 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: 2 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -363.661581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.661581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.918523 (E_RNA) where: Base-Base interactions energy: -229.795 where: short stacking energy: -111.376 Base-Backbone interact. energy: -0.205 local terms energy: -133.918089 where: bonds (distance) C4'-P energy: -29.052 bonds (distance) P-C4' energy: -31.673 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -15.528 tors. eta vs tors. theta energy: -29.320 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: 9, replica: 9 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -342.052322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.052322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.337045 (E_RNA) where: Base-Base interactions energy: -211.923 where: short stacking energy: -101.968 Base-Backbone interact. energy: -0.332 local terms energy: -130.082308 where: bonds (distance) C4'-P energy: -33.036 bonds (distance) P-C4' energy: -33.009 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -7.951 tors. eta vs tors. theta energy: -24.358 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: 10, replica: 1 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -333.374831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.374831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.409190 (E_RNA) where: Base-Base interactions energy: -206.204 where: short stacking energy: -87.919 Base-Backbone interact. energy: -0.628 local terms energy: -126.577332 where: bonds (distance) C4'-P energy: -30.923 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -9.906 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: 1, replica: 4 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -559.000479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.000479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.062319 (E_RNA) where: Base-Base interactions energy: -383.773 where: short stacking energy: -168.035 Base-Backbone interact. energy: -0.890 local terms energy: -174.399258 where: bonds (distance) C4'-P energy: -28.754 bonds (distance) P-C4' energy: -36.502 flat angles C4'-P-C4' energy: -37.824 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -48.305 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: 6 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -524.192613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.192613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.230820 (E_RNA) where: Base-Base interactions energy: -357.498 where: short stacking energy: -149.949 Base-Backbone interact. energy: -0.241 local terms energy: -166.491571 where: bonds (distance) C4'-P energy: -28.111 bonds (distance) P-C4' energy: -28.094 flat angles C4'-P-C4' energy: -38.227 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -49.298 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -506.660656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.660656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.394975 (E_RNA) where: Base-Base interactions energy: -337.729 where: short stacking energy: -148.809 Base-Backbone interact. energy: -1.761 local terms energy: -168.904943 where: bonds (distance) C4'-P energy: -31.563 bonds (distance) P-C4' energy: -29.627 flat angles C4'-P-C4' energy: -38.694 flat angles P-C4'-P energy: -30.536 tors. eta vs tors. theta energy: -38.485 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: 4, replica: 8 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -461.006918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.006918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.151384 (E_RNA) where: Base-Base interactions energy: -306.773 where: short stacking energy: -137.844 Base-Backbone interact. energy: -0.504 local terms energy: -153.874064 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -31.440 flat angles C4'-P-C4' energy: -36.897 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -37.768 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: 10 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -397.093335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.093335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.117909 (E_RNA) where: Base-Base interactions energy: -256.471 where: short stacking energy: -114.183 Base-Backbone interact. energy: -0.435 local terms energy: -140.212195 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -33.254 flat angles C4'-P-C4' energy: -35.484 flat angles P-C4'-P energy: -23.951 tors. eta vs tors. theta energy: -27.136 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -380.215545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.215545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.241674 (E_RNA) where: Base-Base interactions energy: -252.508 where: short stacking energy: -121.162 Base-Backbone interact. energy: -0.300 local terms energy: -127.434374 where: bonds (distance) C4'-P energy: -30.167 bonds (distance) P-C4' energy: -31.317 flat angles C4'-P-C4' energy: -22.188 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: -26.201 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -366.794639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.794639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.995949 (E_RNA) where: Base-Base interactions energy: -231.359 where: short stacking energy: -119.038 Base-Backbone interact. energy: -1.336 local terms energy: -134.300818 where: bonds (distance) C4'-P energy: -32.376 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -26.631 flat angles P-C4'-P energy: -18.091 tors. eta vs tors. theta energy: -28.060 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -353.359133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.359133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.375137 (E_RNA) where: Base-Base interactions energy: -215.328 where: short stacking energy: -100.316 Base-Backbone interact. energy: -0.504 local terms energy: -137.543356 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -32.358 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -25.091 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -352.862125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.862125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.175413 (E_RNA) where: Base-Base interactions energy: -211.309 where: short stacking energy: -99.091 Base-Backbone interact. energy: -1.024 local terms energy: -140.842967 where: bonds (distance) C4'-P energy: -34.060 bonds (distance) P-C4' energy: -34.658 flat angles C4'-P-C4' energy: -24.020 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -25.910 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -324.978945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.978945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.061882 (E_RNA) where: Base-Base interactions energy: -221.661 where: short stacking energy: -97.328 Base-Backbone interact. energy: -0.343 local terms energy: -103.057627 where: bonds (distance) C4'-P energy: -17.402 bonds (distance) P-C4' energy: -21.962 flat angles C4'-P-C4' energy: -27.210 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -16.290 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: 1, replica: 4 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -559.168787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.168787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.599675 (E_RNA) where: Base-Base interactions energy: -386.700 where: short stacking energy: -169.450 Base-Backbone interact. energy: -0.194 local terms energy: -172.706279 where: bonds (distance) C4'-P energy: -31.121 bonds (distance) P-C4' energy: -36.480 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -49.638 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -532.910087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.910087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.035677 (E_RNA) where: Base-Base interactions energy: -358.013 where: short stacking energy: -150.232 Base-Backbone interact. energy: 1.427 local terms energy: -176.448994 where: bonds (distance) C4'-P energy: -33.933 bonds (distance) P-C4' energy: -34.975 flat angles C4'-P-C4' energy: -33.669 flat angles P-C4'-P energy: -27.035 tors. eta vs tors. theta energy: -46.836 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -483.632885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.632885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.493230 (E_RNA) where: Base-Base interactions energy: -321.650 where: short stacking energy: -143.617 Base-Backbone interact. energy: -0.188 local terms energy: -162.655653 where: bonds (distance) C4'-P energy: -33.889 bonds (distance) P-C4' energy: -33.116 flat angles C4'-P-C4' energy: -36.206 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -34.123 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: 4, replica: 8 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -490.368772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.368772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.674915 (E_RNA) where: Base-Base interactions energy: -328.341 where: short stacking energy: -162.040 Base-Backbone interact. energy: -0.336 local terms energy: -161.998104 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -39.473 flat angles P-C4'-P energy: -26.225 tors. eta vs tors. theta energy: -44.331 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -400.291035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.291035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.526300 (E_RNA) where: Base-Base interactions energy: -240.991 where: short stacking energy: -131.699 Base-Backbone interact. energy: -1.099 local terms energy: -158.436004 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -36.488 flat angles C4'-P-C4' energy: -34.183 flat angles P-C4'-P energy: -26.612 tors. eta vs tors. theta energy: -35.774 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -394.771861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.771861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.843513 (E_RNA) where: Base-Base interactions energy: -246.934 where: short stacking energy: -122.222 Base-Backbone interact. energy: -0.113 local terms energy: -147.796509 where: bonds (distance) C4'-P energy: -29.498 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -35.857 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -357.661635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.661635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.359733 (E_RNA) where: Base-Base interactions energy: -213.256 where: short stacking energy: -113.042 Base-Backbone interact. energy: 0.667 local terms energy: -146.771142 where: bonds (distance) C4'-P energy: -31.780 bonds (distance) P-C4' energy: -31.588 flat angles C4'-P-C4' energy: -34.581 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -26.942 Dist. restrs. and SS energy: 1.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -377.035675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.035675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.106273 (E_RNA) where: Base-Base interactions energy: -250.882 where: short stacking energy: -103.051 Base-Backbone interact. energy: -0.406 local terms energy: -125.818321 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -27.115 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -14.358 tors. eta vs tors. theta energy: -28.548 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -341.444674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.444674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.796613 (E_RNA) where: Base-Base interactions energy: -206.251 where: short stacking energy: -99.589 Base-Backbone interact. energy: -0.081 local terms energy: -135.465262 where: bonds (distance) C4'-P energy: -23.728 bonds (distance) P-C4' energy: -31.094 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: -25.036 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -331.157734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.157734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.547022 (E_RNA) where: Base-Base interactions energy: -220.632 where: short stacking energy: -97.632 Base-Backbone interact. energy: 0.609 local terms energy: -111.523396 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -23.188 flat angles C4'-P-C4' energy: -27.914 flat angles P-C4'-P energy: -11.748 tors. eta vs tors. theta energy: -23.640 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -570.847296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.847296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.020914 (E_RNA) where: Base-Base interactions energy: -379.006 where: short stacking energy: -172.947 Base-Backbone interact. energy: -0.015 local terms energy: -192.000389 where: bonds (distance) C4'-P energy: -37.132 bonds (distance) P-C4' energy: -36.714 flat angles C4'-P-C4' energy: -36.683 flat angles P-C4'-P energy: -29.483 tors. eta vs tors. theta energy: -51.988 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -524.796249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.796249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.997126 (E_RNA) where: Base-Base interactions energy: -364.764 where: short stacking energy: -150.445 Base-Backbone interact. energy: -0.426 local terms energy: -159.807537 where: bonds (distance) C4'-P energy: -28.107 bonds (distance) P-C4' energy: -34.352 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -40.548 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -482.628246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.628246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.507251 (E_RNA) where: Base-Base interactions energy: -329.807 where: short stacking energy: -146.705 Base-Backbone interact. energy: -0.514 local terms energy: -153.185764 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -31.180 flat angles C4'-P-C4' energy: -34.149 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -38.217 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: 8 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -475.298025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.298025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.324048 (E_RNA) where: Base-Base interactions energy: -315.548 where: short stacking energy: -144.284 Base-Backbone interact. energy: -0.134 local terms energy: -159.641962 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -33.724 flat angles C4'-P-C4' energy: -35.529 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -38.326 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -414.268943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.268943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.387332 (E_RNA) where: Base-Base interactions energy: -262.632 where: short stacking energy: -123.850 Base-Backbone interact. energy: -0.140 local terms energy: -151.615698 where: bonds (distance) C4'-P energy: -31.473 bonds (distance) P-C4' energy: -32.647 flat angles C4'-P-C4' energy: -28.257 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -34.064 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: 6, replica: 10 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -385.837531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.837531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.935508 (E_RNA) where: Base-Base interactions energy: -244.420 where: short stacking energy: -119.972 Base-Backbone interact. energy: -0.292 local terms energy: -141.223689 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -32.882 flat angles C4'-P-C4' energy: -35.342 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: -30.730 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -361.446351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.446351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.725974 (E_RNA) where: Base-Base interactions energy: -225.990 where: short stacking energy: -109.873 Base-Backbone interact. energy: -0.293 local terms energy: -135.442949 where: bonds (distance) C4'-P energy: -29.469 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -25.904 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -340.457460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.457460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.683366 (E_RNA) where: Base-Base interactions energy: -205.307 where: short stacking energy: -88.552 Base-Backbone interact. energy: -0.628 local terms energy: -134.748445 where: bonds (distance) C4'-P energy: -32.668 bonds (distance) P-C4' energy: -30.331 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -17.815 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: 9, replica: 1 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -354.618116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.618116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.947408 (E_RNA) where: Base-Base interactions energy: -228.348 where: short stacking energy: -101.364 Base-Backbone interact. energy: -0.810 local terms energy: -125.790065 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -35.559 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -11.490 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: 10, replica: 2 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -338.155620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.155620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.349689 (E_RNA) where: Base-Base interactions energy: -216.818 where: short stacking energy: -95.175 Base-Backbone interact. energy: -0.162 local terms energy: -121.369812 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -17.992 tors. eta vs tors. theta energy: -25.078 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: 1, replica: 4 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -578.382543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.382543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.440120 (E_RNA) where: Base-Base interactions energy: -390.611 where: short stacking energy: -174.768 Base-Backbone interact. energy: -0.060 local terms energy: -187.768605 where: bonds (distance) C4'-P energy: -35.042 bonds (distance) P-C4' energy: -35.608 flat angles C4'-P-C4' energy: -38.513 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -52.770 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -508.410500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.410500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.713134 (E_RNA) where: Base-Base interactions energy: -350.356 where: short stacking energy: -146.607 Base-Backbone interact. energy: -0.180 local terms energy: -158.176358 where: bonds (distance) C4'-P energy: -29.428 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -35.542 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -39.081 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -454.596102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.596102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.916093 (E_RNA) where: Base-Base interactions energy: -308.241 where: short stacking energy: -132.877 Base-Backbone interact. energy: -0.037 local terms energy: -146.637904 where: bonds (distance) C4'-P energy: -29.205 bonds (distance) P-C4' energy: -33.372 flat angles C4'-P-C4' energy: -33.771 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -30.421 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: 8 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -480.586559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.586559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.765545 (E_RNA) where: Base-Base interactions energy: -324.536 where: short stacking energy: -147.117 Base-Backbone interact. energy: -0.018 local terms energy: -156.210954 where: bonds (distance) C4'-P energy: -31.995 bonds (distance) P-C4' energy: -31.070 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -38.562 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -426.173486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.173486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.310112 (E_RNA) where: Base-Base interactions energy: -288.018 where: short stacking energy: -139.632 Base-Backbone interact. energy: -0.435 local terms energy: -137.857557 where: bonds (distance) C4'-P energy: -24.672 bonds (distance) P-C4' energy: -33.264 flat angles C4'-P-C4' energy: -25.736 flat angles P-C4'-P energy: -18.051 tors. eta vs tors. theta energy: -36.135 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -386.285996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.285996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.496955 (E_RNA) where: Base-Base interactions energy: -241.151 where: short stacking energy: -117.600 Base-Backbone interact. energy: -0.243 local terms energy: -145.102681 where: bonds (distance) C4'-P energy: -27.997 bonds (distance) P-C4' energy: -37.383 flat angles C4'-P-C4' energy: -35.177 flat angles P-C4'-P energy: -16.402 tors. eta vs tors. theta energy: -28.144 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -370.566481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.566481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.666459 (E_RNA) where: Base-Base interactions energy: -231.526 where: short stacking energy: -101.379 Base-Backbone interact. energy: 0.275 local terms energy: -139.415204 where: bonds (distance) C4'-P energy: -26.592 bonds (distance) P-C4' energy: -37.328 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -24.137 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: 8, replica: 1 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -348.686453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.686453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.932283 (E_RNA) where: Base-Base interactions energy: -216.483 where: short stacking energy: -98.066 Base-Backbone interact. energy: -0.164 local terms energy: -132.285398 where: bonds (distance) C4'-P energy: -27.599 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -25.463 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: 9, replica: 5 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -330.186043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.186043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.216692 (E_RNA) where: Base-Base interactions energy: -209.617 where: short stacking energy: -77.171 Base-Backbone interact. energy: -1.571 local terms energy: -119.028758 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -36.491 flat angles C4'-P-C4' energy: -26.663 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -7.384 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -322.735049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.735049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.952203 (E_RNA) where: Base-Base interactions energy: -203.435 where: short stacking energy: -86.728 Base-Backbone interact. energy: 0.191 local terms energy: -119.708256 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -32.454 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -17.439 tors. eta vs tors. theta energy: -13.412 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: 1, replica: 4 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -575.755193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.755193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.070545 (E_RNA) where: Base-Base interactions energy: -386.405 where: short stacking energy: -167.196 Base-Backbone interact. energy: -0.534 local terms energy: -189.131528 where: bonds (distance) C4'-P energy: -36.528 bonds (distance) P-C4' energy: -36.870 flat angles C4'-P-C4' energy: -40.475 flat angles P-C4'-P energy: -25.985 tors. eta vs tors. theta energy: -49.274 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -517.939594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.939594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.052766 (E_RNA) where: Base-Base interactions energy: -351.656 where: short stacking energy: -146.600 Base-Backbone interact. energy: -0.193 local terms energy: -166.204118 where: bonds (distance) C4'-P energy: -29.660 bonds (distance) P-C4' energy: -33.280 flat angles C4'-P-C4' energy: -35.622 flat angles P-C4'-P energy: -29.336 tors. eta vs tors. theta energy: -38.305 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -498.398732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.398732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.700794 (E_RNA) where: Base-Base interactions energy: -327.901 where: short stacking energy: -149.680 Base-Backbone interact. energy: 0.571 local terms energy: -171.369922 where: bonds (distance) C4'-P energy: -29.614 bonds (distance) P-C4' energy: -33.502 flat angles C4'-P-C4' energy: -39.910 flat angles P-C4'-P energy: -27.234 tors. eta vs tors. theta energy: -41.110 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: 7 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -451.780756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.780756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.826368 (E_RNA) where: Base-Base interactions energy: -299.286 where: short stacking energy: -124.516 Base-Backbone interact. energy: -1.181 local terms energy: -151.359622 where: bonds (distance) C4'-P energy: -29.352 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -35.806 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -35.417 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -397.387371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.387371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.495476 (E_RNA) where: Base-Base interactions energy: -246.018 where: short stacking energy: -127.801 Base-Backbone interact. energy: -0.254 local terms energy: -151.223838 where: bonds (distance) C4'-P energy: -30.519 bonds (distance) P-C4' energy: -30.554 flat angles C4'-P-C4' energy: -35.294 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -31.983 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -384.876341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.876341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.936183 (E_RNA) where: Base-Base interactions energy: -229.927 where: short stacking energy: -113.932 Base-Backbone interact. energy: 0.585 local terms energy: -155.593909 where: bonds (distance) C4'-P energy: -35.499 bonds (distance) P-C4' energy: -31.892 flat angles C4'-P-C4' energy: -39.264 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -27.769 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: 7, replica: 1 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -361.194032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.194032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.270687 (E_RNA) where: Base-Base interactions energy: -217.045 where: short stacking energy: -100.962 Base-Backbone interact. energy: -0.226 local terms energy: -144.000499 where: bonds (distance) C4'-P energy: -31.732 bonds (distance) P-C4' energy: -32.537 flat angles C4'-P-C4' energy: -34.268 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -26.593 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: 8, replica: 10 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -343.735113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.735113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.797612 (E_RNA) where: Base-Base interactions energy: -219.323 where: short stacking energy: -104.720 Base-Backbone interact. energy: -0.246 local terms energy: -124.228283 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -31.782 flat angles C4'-P-C4' energy: -26.997 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -21.268 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: 9, replica: 2 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -335.458492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.458492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.833740 (E_RNA) where: Base-Base interactions energy: -216.734 where: short stacking energy: -97.309 Base-Backbone interact. energy: -0.519 local terms energy: -118.580793 where: bonds (distance) C4'-P energy: -30.582 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -23.262 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -18.346 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: 10, replica: 5 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -337.424706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.424706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.575345 (E_RNA) where: Base-Base interactions energy: -217.915 where: short stacking energy: -103.503 Base-Backbone interact. energy: -0.211 local terms energy: -119.449613 where: bonds (distance) C4'-P energy: -25.135 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -18.159 tors. eta vs tors. theta energy: -25.378 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: 1, replica: 4 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -566.660080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.660080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.869806 (E_RNA) where: Base-Base interactions energy: -394.958 where: short stacking energy: -180.858 Base-Backbone interact. energy: 0.731 local terms energy: -172.642616 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -35.848 flat angles C4'-P-C4' energy: -38.266 flat angles P-C4'-P energy: -26.505 tors. eta vs tors. theta energy: -48.814 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -516.807199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.807199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.879736 (E_RNA) where: Base-Base interactions energy: -342.889 where: short stacking energy: -151.432 Base-Backbone interact. energy: -0.749 local terms energy: -173.241350 where: bonds (distance) C4'-P energy: -33.240 bonds (distance) P-C4' energy: -34.286 flat angles C4'-P-C4' energy: -36.373 flat angles P-C4'-P energy: -28.887 tors. eta vs tors. theta energy: -40.456 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: 3, replica: 8 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -488.320278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.320278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.851784 (E_RNA) where: Base-Base interactions energy: -320.859 where: short stacking energy: -153.435 Base-Backbone interact. energy: 1.595 local terms energy: -169.587735 where: bonds (distance) C4'-P energy: -35.840 bonds (distance) P-C4' energy: -33.735 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -27.824 tors. eta vs tors. theta energy: -41.014 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -449.983908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.983908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.000046 (E_RNA) where: Base-Base interactions energy: -293.110 where: short stacking energy: -140.262 Base-Backbone interact. energy: -0.246 local terms energy: -156.644376 where: bonds (distance) C4'-P energy: -29.538 bonds (distance) P-C4' energy: -34.804 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -37.229 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -421.947386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.947386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.193973 (E_RNA) where: Base-Base interactions energy: -269.141 where: short stacking energy: -138.282 Base-Backbone interact. energy: 1.053 local terms energy: -154.105731 where: bonds (distance) C4'-P energy: -30.132 bonds (distance) P-C4' energy: -30.566 flat angles C4'-P-C4' energy: -36.734 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -33.831 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -366.763204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.763204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.775955 (E_RNA) where: Base-Base interactions energy: -225.349 where: short stacking energy: -97.980 Base-Backbone interact. energy: -1.345 local terms energy: -140.082133 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -29.284 flat angles C4'-P-C4' energy: -37.187 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -25.093 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -369.679430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.679430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.787701 (E_RNA) where: Base-Base interactions energy: -213.892 where: short stacking energy: -100.186 Base-Backbone interact. energy: -0.161 local terms energy: -155.734209 where: bonds (distance) C4'-P energy: -35.323 bonds (distance) P-C4' energy: -36.834 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -29.107 tors. eta vs tors. theta energy: -24.416 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -347.216904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.216904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.536413 (E_RNA) where: Base-Base interactions energy: -226.396 where: short stacking energy: -100.591 Base-Backbone interact. energy: -1.628 local terms energy: -119.512801 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -23.006 flat angles C4'-P-C4' energy: -36.835 flat angles P-C4'-P energy: -17.423 tors. eta vs tors. theta energy: -19.820 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: 9, replica: 2 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -338.799697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.799697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.079573 (E_RNA) where: Base-Base interactions energy: -212.657 where: short stacking energy: -92.682 Base-Backbone interact. energy: -1.050 local terms energy: -125.372555 where: bonds (distance) C4'-P energy: -31.713 bonds (distance) P-C4' energy: -30.135 flat angles C4'-P-C4' energy: -18.099 flat angles P-C4'-P energy: -25.713 tors. eta vs tors. theta energy: -19.712 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: 10, replica: 5 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -336.655507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.655507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.411875 (E_RNA) where: Base-Base interactions energy: -211.357 where: short stacking energy: -98.716 Base-Backbone interact. energy: -0.267 local terms energy: -125.787854 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -37.943 flat angles C4'-P-C4' energy: -23.282 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -20.722 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: 1, replica: 4 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -574.346790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.346790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.618442 (E_RNA) where: Base-Base interactions energy: -388.892 where: short stacking energy: -180.550 Base-Backbone interact. energy: -0.750 local terms energy: -184.977200 where: bonds (distance) C4'-P energy: -31.709 bonds (distance) P-C4' energy: -33.452 flat angles C4'-P-C4' energy: -35.047 flat angles P-C4'-P energy: -27.962 tors. eta vs tors. theta energy: -56.808 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: 6 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -518.906188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.906188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.233634 (E_RNA) where: Base-Base interactions energy: -355.622 where: short stacking energy: -151.979 Base-Backbone interact. energy: -0.296 local terms energy: -163.315771 where: bonds (distance) C4'-P energy: -30.832 bonds (distance) P-C4' energy: -33.514 flat angles C4'-P-C4' energy: -36.355 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -42.134 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -506.353356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.353356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.616843 (E_RNA) where: Base-Base interactions energy: -340.325 where: short stacking energy: -157.125 Base-Backbone interact. energy: -0.303 local terms energy: -165.988589 where: bonds (distance) C4'-P energy: -36.755 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -36.840 flat angles P-C4'-P energy: -27.812 tors. eta vs tors. theta energy: -42.322 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: 7 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -444.758427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.758427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.972508 (E_RNA) where: Base-Base interactions energy: -304.238 where: short stacking energy: -139.704 Base-Backbone interact. energy: -0.337 local terms energy: -140.396978 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -33.832 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -33.044 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -386.286674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.286674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.660159 (E_RNA) where: Base-Base interactions energy: -238.671 where: short stacking energy: -112.739 Base-Backbone interact. energy: -0.611 local terms energy: -147.378227 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -29.992 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -26.056 tors. eta vs tors. theta energy: -32.532 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -383.656214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.656214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.740095 (E_RNA) where: Base-Base interactions energy: -235.033 where: short stacking energy: -121.729 Base-Backbone interact. energy: -0.768 local terms energy: -147.938738 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -33.376 flat angles C4'-P-C4' energy: -33.921 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -31.676 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -364.285418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.285418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.507083 (E_RNA) where: Base-Base interactions energy: -229.261 where: short stacking energy: -114.171 Base-Backbone interact. energy: -0.045 local terms energy: -135.201950 where: bonds (distance) C4'-P energy: -27.615 bonds (distance) P-C4' energy: -30.404 flat angles C4'-P-C4' energy: -38.114 flat angles P-C4'-P energy: -13.571 tors. eta vs tors. theta energy: -25.498 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: 8, replica: 1 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -349.959780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.959780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.169889 (E_RNA) where: Base-Base interactions energy: -236.269 where: short stacking energy: -114.148 Base-Backbone interact. energy: -0.179 local terms energy: -113.721695 where: bonds (distance) C4'-P energy: -26.224 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -25.028 flat angles P-C4'-P energy: -13.333 tors. eta vs tors. theta energy: -23.658 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: 9, replica: 5 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -347.117706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.117706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.289838 (E_RNA) where: Base-Base interactions energy: -219.553 where: short stacking energy: -97.244 Base-Backbone interact. energy: 0.741 local terms energy: -128.477538 where: bonds (distance) C4'-P energy: -34.533 bonds (distance) P-C4' energy: -31.823 flat angles C4'-P-C4' energy: -17.394 flat angles P-C4'-P energy: -18.991 tors. eta vs tors. theta energy: -25.736 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: 10, replica: 2 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -326.026583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.026583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.489569 (E_RNA) where: Base-Base interactions energy: -219.548 where: short stacking energy: -103.547 Base-Backbone interact. energy: -0.391 local terms energy: -106.551456 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -27.218 flat angles C4'-P-C4' energy: -24.149 flat angles P-C4'-P energy: -6.421 tors. eta vs tors. theta energy: -24.611 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: 1, replica: 4 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -562.313829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.313829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.381404 (E_RNA) where: Base-Base interactions energy: -392.685 where: short stacking energy: -170.779 Base-Backbone interact. energy: -0.232 local terms energy: -169.464695 where: bonds (distance) C4'-P energy: -30.944 bonds (distance) P-C4' energy: -34.950 flat angles C4'-P-C4' energy: -38.083 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -45.977 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -515.393372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.393372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.660422 (E_RNA) where: Base-Base interactions energy: -333.666 where: short stacking energy: -145.648 Base-Backbone interact. energy: -0.546 local terms energy: -181.448667 where: bonds (distance) C4'-P energy: -34.726 bonds (distance) P-C4' energy: -38.483 flat angles C4'-P-C4' energy: -42.425 flat angles P-C4'-P energy: -29.140 tors. eta vs tors. theta energy: -36.675 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -493.778202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.778202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.849700 (E_RNA) where: Base-Base interactions energy: -318.758 where: short stacking energy: -143.793 Base-Backbone interact. energy: -0.668 local terms energy: -174.423526 where: bonds (distance) C4'-P energy: -34.403 bonds (distance) P-C4' energy: -29.141 flat angles C4'-P-C4' energy: -40.664 flat angles P-C4'-P energy: -26.118 tors. eta vs tors. theta energy: -44.097 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -468.384163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.384163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.583583 (E_RNA) where: Base-Base interactions energy: -320.057 where: short stacking energy: -133.914 Base-Backbone interact. energy: 0.310 local terms energy: -148.837160 where: bonds (distance) C4'-P energy: -26.514 bonds (distance) P-C4' energy: -37.631 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -34.301 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -384.380287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.380287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.603121 (E_RNA) where: Base-Base interactions energy: -236.778 where: short stacking energy: -105.130 Base-Backbone interact. energy: -1.309 local terms energy: -146.516361 where: bonds (distance) C4'-P energy: -34.389 bonds (distance) P-C4' energy: -38.449 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -23.587 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -381.179242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.179242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.481611 (E_RNA) where: Base-Base interactions energy: -240.017 where: short stacking energy: -121.081 Base-Backbone interact. energy: 1.356 local terms energy: -142.820745 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -33.534 flat angles C4'-P-C4' energy: -33.991 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -28.406 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: 7, replica: 10 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -365.951056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.951056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.150540 (E_RNA) where: Base-Base interactions energy: -229.105 where: short stacking energy: -114.500 Base-Backbone interact. energy: -0.623 local terms energy: -136.422552 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -27.797 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -26.313 tors. eta vs tors. theta energy: -23.600 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -362.033839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.033839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.149360 (E_RNA) where: Base-Base interactions energy: -230.080 where: short stacking energy: -115.514 Base-Backbone interact. energy: 0.115 local terms energy: -132.183982 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -32.674 flat angles C4'-P-C4' energy: -26.318 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -26.227 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -346.808592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.808592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.137551 (E_RNA) where: Base-Base interactions energy: -214.021 where: short stacking energy: -99.582 Base-Backbone interact. energy: -0.179 local terms energy: -132.937501 where: bonds (distance) C4'-P energy: -29.859 bonds (distance) P-C4' energy: -29.702 flat angles C4'-P-C4' energy: -33.347 flat angles P-C4'-P energy: -15.587 tors. eta vs tors. theta energy: -24.443 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: 10, replica: 2 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -340.970569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.970569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.031066 (E_RNA) where: Base-Base interactions energy: -210.087 where: short stacking energy: -99.542 Base-Backbone interact. energy: 4.454 local terms energy: -136.397944 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -33.929 flat angles C4'-P-C4' energy: -34.483 flat angles P-C4'-P energy: -17.492 tors. eta vs tors. theta energy: -27.555 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: 1, replica: 4 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -571.086075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.086075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.183854 (E_RNA) where: Base-Base interactions energy: -391.583 where: short stacking energy: -181.607 Base-Backbone interact. energy: 2.084 local terms energy: -181.685071 where: bonds (distance) C4'-P energy: -33.151 bonds (distance) P-C4' energy: -31.206 flat angles C4'-P-C4' energy: -40.701 flat angles P-C4'-P energy: -27.892 tors. eta vs tors. theta energy: -48.736 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -521.789439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.789439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.170623 (E_RNA) where: Base-Base interactions energy: -352.976 where: short stacking energy: -154.245 Base-Backbone interact. energy: -0.517 local terms energy: -168.677394 where: bonds (distance) C4'-P energy: -34.265 bonds (distance) P-C4' energy: -32.356 flat angles C4'-P-C4' energy: -34.770 flat angles P-C4'-P energy: -28.349 tors. eta vs tors. theta energy: -38.938 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -487.826855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.826855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.996213 (E_RNA) where: Base-Base interactions energy: -329.472 where: short stacking energy: -154.678 Base-Backbone interact. energy: 0.765 local terms energy: -159.288683 where: bonds (distance) C4'-P energy: -30.060 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -36.164 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -43.380 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: 4, replica: 7 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -427.635324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.635324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.864307 (E_RNA) where: Base-Base interactions energy: -274.716 where: short stacking energy: -134.671 Base-Backbone interact. energy: -0.075 local terms energy: -153.073681 where: bonds (distance) C4'-P energy: -29.905 bonds (distance) P-C4' energy: -36.036 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -35.334 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: 3 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -417.733265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.733265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.872736 (E_RNA) where: Base-Base interactions energy: -260.755 where: short stacking energy: -135.409 Base-Backbone interact. energy: -0.031 local terms energy: -157.086797 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -32.095 flat angles C4'-P-C4' energy: -38.736 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -35.930 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: 9 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -370.077718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.077718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.109768 (E_RNA) where: Base-Base interactions energy: -245.562 where: short stacking energy: -111.904 Base-Backbone interact. energy: -0.178 local terms energy: -124.369127 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -32.875 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -18.344 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -368.646781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.646781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.743429 (E_RNA) where: Base-Base interactions energy: -226.975 where: short stacking energy: -104.891 Base-Backbone interact. energy: 0.352 local terms energy: -142.121069 where: bonds (distance) C4'-P energy: -29.995 bonds (distance) P-C4' energy: -32.245 flat angles C4'-P-C4' energy: -34.679 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -25.008 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: 8, replica: 1 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -353.693427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.693427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.158620 (E_RNA) where: Base-Base interactions energy: -223.095 where: short stacking energy: -101.155 Base-Backbone interact. energy: -0.340 local terms energy: -130.723446 where: bonds (distance) C4'-P energy: -34.189 bonds (distance) P-C4' energy: -37.030 flat angles C4'-P-C4' energy: -23.485 flat angles P-C4'-P energy: -15.156 tors. eta vs tors. theta energy: -20.863 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -340.820556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.820556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.517429 (E_RNA) where: Base-Base interactions energy: -215.454 where: short stacking energy: -96.674 Base-Backbone interact. energy: -0.794 local terms energy: -125.269168 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -33.908 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -19.022 tors. eta vs tors. theta energy: -20.264 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: 10, replica: 5 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -333.670182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.670182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.836644 (E_RNA) where: Base-Base interactions energy: -212.846 where: short stacking energy: -94.565 Base-Backbone interact. energy: 0.040 local terms energy: -121.030308 where: bonds (distance) C4'-P energy: -32.540 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -17.002 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: 1, replica: 4 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -558.228886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.228886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.395975 (E_RNA) where: Base-Base interactions energy: -379.830 where: short stacking energy: -163.873 Base-Backbone interact. energy: 0.779 local terms energy: -179.344511 where: bonds (distance) C4'-P energy: -25.421 bonds (distance) P-C4' energy: -35.266 flat angles C4'-P-C4' energy: -38.125 flat angles P-C4'-P energy: -27.848 tors. eta vs tors. theta energy: -52.684 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -523.581955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.581955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.652631 (E_RNA) where: Base-Base interactions energy: -359.385 where: short stacking energy: -155.037 Base-Backbone interact. energy: 1.084 local terms energy: -165.352135 where: bonds (distance) C4'-P energy: -35.248 bonds (distance) P-C4' energy: -34.988 flat angles C4'-P-C4' energy: -34.160 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -38.115 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -487.331821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.331821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.517032 (E_RNA) where: Base-Base interactions energy: -310.625 where: short stacking energy: -142.730 Base-Backbone interact. energy: -0.030 local terms energy: -176.861768 where: bonds (distance) C4'-P energy: -37.881 bonds (distance) P-C4' energy: -33.727 flat angles C4'-P-C4' energy: -37.076 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -45.627 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -419.106228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.106228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.194641 (E_RNA) where: Base-Base interactions energy: -263.685 where: short stacking energy: -136.548 Base-Backbone interact. energy: 1.853 local terms energy: -157.363534 where: bonds (distance) C4'-P energy: -31.049 bonds (distance) P-C4' energy: -35.225 flat angles C4'-P-C4' energy: -33.149 flat angles P-C4'-P energy: -23.873 tors. eta vs tors. theta energy: -34.068 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -389.531198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.531198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.124839 (E_RNA) where: Base-Base interactions energy: -253.312 where: short stacking energy: -113.980 Base-Backbone interact. energy: -1.425 local terms energy: -135.387801 where: bonds (distance) C4'-P energy: -31.612 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -34.755 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -22.605 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: 197 Temperature: 1.150000 Total energy: -403.477279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.477279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.534540 (E_RNA) where: Base-Base interactions energy: -250.271 where: short stacking energy: -130.100 Base-Backbone interact. energy: -0.132 local terms energy: -153.131206 where: bonds (distance) C4'-P energy: -29.915 bonds (distance) P-C4' energy: -33.500 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -39.712 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -364.237029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.237029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.415767 (E_RNA) where: Base-Base interactions energy: -222.855 where: short stacking energy: -109.822 Base-Backbone interact. energy: -0.575 local terms energy: -140.986208 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -33.588 flat angles C4'-P-C4' energy: -34.976 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -29.728 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -360.586985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.586985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.750270 (E_RNA) where: Base-Base interactions energy: -216.235 where: short stacking energy: -97.070 Base-Backbone interact. energy: -0.489 local terms energy: -144.026087 where: bonds (distance) C4'-P energy: -31.699 bonds (distance) P-C4' energy: -35.800 flat angles C4'-P-C4' energy: -22.007 flat angles P-C4'-P energy: -29.321 tors. eta vs tors. theta energy: -25.199 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -345.483801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.483801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.739038 (E_RNA) where: Base-Base interactions energy: -220.162 where: short stacking energy: -95.899 Base-Backbone interact. energy: 0.779 local terms energy: -126.356077 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -36.328 flat angles P-C4'-P energy: -17.523 tors. eta vs tors. theta energy: -20.071 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -341.727313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.727313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.864813 (E_RNA) where: Base-Base interactions energy: -215.327 where: short stacking energy: -93.558 Base-Backbone interact. energy: -0.154 local terms energy: -126.383881 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -31.673 flat angles C4'-P-C4' energy: -19.425 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -25.175 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: 1, replica: 4 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -582.623655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.623655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.999494 (E_RNA) where: Base-Base interactions energy: -396.404 where: short stacking energy: -183.518 Base-Backbone interact. energy: -0.048 local terms energy: -186.547541 where: bonds (distance) C4'-P energy: -31.402 bonds (distance) P-C4' energy: -36.970 flat angles C4'-P-C4' energy: -37.900 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -56.450 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -522.705627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.705627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.757846 (E_RNA) where: Base-Base interactions energy: -352.645 where: short stacking energy: -159.374 Base-Backbone interact. energy: -0.644 local terms energy: -169.468710 where: bonds (distance) C4'-P energy: -29.428 bonds (distance) P-C4' energy: -35.957 flat angles C4'-P-C4' energy: -37.951 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -41.576 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: 3, replica: 8 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -488.423081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.423081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.877384 (E_RNA) where: Base-Base interactions energy: -324.172 where: short stacking energy: -148.262 Base-Backbone interact. energy: 0.583 local terms energy: -165.288818 where: bonds (distance) C4'-P energy: -31.392 bonds (distance) P-C4' energy: -31.231 flat angles C4'-P-C4' energy: -36.099 flat angles P-C4'-P energy: -26.342 tors. eta vs tors. theta energy: -40.224 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: 7 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -412.662770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.662770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.770750 (E_RNA) where: Base-Base interactions energy: -261.001 where: short stacking energy: -124.781 Base-Backbone interact. energy: 1.328 local terms energy: -153.097271 where: bonds (distance) C4'-P energy: -36.959 bonds (distance) P-C4' energy: -31.749 flat angles C4'-P-C4' energy: -38.117 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -24.941 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -383.798729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.798729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.886857 (E_RNA) where: Base-Base interactions energy: -232.776 where: short stacking energy: -114.896 Base-Backbone interact. energy: 0.789 local terms energy: -151.900242 where: bonds (distance) C4'-P energy: -32.204 bonds (distance) P-C4' energy: -34.103 flat angles C4'-P-C4' energy: -35.234 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -28.810 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -398.656630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.656630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.082904 (E_RNA) where: Base-Base interactions energy: -263.552 where: short stacking energy: -115.056 Base-Backbone interact. energy: -0.119 local terms energy: -135.411765 where: bonds (distance) C4'-P energy: -31.998 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -33.556 flat angles P-C4'-P energy: -14.714 tors. eta vs tors. theta energy: -29.817 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -371.846420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.846420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.995572 (E_RNA) where: Base-Base interactions energy: -235.240 where: short stacking energy: -118.560 Base-Backbone interact. energy: -0.398 local terms energy: -136.357765 where: bonds (distance) C4'-P energy: -25.893 bonds (distance) P-C4' energy: -32.361 flat angles C4'-P-C4' energy: -34.741 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -23.403 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -370.487804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.487804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.609074 (E_RNA) where: Base-Base interactions energy: -228.376 where: short stacking energy: -119.502 Base-Backbone interact. energy: -0.248 local terms energy: -141.985416 where: bonds (distance) C4'-P energy: -30.208 bonds (distance) P-C4' energy: -32.889 flat angles C4'-P-C4' energy: -35.026 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -23.944 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -334.601543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.601543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.075628 (E_RNA) where: Base-Base interactions energy: -215.081 where: short stacking energy: -99.142 Base-Backbone interact. energy: -0.649 local terms energy: -119.345873 where: bonds (distance) C4'-P energy: -21.878 bonds (distance) P-C4' energy: -31.286 flat angles C4'-P-C4' energy: -24.495 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -22.136 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -337.315665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.315665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.444635 (E_RNA) where: Base-Base interactions energy: -212.680 where: short stacking energy: -99.693 Base-Backbone interact. energy: 1.251 local terms energy: -126.015287 where: bonds (distance) C4'-P energy: -32.009 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -9.765 tors. eta vs tors. theta energy: -27.002 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: 1, replica: 4 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -575.352120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.352120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.436598 (E_RNA) where: Base-Base interactions energy: -384.175 where: short stacking energy: -164.542 Base-Backbone interact. energy: -0.140 local terms energy: -191.121336 where: bonds (distance) C4'-P energy: -33.676 bonds (distance) P-C4' energy: -36.794 flat angles C4'-P-C4' energy: -39.383 flat angles P-C4'-P energy: -29.050 tors. eta vs tors. theta energy: -52.219 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -528.409795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.409795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.762129 (E_RNA) where: Base-Base interactions energy: -363.349 where: short stacking energy: -159.608 Base-Backbone interact. energy: -0.312 local terms energy: -165.101043 where: bonds (distance) C4'-P energy: -28.298 bonds (distance) P-C4' energy: -37.833 flat angles C4'-P-C4' energy: -33.523 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -45.721 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: 8 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -497.516883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.516883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.600217 (E_RNA) where: Base-Base interactions energy: -327.715 where: short stacking energy: -155.453 Base-Backbone interact. energy: -0.318 local terms energy: -169.567754 where: bonds (distance) C4'-P energy: -34.407 bonds (distance) P-C4' energy: -34.190 flat angles C4'-P-C4' energy: -34.644 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -41.726 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -426.596907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.596907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.618672 (E_RNA) where: Base-Base interactions energy: -270.136 where: short stacking energy: -147.409 Base-Backbone interact. energy: -0.218 local terms energy: -156.264776 where: bonds (distance) C4'-P energy: -31.126 bonds (distance) P-C4' energy: -30.723 flat angles C4'-P-C4' energy: -36.247 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -34.954 Dist. restrs. and SS energy: 0.022 (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: 10 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -392.635121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.635121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.972846 (E_RNA) where: Base-Base interactions energy: -230.092 where: short stacking energy: -116.124 Base-Backbone interact. energy: -0.169 local terms energy: -162.711158 where: bonds (distance) C4'-P energy: -32.056 bonds (distance) P-C4' energy: -35.766 flat angles C4'-P-C4' energy: -33.751 flat angles P-C4'-P energy: -28.471 tors. eta vs tors. theta energy: -32.668 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -439.013614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.013614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.394901 (E_RNA) where: Base-Base interactions energy: -285.370 where: short stacking energy: -134.362 Base-Backbone interact. energy: -0.913 local terms energy: -153.112306 where: bonds (distance) C4'-P energy: -28.080 bonds (distance) P-C4' energy: -35.095 flat angles C4'-P-C4' energy: -38.425 flat angles P-C4'-P energy: -18.574 tors. eta vs tors. theta energy: -32.938 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: 199 Temperature: 1.200000 Total energy: -358.044603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.044603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.283737 (E_RNA) where: Base-Base interactions energy: -217.597 where: short stacking energy: -105.737 Base-Backbone interact. energy: 0.339 local terms energy: -141.025517 where: bonds (distance) C4'-P energy: -32.242 bonds (distance) P-C4' energy: -34.821 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -16.440 tors. eta vs tors. theta energy: -25.349 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: 8, replica: 1 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -347.480006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.480006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.218846 (E_RNA) where: Base-Base interactions energy: -219.447 where: short stacking energy: -107.168 Base-Backbone interact. energy: -0.156 local terms energy: -128.615944 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -33.993 flat angles C4'-P-C4' energy: -22.006 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -26.573 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: 9, replica: 2 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -369.940693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.940693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.083468 (E_RNA) where: Base-Base interactions energy: -235.437 where: short stacking energy: -105.720 Base-Backbone interact. energy: 0.835 local terms energy: -135.481437 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -33.213 flat angles C4'-P-C4' energy: -36.790 flat angles P-C4'-P energy: -14.001 tors. eta vs tors. theta energy: -25.471 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: 10, replica: 5 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -352.639160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.639160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.770427 (E_RNA) where: Base-Base interactions energy: -221.158 where: short stacking energy: -110.422 Base-Backbone interact. energy: -0.177 local terms energy: -131.434947 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -33.148 flat angles C4'-P-C4' energy: -25.590 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -26.784 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: 1, replica: 4 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -564.667589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.667589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.843626 (E_RNA) where: Base-Base interactions energy: -391.554 where: short stacking energy: -171.554 Base-Backbone interact. energy: -0.094 local terms energy: -173.195582 where: bonds (distance) C4'-P energy: -33.114 bonds (distance) P-C4' energy: -31.695 flat angles C4'-P-C4' energy: -37.211 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -52.855 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: 200 Temperature: 0.950000 Total energy: -515.675962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.675962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.889905 (E_RNA) where: Base-Base interactions energy: -339.077 where: short stacking energy: -140.283 Base-Backbone interact. energy: -0.889 local terms energy: -175.923953 where: bonds (distance) C4'-P energy: -39.573 bonds (distance) P-C4' energy: -30.144 flat angles C4'-P-C4' energy: -42.983 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -41.842 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: 200 Temperature: 1.000000 Total energy: -481.683792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.683792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.052401 (E_RNA) where: Base-Base interactions energy: -314.778 where: short stacking energy: -149.385 Base-Backbone interact. energy: -0.214 local terms energy: -167.060074 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -36.338 flat angles C4'-P-C4' energy: -36.715 flat angles P-C4'-P energy: -26.054 tors. eta vs tors. theta energy: -40.841 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -401.985502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.985502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.018615 (E_RNA) where: Base-Base interactions energy: -242.129 where: short stacking energy: -125.336 Base-Backbone interact. energy: -0.587 local terms energy: -159.302209 where: bonds (distance) C4'-P energy: -34.032 bonds (distance) P-C4' energy: -33.896 flat angles C4'-P-C4' energy: -37.118 flat angles P-C4'-P energy: -26.334 tors. eta vs tors. theta energy: -27.922 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -444.850411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.850411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.953309 (E_RNA) where: Base-Base interactions energy: -295.699 where: short stacking energy: -114.707 Base-Backbone interact. energy: -0.231 local terms energy: -149.023384 where: bonds (distance) C4'-P energy: -29.994 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -36.826 flat angles P-C4'-P energy: -27.441 tors. eta vs tors. theta energy: -27.424 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -384.884917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.884917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.942411 (E_RNA) where: Base-Base interactions energy: -249.034 where: short stacking energy: -111.729 Base-Backbone interact. energy: -0.094 local terms energy: -135.814030 where: bonds (distance) C4'-P energy: -35.363 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -23.125 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -371.392685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.392685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.897270 (E_RNA) where: Base-Base interactions energy: -232.518 where: short stacking energy: -105.403 Base-Backbone interact. energy: 0.113 local terms energy: -139.492439 where: bonds (distance) C4'-P energy: -32.951 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -35.798 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: -26.293 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -356.891538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.891538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.740338 (E_RNA) where: Base-Base interactions energy: -224.985 where: short stacking energy: -114.735 Base-Backbone interact. energy: 2.377 local terms energy: -135.132802 where: bonds (distance) C4'-P energy: -30.342 bonds (distance) P-C4' energy: -29.260 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -22.115 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -352.771015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.771015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.827537 (E_RNA) where: Base-Base interactions energy: -220.443 where: short stacking energy: -97.725 Base-Backbone interact. energy: -0.923 local terms energy: -131.461241 where: bonds (distance) C4'-P energy: -30.983 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -23.201 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -339.050741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.050741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.477631 (E_RNA) where: Base-Base interactions energy: -225.008 where: short stacking energy: -104.368 Base-Backbone interact. energy: 0.482 local terms energy: -114.952052 where: bonds (distance) C4'-P energy: -22.523 bonds (distance) P-C4' energy: -29.555 flat angles C4'-P-C4' energy: -23.346 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -17.344 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: 1, replica: 4 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -557.905046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.905046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.913395 (E_RNA) where: Base-Base interactions energy: -387.683 where: short stacking energy: -170.829 Base-Backbone interact. energy: -0.023 local terms energy: -170.207037 where: bonds (distance) C4'-P energy: -23.376 bonds (distance) P-C4' energy: -35.192 flat angles C4'-P-C4' energy: -37.552 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -48.180 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -518.815874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.815874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.260485 (E_RNA) where: Base-Base interactions energy: -351.879 where: short stacking energy: -145.781 Base-Backbone interact. energy: 0.317 local terms energy: -167.698622 where: bonds (distance) C4'-P energy: -27.900 bonds (distance) P-C4' energy: -34.737 flat angles C4'-P-C4' energy: -35.922 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -47.603 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -483.746690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.746690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.931412 (E_RNA) where: Base-Base interactions energy: -318.485 where: short stacking energy: -141.044 Base-Backbone interact. energy: -0.041 local terms energy: -165.405275 where: bonds (distance) C4'-P energy: -34.048 bonds (distance) P-C4' energy: -37.171 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -41.558 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -472.494760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.494760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.576593 (E_RNA) where: Base-Base interactions energy: -332.618 where: short stacking energy: -141.522 Base-Backbone interact. energy: -0.602 local terms energy: -139.356526 where: bonds (distance) C4'-P energy: -26.245 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -25.646 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -35.305 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -375.927336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.927336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.281626 (E_RNA) where: Base-Base interactions energy: -235.097 where: short stacking energy: -114.782 Base-Backbone interact. energy: -0.326 local terms energy: -140.858680 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -29.388 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -375.565237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.565237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.766436 (E_RNA) where: Base-Base interactions energy: -228.958 where: short stacking energy: -108.230 Base-Backbone interact. energy: -0.835 local terms energy: -145.972559 where: bonds (distance) C4'-P energy: -32.402 bonds (distance) P-C4' energy: -32.318 flat angles C4'-P-C4' energy: -25.337 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -33.451 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -370.256516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.256516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.221126 (E_RNA) where: Base-Base interactions energy: -235.950 where: short stacking energy: -118.103 Base-Backbone interact. energy: 1.523 local terms energy: -136.794635 where: bonds (distance) C4'-P energy: -15.179 bonds (distance) P-C4' energy: -30.060 flat angles C4'-P-C4' energy: -33.887 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -33.054 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -358.177116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.177116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.177116 (E_RNA) where: Base-Base interactions energy: -219.765 where: short stacking energy: -99.911 Base-Backbone interact. energy: -0.206 local terms energy: -138.206157 where: bonds (distance) C4'-P energy: -32.491 bonds (distance) P-C4' energy: -31.693 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -20.095 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: 9, replica: 9 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -335.819439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.819439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.954264 (E_RNA) where: Base-Base interactions energy: -204.540 where: short stacking energy: -84.647 Base-Backbone interact. energy: -0.220 local terms energy: -131.193827 where: bonds (distance) C4'-P energy: -34.150 bonds (distance) P-C4' energy: -31.840 flat angles C4'-P-C4' energy: -34.132 flat angles P-C4'-P energy: -19.775 tors. eta vs tors. theta energy: -11.296 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: 10, replica: 5 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -327.031832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.031832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.049814 (E_RNA) where: Base-Base interactions energy: -212.005 where: short stacking energy: -92.958 Base-Backbone interact. energy: 1.137 local terms energy: -116.182356 where: bonds (distance) C4'-P energy: -25.959 bonds (distance) P-C4' energy: -38.397 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -8.350 tors. eta vs tors. theta energy: -13.219 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -560.850661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.850661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.009318 (E_RNA) where: Base-Base interactions energy: -379.842 where: short stacking energy: -171.407 Base-Backbone interact. energy: -0.694 local terms energy: -180.472694 where: bonds (distance) C4'-P energy: -32.416 bonds (distance) P-C4' energy: -40.563 flat angles C4'-P-C4' energy: -40.582 flat angles P-C4'-P energy: -17.671 tors. eta vs tors. theta energy: -49.242 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -525.223715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.223715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.624964 (E_RNA) where: Base-Base interactions energy: -355.595 where: short stacking energy: -153.878 Base-Backbone interact. energy: -1.205 local terms energy: -168.824664 where: bonds (distance) C4'-P energy: -40.324 bonds (distance) P-C4' energy: -36.349 flat angles C4'-P-C4' energy: -35.296 flat angles P-C4'-P energy: -15.249 tors. eta vs tors. theta energy: -41.606 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -489.833883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.833883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.884541 (E_RNA) where: Base-Base interactions energy: -315.339 where: short stacking energy: -143.625 Base-Backbone interact. energy: -0.080 local terms energy: -174.465062 where: bonds (distance) C4'-P energy: -33.127 bonds (distance) P-C4' energy: -32.671 flat angles C4'-P-C4' energy: -40.566 flat angles P-C4'-P energy: -27.636 tors. eta vs tors. theta energy: -40.465 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -465.473447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.473447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.576696 (E_RNA) where: Base-Base interactions energy: -308.562 where: short stacking energy: -136.386 Base-Backbone interact. energy: -0.559 local terms energy: -157.456295 where: bonds (distance) C4'-P energy: -30.638 bonds (distance) P-C4' energy: -35.181 flat angles C4'-P-C4' energy: -33.812 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -32.348 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -392.157593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.157593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.206560 (E_RNA) where: Base-Base interactions energy: -240.927 where: short stacking energy: -122.083 Base-Backbone interact. energy: 2.617 local terms energy: -153.896590 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -37.303 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -32.802 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: 6, replica: 1 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -408.892097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.892097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.054001 (E_RNA) where: Base-Base interactions energy: -265.315 where: short stacking energy: -118.107 Base-Backbone interact. energy: 0.016 local terms energy: -143.755295 where: bonds (distance) C4'-P energy: -32.982 bonds (distance) P-C4' energy: -35.196 flat angles C4'-P-C4' energy: -37.720 flat angles P-C4'-P energy: -17.531 tors. eta vs tors. theta energy: -20.326 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: 7, replica: 10 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -380.574612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.574612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.661151 (E_RNA) where: Base-Base interactions energy: -235.526 where: short stacking energy: -114.124 Base-Backbone interact. energy: 0.184 local terms energy: -145.319937 where: bonds (distance) C4'-P energy: -27.718 bonds (distance) P-C4' energy: -32.603 flat angles C4'-P-C4' energy: -34.596 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -26.086 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: 8, replica: 2 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -343.837664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.837664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.067274 (E_RNA) where: Base-Base interactions energy: -211.826 where: short stacking energy: -102.469 Base-Backbone interact. energy: 2.039 local terms energy: -134.280743 where: bonds (distance) C4'-P energy: -24.113 bonds (distance) P-C4' energy: -33.676 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: -29.108 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: 9, replica: 9 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -337.174610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.174610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.185464 (E_RNA) where: Base-Base interactions energy: -209.659 where: short stacking energy: -94.040 Base-Backbone interact. energy: -0.573 local terms energy: -126.953418 where: bonds (distance) C4'-P energy: -28.356 bonds (distance) P-C4' energy: -36.305 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -13.557 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -325.725081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.725081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.741994 (E_RNA) where: Base-Base interactions energy: -206.579 where: short stacking energy: -94.621 Base-Backbone interact. energy: 0.378 local terms energy: -119.541531 where: bonds (distance) C4'-P energy: -29.320 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -15.043 tors. eta vs tors. theta energy: -19.697 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -563.279730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.279730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.394748 (E_RNA) where: Base-Base interactions energy: -391.752 where: short stacking energy: -172.945 Base-Backbone interact. energy: -0.524 local terms energy: -171.118509 where: bonds (distance) C4'-P energy: -35.605 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -40.980 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -48.078 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: 6 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -521.669852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.669852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.757692 (E_RNA) where: Base-Base interactions energy: -358.292 where: short stacking energy: -152.189 Base-Backbone interact. energy: -0.626 local terms energy: -162.839269 where: bonds (distance) C4'-P energy: -27.281 bonds (distance) P-C4' energy: -34.144 flat angles C4'-P-C4' energy: -37.777 flat angles P-C4'-P energy: -25.928 tors. eta vs tors. theta energy: -37.710 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: 3, replica: 8 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -515.055358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.055358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.131174 (E_RNA) where: Base-Base interactions energy: -341.304 where: short stacking energy: -166.026 Base-Backbone interact. energy: -0.081 local terms energy: -173.746217 where: bonds (distance) C4'-P energy: -27.507 bonds (distance) P-C4' energy: -35.108 flat angles C4'-P-C4' energy: -38.064 flat angles P-C4'-P energy: -26.644 tors. eta vs tors. theta energy: -46.423 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -501.874777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.874777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.186561 (E_RNA) where: Base-Base interactions energy: -331.754 where: short stacking energy: -134.282 Base-Backbone interact. energy: -0.405 local terms energy: -170.027021 where: bonds (distance) C4'-P energy: -38.862 bonds (distance) P-C4' energy: -30.962 flat angles C4'-P-C4' energy: -34.043 flat angles P-C4'-P energy: -27.778 tors. eta vs tors. theta energy: -38.382 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -420.780895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.780895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.392559 (E_RNA) where: Base-Base interactions energy: -269.748 where: short stacking energy: -146.322 Base-Backbone interact. energy: -1.988 local terms energy: -149.656790 where: bonds (distance) C4'-P energy: -20.506 bonds (distance) P-C4' energy: -29.373 flat angles C4'-P-C4' energy: -37.158 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -35.744 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -385.059071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.059071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.301852 (E_RNA) where: Base-Base interactions energy: -245.511 where: short stacking energy: -104.353 Base-Backbone interact. energy: -0.471 local terms energy: -139.319460 where: bonds (distance) C4'-P energy: -30.591 bonds (distance) P-C4' energy: -34.007 flat angles C4'-P-C4' energy: -26.705 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -25.787 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -365.469701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.469701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.562905 (E_RNA) where: Base-Base interactions energy: -233.366 where: short stacking energy: -108.879 Base-Backbone interact. energy: -0.200 local terms energy: -131.996778 where: bonds (distance) C4'-P energy: -29.651 bonds (distance) P-C4' energy: -31.241 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -21.676 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: 8, replica: 9 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -338.477110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.477110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.654021 (E_RNA) where: Base-Base interactions energy: -211.788 where: short stacking energy: -99.782 Base-Backbone interact. energy: -0.203 local terms energy: -126.663264 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -29.047 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -13.773 tors. eta vs tors. theta energy: -25.018 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: 9, replica: 2 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -342.652010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.652010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.802135 (E_RNA) where: Base-Base interactions energy: -214.419 where: short stacking energy: -92.315 Base-Backbone interact. energy: -0.584 local terms energy: -127.799183 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -30.176 flat angles C4'-P-C4' energy: -27.062 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -20.229 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: 10, replica: 5 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -337.479640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.479640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.714218 (E_RNA) where: Base-Base interactions energy: -210.055 where: short stacking energy: -81.849 Base-Backbone interact. energy: 0.490 local terms energy: -128.149341 where: bonds (distance) C4'-P energy: -35.493 bonds (distance) P-C4' energy: -31.373 flat angles C4'-P-C4' energy: -21.982 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -18.323 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -557.025363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.025363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.159450 (E_RNA) where: Base-Base interactions energy: -376.016 where: short stacking energy: -165.792 Base-Backbone interact. energy: -0.128 local terms energy: -181.016117 where: bonds (distance) C4'-P energy: -35.843 bonds (distance) P-C4' energy: -37.091 flat angles C4'-P-C4' energy: -37.869 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -48.192 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: 6 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -529.765487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.765487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.779357 (E_RNA) where: Base-Base interactions energy: -351.456 where: short stacking energy: -159.391 Base-Backbone interact. energy: -0.002 local terms energy: -178.320596 where: bonds (distance) C4'-P energy: -32.490 bonds (distance) P-C4' energy: -38.883 flat angles C4'-P-C4' energy: -39.181 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -46.874 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: 3, replica: 3 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -484.448873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.448873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.523176 (E_RNA) where: Base-Base interactions energy: -318.435 where: short stacking energy: -140.825 Base-Backbone interact. energy: -0.148 local terms energy: -165.940351 where: bonds (distance) C4'-P energy: -31.027 bonds (distance) P-C4' energy: -30.655 flat angles C4'-P-C4' energy: -41.047 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -38.549 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -473.583669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.583669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.338336 (E_RNA) where: Base-Base interactions energy: -305.609 where: short stacking energy: -135.196 Base-Backbone interact. energy: -0.121 local terms energy: -168.608712 where: bonds (distance) C4'-P energy: -34.166 bonds (distance) P-C4' energy: -33.054 flat angles C4'-P-C4' energy: -39.180 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -38.843 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: 1 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -389.904215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.904215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.915083 (E_RNA) where: Base-Base interactions energy: -234.979 where: short stacking energy: -119.911 Base-Backbone interact. energy: -0.348 local terms energy: -154.587503 where: bonds (distance) C4'-P energy: -30.022 bonds (distance) P-C4' energy: -33.926 flat angles C4'-P-C4' energy: -36.348 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -29.251 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -390.435810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.435810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.519484 (E_RNA) where: Base-Base interactions energy: -249.263 where: short stacking energy: -115.970 Base-Backbone interact. energy: -1.156 local terms energy: -140.100003 where: bonds (distance) C4'-P energy: -32.700 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -26.763 tors. eta vs tors. theta energy: -22.693 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -372.753760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.753760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.416912 (E_RNA) where: Base-Base interactions energy: -233.725 where: short stacking energy: -117.326 Base-Backbone interact. energy: -0.215 local terms energy: -139.476399 where: bonds (distance) C4'-P energy: -30.305 bonds (distance) P-C4' energy: -18.912 flat angles C4'-P-C4' energy: -37.359 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -28.768 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: 10 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -361.616050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.616050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.948711 (E_RNA) where: Base-Base interactions energy: -225.515 where: short stacking energy: -92.175 Base-Backbone interact. energy: -1.115 local terms energy: -135.319459 where: bonds (distance) C4'-P energy: -29.421 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -24.195 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -337.205397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.205397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.354743 (E_RNA) where: Base-Base interactions energy: -209.148 where: short stacking energy: -88.678 Base-Backbone interact. energy: -0.385 local terms energy: -127.821627 where: bonds (distance) C4'-P energy: -30.917 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -31.048 flat angles P-C4'-P energy: -18.649 tors. eta vs tors. theta energy: -20.456 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: 10, replica: 2 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -327.125181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.125181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.337167 (E_RNA) where: Base-Base interactions energy: -227.161 where: short stacking energy: -90.074 Base-Backbone interact. energy: -0.338 local terms energy: -99.838571 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -4.750 tors. eta vs tors. theta energy: -13.746 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: 1, replica: 4 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -574.251447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.251447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.755987 (E_RNA) where: Base-Base interactions energy: -396.737 where: short stacking energy: -175.052 Base-Backbone interact. energy: -0.189 local terms energy: -177.829999 where: bonds (distance) C4'-P energy: -31.289 bonds (distance) P-C4' energy: -33.719 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -26.007 tors. eta vs tors. theta energy: -54.520 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -524.680064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.680064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.728192 (E_RNA) where: Base-Base interactions energy: -357.020 where: short stacking energy: -161.884 Base-Backbone interact. energy: -0.014 local terms energy: -167.694345 where: bonds (distance) C4'-P energy: -35.917 bonds (distance) P-C4' energy: -37.959 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: -46.286 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -485.608829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.608829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.716437 (E_RNA) where: Base-Base interactions energy: -310.310 where: short stacking energy: -151.185 Base-Backbone interact. energy: -0.019 local terms energy: -175.387492 where: bonds (distance) C4'-P energy: -37.619 bonds (distance) P-C4' energy: -32.920 flat angles C4'-P-C4' energy: -38.666 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -46.788 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -410.289844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.289844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.343310 (E_RNA) where: Base-Base interactions energy: -258.523 where: short stacking energy: -123.945 Base-Backbone interact. energy: 1.200 local terms energy: -153.019564 where: bonds (distance) C4'-P energy: -30.190 bonds (distance) P-C4' energy: -32.987 flat angles C4'-P-C4' energy: -34.903 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -29.602 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -471.200891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.200891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.235908 (E_RNA) where: Base-Base interactions energy: -307.906 where: short stacking energy: -130.645 Base-Backbone interact. energy: 1.875 local terms energy: -165.204999 where: bonds (distance) C4'-P energy: -32.443 bonds (distance) P-C4' energy: -33.930 flat angles C4'-P-C4' energy: -37.582 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -36.973 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -390.789487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.789487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.942316 (E_RNA) where: Base-Base interactions energy: -252.365 where: short stacking energy: -114.544 Base-Backbone interact. energy: -0.165 local terms energy: -138.412526 where: bonds (distance) C4'-P energy: -24.564 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -34.572 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -30.555 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -356.146208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.146208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.320838 (E_RNA) where: Base-Base interactions energy: -215.588 where: short stacking energy: -101.116 Base-Backbone interact. energy: 0.516 local terms energy: -141.248578 where: bonds (distance) C4'-P energy: -31.703 bonds (distance) P-C4' energy: -32.512 flat angles C4'-P-C4' energy: -33.413 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -19.869 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -348.445212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.445212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.574573 (E_RNA) where: Base-Base interactions energy: -222.070 where: short stacking energy: -112.078 Base-Backbone interact. energy: -1.534 local terms energy: -124.970630 where: bonds (distance) C4'-P energy: -28.900 bonds (distance) P-C4' energy: -22.507 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -15.330 tors. eta vs tors. theta energy: -25.137 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: 9, replica: 10 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -338.961695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.961695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.214847 (E_RNA) where: Base-Base interactions energy: -205.445 where: short stacking energy: -84.671 Base-Backbone interact. energy: 0.682 local terms energy: -134.451336 where: bonds (distance) C4'-P energy: -30.484 bonds (distance) P-C4' energy: -41.001 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -16.838 tors. eta vs tors. theta energy: -15.718 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: 10, replica: 2 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -338.632271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.632271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.859765 (E_RNA) where: Base-Base interactions energy: -213.940 where: short stacking energy: -94.389 Base-Backbone interact. energy: -0.071 local terms energy: -124.848394 where: bonds (distance) C4'-P energy: -27.433 bonds (distance) P-C4' energy: -23.802 flat angles C4'-P-C4' energy: -27.351 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -22.064 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: 1, replica: 4 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -564.124499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.124499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.131926 (E_RNA) where: Base-Base interactions energy: -383.659 where: short stacking energy: -170.118 Base-Backbone interact. energy: -0.645 local terms energy: -179.827261 where: bonds (distance) C4'-P energy: -38.051 bonds (distance) P-C4' energy: -37.554 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -50.833 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -522.819017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.819017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.152827 (E_RNA) where: Base-Base interactions energy: -347.708 where: short stacking energy: -164.779 Base-Backbone interact. energy: -0.119 local terms energy: -175.326108 where: bonds (distance) C4'-P energy: -30.595 bonds (distance) P-C4' energy: -34.593 flat angles C4'-P-C4' energy: -38.367 flat angles P-C4'-P energy: -27.109 tors. eta vs tors. theta energy: -44.662 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -466.034274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.034274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.072850 (E_RNA) where: Base-Base interactions energy: -304.291 where: short stacking energy: -138.372 Base-Backbone interact. energy: -0.251 local terms energy: -161.529982 where: bonds (distance) C4'-P energy: -35.997 bonds (distance) P-C4' energy: -36.305 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -37.111 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: 206 Temperature: 1.050000 Total energy: -397.722023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.722023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.767285 (E_RNA) where: Base-Base interactions energy: -242.396 where: short stacking energy: -123.998 Base-Backbone interact. energy: -0.479 local terms energy: -154.892596 where: bonds (distance) C4'-P energy: -30.094 bonds (distance) P-C4' energy: -34.216 flat angles C4'-P-C4' energy: -39.732 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -29.943 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: 5, replica: 8 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -482.319262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.319262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.504983 (E_RNA) where: Base-Base interactions energy: -326.925 where: short stacking energy: -149.701 Base-Backbone interact. energy: -0.062 local terms energy: -155.518504 where: bonds (distance) C4'-P energy: -25.720 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -35.369 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -47.282 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -376.700275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.700275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.735035 (E_RNA) where: Base-Base interactions energy: -229.459 where: short stacking energy: -103.833 Base-Backbone interact. energy: 0.146 local terms energy: -147.422285 where: bonds (distance) C4'-P energy: -33.435 bonds (distance) P-C4' energy: -29.714 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -25.006 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -351.772688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.772688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.835283 (E_RNA) where: Base-Base interactions energy: -226.054 where: short stacking energy: -99.127 Base-Backbone interact. energy: -0.489 local terms energy: -125.292166 where: bonds (distance) C4'-P energy: -30.549 bonds (distance) P-C4' energy: -31.044 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -16.590 tors. eta vs tors. theta energy: -16.549 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: 8, replica: 5 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -344.889049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.889049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.936402 (E_RNA) where: Base-Base interactions energy: -214.904 where: short stacking energy: -109.560 Base-Backbone interact. energy: 0.729 local terms energy: -131.761604 where: bonds (distance) C4'-P energy: -36.163 bonds (distance) P-C4' energy: -31.244 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -16.228 tors. eta vs tors. theta energy: -18.290 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: 10 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -347.399037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.399037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.791864 (E_RNA) where: Base-Base interactions energy: -221.433 where: short stacking energy: -92.805 Base-Backbone interact. energy: -0.857 local terms energy: -125.502159 where: bonds (distance) C4'-P energy: -31.907 bonds (distance) P-C4' energy: -29.922 flat angles C4'-P-C4' energy: -22.677 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -22.869 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: 10, replica: 2 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -322.991215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.991215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.157526 (E_RNA) where: Base-Base interactions energy: -204.211 where: short stacking energy: -93.155 Base-Backbone interact. energy: 1.482 local terms energy: -120.427696 where: bonds (distance) C4'-P energy: -35.579 bonds (distance) P-C4' energy: -25.562 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -13.688 tors. eta vs tors. theta energy: -16.361 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: 1, replica: 4 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -582.622089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.622089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.663415 (E_RNA) where: Base-Base interactions energy: -395.443 where: short stacking energy: -182.749 Base-Backbone interact. energy: -0.134 local terms energy: -187.087104 where: bonds (distance) C4'-P energy: -35.246 bonds (distance) P-C4' energy: -32.231 flat angles C4'-P-C4' energy: -40.215 flat angles P-C4'-P energy: -27.227 tors. eta vs tors. theta energy: -52.168 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -512.188545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.188545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.193688 (E_RNA) where: Base-Base interactions energy: -340.414 where: short stacking energy: -157.711 Base-Backbone interact. energy: -0.273 local terms energy: -171.506949 where: bonds (distance) C4'-P energy: -35.148 bonds (distance) P-C4' energy: -35.789 flat angles C4'-P-C4' energy: -35.384 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -42.728 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -464.136371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.136371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.186840 (E_RNA) where: Base-Base interactions energy: -305.847 where: short stacking energy: -154.952 Base-Backbone interact. energy: -0.835 local terms energy: -157.504787 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -37.924 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -42.045 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: 8 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -480.409314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.409314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.464367 (E_RNA) where: Base-Base interactions energy: -315.268 where: short stacking energy: -137.281 Base-Backbone interact. energy: 0.117 local terms energy: -165.313056 where: bonds (distance) C4'-P energy: -30.475 bonds (distance) P-C4' energy: -33.211 flat angles C4'-P-C4' energy: -38.446 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -38.355 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -409.133145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.133145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.187420 (E_RNA) where: Base-Base interactions energy: -246.699 where: short stacking energy: -127.385 Base-Backbone interact. energy: -0.175 local terms energy: -162.313807 where: bonds (distance) C4'-P energy: -34.840 bonds (distance) P-C4' energy: -35.447 flat angles C4'-P-C4' energy: -36.051 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -33.006 Dist. restrs. and SS energy: 0.054 (S_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: 207 Temperature: 1.150000 Total energy: -379.479294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.479294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.583646 (E_RNA) where: Base-Base interactions energy: -245.289 where: short stacking energy: -125.489 Base-Backbone interact. energy: -0.726 local terms energy: -133.568652 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -31.115 flat angles C4'-P-C4' energy: -28.239 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -26.223 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -364.137102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.137102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.535954 (E_RNA) where: Base-Base interactions energy: -225.341 where: short stacking energy: -94.912 Base-Backbone interact. energy: -1.150 local terms energy: -138.045198 where: bonds (distance) C4'-P energy: -32.170 bonds (distance) P-C4' energy: -31.025 flat angles C4'-P-C4' energy: -35.331 flat angles P-C4'-P energy: -15.193 tors. eta vs tors. theta energy: -24.327 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -344.227679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.227679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.608477 (E_RNA) where: Base-Base interactions energy: -216.814 where: short stacking energy: -97.659 Base-Backbone interact. energy: -0.681 local terms energy: -129.114138 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -21.552 Dist. restrs. and SS energy: 2.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -336.307580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.307580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.771549 (E_RNA) where: Base-Base interactions energy: -204.549 where: short stacking energy: -94.231 Base-Backbone interact. energy: -1.173 local terms energy: -131.049609 where: bonds (distance) C4'-P energy: -31.928 bonds (distance) P-C4' energy: -26.157 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -20.585 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: 10, replica: 2 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -331.062757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.062757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.133509 (E_RNA) where: Base-Base interactions energy: -214.834 where: short stacking energy: -89.234 Base-Backbone interact. energy: -0.940 local terms energy: -115.359941 where: bonds (distance) C4'-P energy: -30.249 bonds (distance) P-C4' energy: -36.272 flat angles C4'-P-C4' energy: -19.516 flat angles P-C4'-P energy: -17.932 tors. eta vs tors. theta energy: -11.391 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -568.052073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.052073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.253902 (E_RNA) where: Base-Base interactions energy: -397.851 where: short stacking energy: -174.801 Base-Backbone interact. energy: 1.088 local terms energy: -171.491511 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -32.617 flat angles C4'-P-C4' energy: -37.360 flat angles P-C4'-P energy: -26.909 tors. eta vs tors. theta energy: -48.860 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: 6 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -536.909275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.909275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.934806 (E_RNA) where: Base-Base interactions energy: -365.563 where: short stacking energy: -148.139 Base-Backbone interact. energy: -0.347 local terms energy: -171.024619 where: bonds (distance) C4'-P energy: -33.945 bonds (distance) P-C4' energy: -34.266 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -43.832 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -478.314479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.314479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.838056 (E_RNA) where: Base-Base interactions energy: -314.270 where: short stacking energy: -137.672 Base-Backbone interact. energy: -0.063 local terms energy: -164.504607 where: bonds (distance) C4'-P energy: -33.865 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -37.990 flat angles P-C4'-P energy: -28.355 tors. eta vs tors. theta energy: -35.307 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -448.606517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.606517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.005790 (E_RNA) where: Base-Base interactions energy: -294.553 where: short stacking energy: -134.118 Base-Backbone interact. energy: -0.443 local terms energy: -154.010095 where: bonds (distance) C4'-P energy: -33.400 bonds (distance) P-C4' energy: -30.589 flat angles C4'-P-C4' energy: -37.126 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -35.715 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: 1 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -407.395541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.395541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.589134 (E_RNA) where: Base-Base interactions energy: -257.101 where: short stacking energy: -134.231 Base-Backbone interact. energy: -0.258 local terms energy: -150.230068 where: bonds (distance) C4'-P energy: -27.098 bonds (distance) P-C4' energy: -33.284 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -33.683 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: 7 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -363.400934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.400934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.456991 (E_RNA) where: Base-Base interactions energy: -220.264 where: short stacking energy: -100.444 Base-Backbone interact. energy: -1.392 local terms energy: -141.800933 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -36.143 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -27.892 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -365.192350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.192350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.589961 (E_RNA) where: Base-Base interactions energy: -224.971 where: short stacking energy: -110.061 Base-Backbone interact. energy: -0.664 local terms energy: -139.954628 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -33.562 flat angles C4'-P-C4' energy: -27.235 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -33.531 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: 10 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -369.152795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.152795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.241552 (E_RNA) where: Base-Base interactions energy: -231.129 where: short stacking energy: -106.612 Base-Backbone interact. energy: 2.265 local terms energy: -140.377098 where: bonds (distance) C4'-P energy: -33.263 bonds (distance) P-C4' energy: -29.227 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -13.404 tors. eta vs tors. theta energy: -34.332 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: 9, replica: 5 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -341.368530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.368530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.454314 (E_RNA) where: Base-Base interactions energy: -229.248 where: short stacking energy: -90.094 Base-Backbone interact. energy: 2.400 local terms energy: -114.605999 where: bonds (distance) C4'-P energy: -30.140 bonds (distance) P-C4' energy: -20.349 flat angles C4'-P-C4' energy: -25.765 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -12.923 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: 10, replica: 2 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -322.056600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.056600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.060885 (E_RNA) where: Base-Base interactions energy: -205.388 where: short stacking energy: -90.357 Base-Backbone interact. energy: -0.586 local terms energy: -116.086886 where: bonds (distance) C4'-P energy: -31.735 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -27.834 flat angles P-C4'-P energy: -13.357 tors. eta vs tors. theta energy: -14.874 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -575.252737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.252737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.273861 (E_RNA) where: Base-Base interactions energy: -387.854 where: short stacking energy: -173.536 Base-Backbone interact. energy: -0.555 local terms energy: -186.864195 where: bonds (distance) C4'-P energy: -37.951 bonds (distance) P-C4' energy: -39.859 flat angles C4'-P-C4' energy: -34.903 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -51.089 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -529.670070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.670070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.670070 (E_RNA) where: Base-Base interactions energy: -360.610 where: short stacking energy: -150.210 Base-Backbone interact. energy: -0.113 local terms energy: -168.946919 where: bonds (distance) C4'-P energy: -36.154 bonds (distance) P-C4' energy: -35.854 flat angles C4'-P-C4' energy: -34.805 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -37.360 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -482.004571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.004571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.255812 (E_RNA) where: Base-Base interactions energy: -323.418 where: short stacking energy: -145.685 Base-Backbone interact. energy: 1.586 local terms energy: -160.423100 where: bonds (distance) C4'-P energy: -31.920 bonds (distance) P-C4' energy: -35.346 flat angles C4'-P-C4' energy: -34.086 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -34.678 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: 3 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -450.834283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.834283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.943419 (E_RNA) where: Base-Base interactions energy: -299.254 where: short stacking energy: -137.305 Base-Backbone interact. energy: -1.463 local terms energy: -150.226553 where: bonds (distance) C4'-P energy: -31.869 bonds (distance) P-C4' energy: -30.069 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -33.670 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -394.082582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.082582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.242291 (E_RNA) where: Base-Base interactions energy: -234.488 where: short stacking energy: -115.595 Base-Backbone interact. energy: -0.264 local terms energy: -159.490814 where: bonds (distance) C4'-P energy: -34.680 bonds (distance) P-C4' energy: -36.442 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -31.627 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -373.138608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.138608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.282058 (E_RNA) where: Base-Base interactions energy: -222.787 where: short stacking energy: -118.578 Base-Backbone interact. energy: -0.638 local terms energy: -149.856913 where: bonds (distance) C4'-P energy: -29.809 bonds (distance) P-C4' energy: -29.796 flat angles C4'-P-C4' energy: -35.522 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -33.620 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: 7, replica: 7 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -351.701043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.701043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.308701 (E_RNA) where: Base-Base interactions energy: -208.133 where: short stacking energy: -97.924 Base-Backbone interact. energy: -0.707 local terms energy: -145.468327 where: bonds (distance) C4'-P energy: -32.464 bonds (distance) P-C4' energy: -33.470 flat angles C4'-P-C4' energy: -35.563 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -24.048 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: 10 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -354.754136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.754136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.757887 (E_RNA) where: Base-Base interactions energy: -232.521 where: short stacking energy: -103.974 Base-Backbone interact. energy: -0.332 local terms energy: -121.904596 where: bonds (distance) C4'-P energy: -29.913 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -16.160 tors. eta vs tors. theta energy: -21.095 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -335.652895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.652895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.918364 (E_RNA) where: Base-Base interactions energy: -206.569 where: short stacking energy: -81.605 Base-Backbone interact. energy: -0.679 local terms energy: -128.670648 where: bonds (distance) C4'-P energy: -28.656 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -34.581 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -17.571 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: 10, replica: 2 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -331.775544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.775544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.881001 (E_RNA) where: Base-Base interactions energy: -201.230 where: short stacking energy: -80.971 Base-Backbone interact. energy: -0.249 local terms energy: -130.402046 where: bonds (distance) C4'-P energy: -26.336 bonds (distance) P-C4' energy: -35.037 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -18.139 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -577.291356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.291356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.354474 (E_RNA) where: Base-Base interactions energy: -388.024 where: short stacking energy: -176.151 Base-Backbone interact. energy: -0.104 local terms energy: -189.226291 where: bonds (distance) C4'-P energy: -34.124 bonds (distance) P-C4' energy: -40.953 flat angles C4'-P-C4' energy: -37.256 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -53.638 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: 6 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -539.614310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.614310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.687920 (E_RNA) where: Base-Base interactions energy: -355.710 where: short stacking energy: -154.564 Base-Backbone interact. energy: -0.337 local terms energy: -183.640738 where: bonds (distance) C4'-P energy: -39.658 bonds (distance) P-C4' energy: -34.417 flat angles C4'-P-C4' energy: -38.168 flat angles P-C4'-P energy: -26.060 tors. eta vs tors. theta energy: -45.338 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -497.038863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.038863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.899993 (E_RNA) where: Base-Base interactions energy: -318.044 where: short stacking energy: -139.651 Base-Backbone interact. energy: -0.084 local terms energy: -179.772127 where: bonds (distance) C4'-P energy: -34.767 bonds (distance) P-C4' energy: -40.104 flat angles C4'-P-C4' energy: -40.476 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -43.244 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -439.116000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.116000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.214245 (E_RNA) where: Base-Base interactions energy: -287.660 where: short stacking energy: -127.689 Base-Backbone interact. energy: -0.500 local terms energy: -151.053269 where: bonds (distance) C4'-P energy: -30.967 bonds (distance) P-C4' energy: -29.461 flat angles C4'-P-C4' energy: -35.300 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -33.771 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -392.907704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.907704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.131390 (E_RNA) where: Base-Base interactions energy: -243.348 where: short stacking energy: -117.825 Base-Backbone interact. energy: -1.054 local terms energy: -148.729075 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -34.866 flat angles C4'-P-C4' energy: -37.627 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -30.437 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: 1 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -393.086758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.086758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.304953 (E_RNA) where: Base-Base interactions energy: -243.807 where: short stacking energy: -115.667 Base-Backbone interact. energy: 0.564 local terms energy: -150.061383 where: bonds (distance) C4'-P energy: -36.606 bonds (distance) P-C4' energy: -34.277 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -26.907 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -374.319923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.319923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.595551 (E_RNA) where: Base-Base interactions energy: -251.784 where: short stacking energy: -119.402 Base-Backbone interact. energy: -0.787 local terms energy: -122.024236 where: bonds (distance) C4'-P energy: -33.030 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -22.433 flat angles P-C4'-P energy: -9.582 tors. eta vs tors. theta energy: -29.456 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -354.783974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.783974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.868601 (E_RNA) where: Base-Base interactions energy: -229.989 where: short stacking energy: -96.978 Base-Backbone interact. energy: -0.709 local terms energy: -124.170349 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -23.006 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -22.863 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: 9, replica: 2 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -338.159949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.159949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.336774 (E_RNA) where: Base-Base interactions energy: -199.965 where: short stacking energy: -76.585 Base-Backbone interact. energy: 5.380 local terms energy: -143.752557 where: bonds (distance) C4'-P energy: -35.889 bonds (distance) P-C4' energy: -34.995 flat angles C4'-P-C4' energy: -38.115 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -12.570 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: 10, replica: 5 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -322.255316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.255316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.585035 (E_RNA) where: Base-Base interactions energy: -207.541 where: short stacking energy: -89.530 Base-Backbone interact. energy: -1.057 local terms energy: -113.987283 where: bonds (distance) C4'-P energy: -29.683 bonds (distance) P-C4' energy: -29.483 flat angles C4'-P-C4' energy: -21.057 flat angles P-C4'-P energy: -12.886 tors. eta vs tors. theta energy: -20.878 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: 1, replica: 4 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -565.132782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.132782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.349090 (E_RNA) where: Base-Base interactions energy: -385.426 where: short stacking energy: -171.788 Base-Backbone interact. energy: -0.358 local terms energy: -179.564460 where: bonds (distance) C4'-P energy: -30.867 bonds (distance) P-C4' energy: -34.102 flat angles C4'-P-C4' energy: -37.951 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -53.236 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: 6 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -522.761339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.761339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.761752 (E_RNA) where: Base-Base interactions energy: -351.805 where: short stacking energy: -160.766 Base-Backbone interact. energy: -0.675 local terms energy: -170.281514 where: bonds (distance) C4'-P energy: -29.917 bonds (distance) P-C4' energy: -32.416 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -26.724 tors. eta vs tors. theta energy: -48.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -495.527931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.527931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.588875 (E_RNA) where: Base-Base interactions energy: -320.066 where: short stacking energy: -139.170 Base-Backbone interact. energy: -0.063 local terms energy: -175.459553 where: bonds (distance) C4'-P energy: -35.116 bonds (distance) P-C4' energy: -34.132 flat angles C4'-P-C4' energy: -36.164 flat angles P-C4'-P energy: -26.853 tors. eta vs tors. theta energy: -43.195 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -444.128464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.128464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.208339 (E_RNA) where: Base-Base interactions energy: -281.651 where: short stacking energy: -116.704 Base-Backbone interact. energy: -2.406 local terms energy: -160.150993 where: bonds (distance) C4'-P energy: -29.896 bonds (distance) P-C4' energy: -35.146 flat angles C4'-P-C4' energy: -40.529 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -31.869 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: 5, replica: 9 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -380.083151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.083151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.314885 (E_RNA) where: Base-Base interactions energy: -232.992 where: short stacking energy: -101.246 Base-Backbone interact. energy: -0.437 local terms energy: -146.886575 where: bonds (distance) C4'-P energy: -36.066 bonds (distance) P-C4' energy: -35.609 flat angles C4'-P-C4' energy: -35.907 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -19.225 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -397.914483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.914483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.281207 (E_RNA) where: Base-Base interactions energy: -242.892 where: short stacking energy: -118.662 Base-Backbone interact. energy: -0.307 local terms energy: -155.081813 where: bonds (distance) C4'-P energy: -27.640 bonds (distance) P-C4' energy: -37.896 flat angles C4'-P-C4' energy: -38.260 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -25.681 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -364.611089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.611089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.821464 (E_RNA) where: Base-Base interactions energy: -227.015 where: short stacking energy: -104.876 Base-Backbone interact. energy: 1.705 local terms energy: -139.511534 where: bonds (distance) C4'-P energy: -25.736 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -36.044 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -22.492 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: 8, replica: 7 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -366.955058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.955058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.483862 (E_RNA) where: Base-Base interactions energy: -232.156 where: short stacking energy: -103.464 Base-Backbone interact. energy: -0.789 local terms energy: -134.539075 where: bonds (distance) C4'-P energy: -34.297 bonds (distance) P-C4' energy: -29.056 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -21.523 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: 9, replica: 2 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -335.041760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.041760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.408225 (E_RNA) where: Base-Base interactions energy: -217.924 where: short stacking energy: -101.070 Base-Backbone interact. energy: -0.904 local terms energy: -116.580462 where: bonds (distance) C4'-P energy: -23.273 bonds (distance) P-C4' energy: -31.740 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -14.551 tors. eta vs tors. theta energy: -15.078 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: 10, replica: 5 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -336.590043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.590043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.967413 (E_RNA) where: Base-Base interactions energy: -204.857 where: short stacking energy: -95.731 Base-Backbone interact. energy: -0.422 local terms energy: -131.688480 where: bonds (distance) C4'-P energy: -31.740 bonds (distance) P-C4' energy: -32.450 flat angles C4'-P-C4' energy: -24.792 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -21.811 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: 1, replica: 4 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -564.022652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.022652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.063388 (E_RNA) where: Base-Base interactions energy: -375.117 where: short stacking energy: -169.214 Base-Backbone interact. energy: -1.629 local terms energy: -187.317540 where: bonds (distance) C4'-P energy: -37.245 bonds (distance) P-C4' energy: -33.457 flat angles C4'-P-C4' energy: -41.060 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -52.062 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -540.842746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.842746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.852054 (E_RNA) where: Base-Base interactions energy: -365.285 where: short stacking energy: -157.921 Base-Backbone interact. energy: -0.277 local terms energy: -175.289981 where: bonds (distance) C4'-P energy: -31.430 bonds (distance) P-C4' energy: -32.827 flat angles C4'-P-C4' energy: -34.735 flat angles P-C4'-P energy: -28.601 tors. eta vs tors. theta energy: -47.697 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -489.724164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.724164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.839175 (E_RNA) where: Base-Base interactions energy: -317.945 where: short stacking energy: -137.180 Base-Backbone interact. energy: -0.162 local terms energy: -171.732242 where: bonds (distance) C4'-P energy: -36.405 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -35.667 flat angles P-C4'-P energy: -30.230 tors. eta vs tors. theta energy: -42.154 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -442.388669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.388669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.474330 (E_RNA) where: Base-Base interactions energy: -292.101 where: short stacking energy: -123.377 Base-Backbone interact. energy: 1.782 local terms energy: -152.154888 where: bonds (distance) C4'-P energy: -31.326 bonds (distance) P-C4' energy: -33.870 flat angles C4'-P-C4' energy: -38.220 flat angles P-C4'-P energy: -15.799 tors. eta vs tors. theta energy: -32.941 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -388.851938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.851938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.967624 (E_RNA) where: Base-Base interactions energy: -244.555 where: short stacking energy: -116.163 Base-Backbone interact. energy: -0.567 local terms energy: -143.844745 where: bonds (distance) C4'-P energy: -29.337 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -38.685 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -30.186 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -391.002818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.002818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.049036 (E_RNA) where: Base-Base interactions energy: -243.790 where: short stacking energy: -116.037 Base-Backbone interact. energy: -2.061 local terms energy: -145.197725 where: bonds (distance) C4'-P energy: -31.737 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -31.091 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -374.111690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.111690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.184063 (E_RNA) where: Base-Base interactions energy: -245.984 where: short stacking energy: -115.367 Base-Backbone interact. energy: -0.006 local terms energy: -128.193669 where: bonds (distance) C4'-P energy: -32.316 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -23.202 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: -24.024 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -343.942557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.942557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.953837 (E_RNA) where: Base-Base interactions energy: -220.270 where: short stacking energy: -95.684 Base-Backbone interact. energy: 2.255 local terms energy: -125.938710 where: bonds (distance) C4'-P energy: -35.546 bonds (distance) P-C4' energy: -21.566 flat angles C4'-P-C4' energy: -27.717 flat angles P-C4'-P energy: -18.204 tors. eta vs tors. theta energy: -22.906 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -363.149301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.149301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.415740 (E_RNA) where: Base-Base interactions energy: -242.393 where: short stacking energy: -94.109 Base-Backbone interact. energy: -0.806 local terms energy: -120.216991 where: bonds (distance) C4'-P energy: -29.275 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -17.887 tors. eta vs tors. theta energy: -16.784 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -341.606420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.606420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.738198 (E_RNA) where: Base-Base interactions energy: -217.620 where: short stacking energy: -107.949 Base-Backbone interact. energy: -0.770 local terms energy: -123.347782 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -27.030 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -28.316 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: 1, replica: 4 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -558.541852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.541852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.738529 (E_RNA) where: Base-Base interactions energy: -379.443 where: short stacking energy: -170.850 Base-Backbone interact. energy: -1.050 local terms energy: -178.246230 where: bonds (distance) C4'-P energy: -34.065 bonds (distance) P-C4' energy: -39.792 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -49.508 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -537.324792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.324792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.730284 (E_RNA) where: Base-Base interactions energy: -371.675 where: short stacking energy: -166.983 Base-Backbone interact. energy: -0.061 local terms energy: -165.994277 where: bonds (distance) C4'-P energy: -28.538 bonds (distance) P-C4' energy: -30.616 flat angles C4'-P-C4' energy: -37.354 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -48.434 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: 8 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -511.632669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.632669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.693195 (E_RNA) where: Base-Base interactions energy: -340.145 where: short stacking energy: -151.322 Base-Backbone interact. energy: -0.835 local terms energy: -170.713309 where: bonds (distance) C4'-P energy: -30.226 bonds (distance) P-C4' energy: -33.636 flat angles C4'-P-C4' energy: -36.071 flat angles P-C4'-P energy: -29.105 tors. eta vs tors. theta energy: -41.675 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -434.939820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.939820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.371325 (E_RNA) where: Base-Base interactions energy: -291.715 where: short stacking energy: -127.213 Base-Backbone interact. energy: 1.649 local terms energy: -145.304699 where: bonds (distance) C4'-P energy: -31.244 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -35.186 flat angles P-C4'-P energy: -12.755 tors. eta vs tors. theta energy: -35.761 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -399.004220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.004220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.031220 (E_RNA) where: Base-Base interactions energy: -247.340 where: short stacking energy: -136.797 Base-Backbone interact. energy: -0.989 local terms energy: -150.703152 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -33.939 flat angles C4'-P-C4' energy: -40.695 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -32.884 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: 6, replica: 9 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -392.373816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.373816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.592613 (E_RNA) where: Base-Base interactions energy: -246.741 where: short stacking energy: -123.513 Base-Backbone interact. energy: 0.036 local terms energy: -145.887376 where: bonds (distance) C4'-P energy: -33.095 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -37.406 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -28.935 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -351.858177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.858177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.000344 (E_RNA) where: Base-Base interactions energy: -218.837 where: short stacking energy: -113.671 Base-Backbone interact. energy: 3.582 local terms energy: -136.745290 where: bonds (distance) C4'-P energy: -32.193 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -27.722 flat angles P-C4'-P energy: -28.760 tors. eta vs tors. theta energy: -23.430 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -348.314256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.314256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.005289 (E_RNA) where: Base-Base interactions energy: -220.335 where: short stacking energy: -93.509 Base-Backbone interact. energy: -1.751 local terms energy: -126.919687 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -36.481 flat angles C4'-P-C4' energy: -23.822 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -18.665 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: 213 Temperature: 1.300000 Total energy: -339.098149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.098149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.184821 (E_RNA) where: Base-Base interactions energy: -215.483 where: short stacking energy: -98.807 Base-Backbone interact. energy: 0.384 local terms energy: -124.085844 where: bonds (distance) C4'-P energy: -25.802 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -27.852 flat angles P-C4'-P energy: -18.524 tors. eta vs tors. theta energy: -23.096 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: 10, replica: 2 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -328.006603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.006603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.161216 (E_RNA) where: Base-Base interactions energy: -207.055 where: short stacking energy: -101.171 Base-Backbone interact. energy: 1.273 local terms energy: -122.379182 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -24.599 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: 1, replica: 4 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -544.318386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.318386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.359061 (E_RNA) where: Base-Base interactions energy: -371.846 where: short stacking energy: -164.952 Base-Backbone interact. energy: -0.169 local terms energy: -172.343244 where: bonds (distance) C4'-P energy: -30.426 bonds (distance) P-C4' energy: -34.731 flat angles C4'-P-C4' energy: -38.720 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -43.581 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -524.674261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.674261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.677435 (E_RNA) where: Base-Base interactions energy: -347.058 where: short stacking energy: -139.563 Base-Backbone interact. energy: -0.012 local terms energy: -177.607060 where: bonds (distance) C4'-P energy: -38.403 bonds (distance) P-C4' energy: -35.623 flat angles C4'-P-C4' energy: -36.923 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -44.382 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -488.890846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.890846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.032213 (E_RNA) where: Base-Base interactions energy: -323.018 where: short stacking energy: -142.131 Base-Backbone interact. energy: -0.598 local terms energy: -165.416211 where: bonds (distance) C4'-P energy: -32.568 bonds (distance) P-C4' energy: -33.490 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -45.420 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: 3 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -444.125789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.125789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.194107 (E_RNA) where: Base-Base interactions energy: -294.339 where: short stacking energy: -122.555 Base-Backbone interact. energy: -2.221 local terms energy: -147.634469 where: bonds (distance) C4'-P energy: -31.803 bonds (distance) P-C4' energy: -34.654 flat angles C4'-P-C4' energy: -34.434 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -24.325 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: 5, replica: 9 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -379.804385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.804385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.824910 (E_RNA) where: Base-Base interactions energy: -245.934 where: short stacking energy: -113.694 Base-Backbone interact. energy: -0.276 local terms energy: -133.615079 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -32.819 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -22.321 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -365.214556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.214556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.216209 (E_RNA) where: Base-Base interactions energy: -225.502 where: short stacking energy: -96.925 Base-Backbone interact. energy: -0.654 local terms energy: -139.059663 where: bonds (distance) C4'-P energy: -29.535 bonds (distance) P-C4' energy: -33.633 flat angles C4'-P-C4' energy: -27.802 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -23.942 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -356.794474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.794474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.035045 (E_RNA) where: Base-Base interactions energy: -227.721 where: short stacking energy: -105.087 Base-Backbone interact. energy: -0.443 local terms energy: -128.870772 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: -30.442 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: 8, replica: 5 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -339.924389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.924389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.456095 (E_RNA) where: Base-Base interactions energy: -213.010 where: short stacking energy: -97.362 Base-Backbone interact. energy: -0.357 local terms energy: -127.088740 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -30.077 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -24.420 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: 9, replica: 2 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -346.391641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.391641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.578107 (E_RNA) where: Base-Base interactions energy: -208.018 where: short stacking energy: -99.134 Base-Backbone interact. energy: -0.202 local terms energy: -138.358490 where: bonds (distance) C4'-P energy: -30.607 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -35.055 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -22.953 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -346.229602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.229602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.861751 (E_RNA) where: Base-Base interactions energy: -220.890 where: short stacking energy: -109.237 Base-Backbone interact. energy: 2.250 local terms energy: -128.221697 where: bonds (distance) C4'-P energy: -30.182 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -13.405 tors. eta vs tors. theta energy: -29.719 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -579.047474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.047474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.103422 (E_RNA) where: Base-Base interactions energy: -393.319 where: short stacking energy: -185.113 Base-Backbone interact. energy: -0.740 local terms energy: -185.044600 where: bonds (distance) C4'-P energy: -34.782 bonds (distance) P-C4' energy: -36.615 flat angles C4'-P-C4' energy: -36.108 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -54.298 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -528.159220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.159220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.324681 (E_RNA) where: Base-Base interactions energy: -361.076 where: short stacking energy: -156.658 Base-Backbone interact. energy: -0.095 local terms energy: -167.153097 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -37.447 flat angles C4'-P-C4' energy: -36.506 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -45.530 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -496.078801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.078801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.189543 (E_RNA) where: Base-Base interactions energy: -334.296 where: short stacking energy: -157.765 Base-Backbone interact. energy: -0.183 local terms energy: -161.710824 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -33.416 flat angles C4'-P-C4' energy: -34.567 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -45.100 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: 9 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -395.476898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.476898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.508536 (E_RNA) where: Base-Base interactions energy: -247.840 where: short stacking energy: -108.210 Base-Backbone interact. energy: -0.570 local terms energy: -147.099348 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -36.393 flat angles C4'-P-C4' energy: -38.819 flat angles P-C4'-P energy: -17.385 tors. eta vs tors. theta energy: -25.291 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -455.814028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.814028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.935757 (E_RNA) where: Base-Base interactions energy: -301.591 where: short stacking energy: -142.576 Base-Backbone interact. energy: -1.175 local terms energy: -153.169975 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -28.306 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -43.106 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -376.421092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.421092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.427856 (E_RNA) where: Base-Base interactions energy: -232.287 where: short stacking energy: -116.030 Base-Backbone interact. energy: 1.197 local terms energy: -145.338202 where: bonds (distance) C4'-P energy: -36.064 bonds (distance) P-C4' energy: -33.223 flat angles C4'-P-C4' energy: -27.222 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -29.199 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -356.039386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.039386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.570734 (E_RNA) where: Base-Base interactions energy: -221.376 where: short stacking energy: -106.011 Base-Backbone interact. energy: -0.088 local terms energy: -135.106530 where: bonds (distance) C4'-P energy: -28.020 bonds (distance) P-C4' energy: -31.040 flat angles C4'-P-C4' energy: -36.757 flat angles P-C4'-P energy: -13.655 tors. eta vs tors. theta energy: -25.634 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: 8, replica: 2 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -341.262288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.262288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.523975 (E_RNA) where: Base-Base interactions energy: -208.659 where: short stacking energy: -93.040 Base-Backbone interact. energy: 0.007 local terms energy: -132.872407 where: bonds (distance) C4'-P energy: -30.378 bonds (distance) P-C4' energy: -35.007 flat angles C4'-P-C4' energy: -33.902 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -14.457 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: 9, replica: 5 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -330.937579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.937579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.936531 (E_RNA) where: Base-Base interactions energy: -204.669 where: short stacking energy: -102.502 Base-Backbone interact. energy: -0.791 local terms energy: -126.475725 where: bonds (distance) C4'-P energy: -25.661 bonds (distance) P-C4' energy: -29.321 flat angles C4'-P-C4' energy: -24.950 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -24.019 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: 10, replica: 1 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -331.288554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.288554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.485618 (E_RNA) where: Base-Base interactions energy: -207.800 where: short stacking energy: -98.569 Base-Backbone interact. energy: -1.497 local terms energy: -122.188614 where: bonds (distance) C4'-P energy: -25.835 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -25.119 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -23.413 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -580.804252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.804252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.986655 (E_RNA) where: Base-Base interactions energy: -392.485 where: short stacking energy: -176.269 Base-Backbone interact. energy: -1.551 local terms energy: -186.950764 where: bonds (distance) C4'-P energy: -32.548 bonds (distance) P-C4' energy: -38.595 flat angles C4'-P-C4' energy: -39.097 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -51.647 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: 6 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -541.493779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.493779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.500654 (E_RNA) where: Base-Base interactions energy: -367.875 where: short stacking energy: -147.123 Base-Backbone interact. energy: -0.095 local terms energy: -173.530511 where: bonds (distance) C4'-P energy: -31.574 bonds (distance) P-C4' energy: -32.976 flat angles C4'-P-C4' energy: -34.139 flat angles P-C4'-P energy: -29.744 tors. eta vs tors. theta energy: -45.098 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -500.203577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.203577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.412973 (E_RNA) where: Base-Base interactions energy: -326.527 where: short stacking energy: -151.477 Base-Backbone interact. energy: 0.914 local terms energy: -174.800167 where: bonds (distance) C4'-P energy: -35.844 bonds (distance) P-C4' energy: -34.442 flat angles C4'-P-C4' energy: -35.370 flat angles P-C4'-P energy: -29.441 tors. eta vs tors. theta energy: -39.704 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: 9 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -420.464028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.464028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.843505 (E_RNA) where: Base-Base interactions energy: -270.757 where: short stacking energy: -137.057 Base-Backbone interact. energy: 2.423 local terms energy: -152.509524 where: bonds (distance) C4'-P energy: -35.683 bonds (distance) P-C4' energy: -29.905 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -15.808 tors. eta vs tors. theta energy: -38.512 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -470.608036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.608036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.689412 (E_RNA) where: Base-Base interactions energy: -327.362 where: short stacking energy: -146.960 Base-Backbone interact. energy: -0.104 local terms energy: -143.223532 where: bonds (distance) C4'-P energy: -18.937 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -35.661 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -35.997 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -410.892014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.892014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.038313 (E_RNA) where: Base-Base interactions energy: -258.888 where: short stacking energy: -135.175 Base-Backbone interact. energy: -0.050 local terms energy: -152.099835 where: bonds (distance) C4'-P energy: -28.724 bonds (distance) P-C4' energy: -35.272 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -36.867 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -382.791602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.791602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.890685 (E_RNA) where: Base-Base interactions energy: -239.751 where: short stacking energy: -122.944 Base-Backbone interact. energy: -0.477 local terms energy: -142.662554 where: bonds (distance) C4'-P energy: -30.698 bonds (distance) P-C4' energy: -33.784 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -30.184 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -345.904659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.904659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.018470 (E_RNA) where: Base-Base interactions energy: -216.000 where: short stacking energy: -103.126 Base-Backbone interact. energy: -0.751 local terms energy: -129.267102 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -21.715 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -356.316033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.316033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.842827 (E_RNA) where: Base-Base interactions energy: -226.279 where: short stacking energy: -110.451 Base-Backbone interact. energy: -2.036 local terms energy: -128.528359 where: bonds (distance) C4'-P energy: -18.731 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -36.695 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -22.664 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: 10, replica: 5 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -322.878660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.878660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.426141 (E_RNA) where: Base-Base interactions energy: -203.646 where: short stacking energy: -84.156 Base-Backbone interact. energy: 0.434 local terms energy: -120.214381 where: bonds (distance) C4'-P energy: -27.163 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -28.126 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -18.873 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: 1, replica: 4 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -573.233055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.233055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.287419 (E_RNA) where: Base-Base interactions energy: -393.428 where: short stacking energy: -168.186 Base-Backbone interact. energy: -0.955 local terms energy: -178.905033 where: bonds (distance) C4'-P energy: -32.722 bonds (distance) P-C4' energy: -33.281 flat angles C4'-P-C4' energy: -36.447 flat angles P-C4'-P energy: -26.012 tors. eta vs tors. theta energy: -50.443 Dist. restrs. and SS energy: 0.054 (S_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: 217 Temperature: 0.950000 Total energy: -538.092697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.092697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.123047 (E_RNA) where: Base-Base interactions energy: -359.980 where: short stacking energy: -155.156 Base-Backbone interact. energy: -0.100 local terms energy: -178.042643 where: bonds (distance) C4'-P energy: -34.450 bonds (distance) P-C4' energy: -33.199 flat angles C4'-P-C4' energy: -40.057 flat angles P-C4'-P energy: -27.151 tors. eta vs tors. theta energy: -43.185 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: 3, replica: 8 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -486.350922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.350922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.525754 (E_RNA) where: Base-Base interactions energy: -325.266 where: short stacking energy: -146.585 Base-Backbone interact. energy: 0.952 local terms energy: -162.210921 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -36.316 flat angles C4'-P-C4' energy: -40.628 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -37.324 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -459.525234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.525234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.562357 (E_RNA) where: Base-Base interactions energy: -296.433 where: short stacking energy: -120.471 Base-Backbone interact. energy: -0.592 local terms energy: -162.537276 where: bonds (distance) C4'-P energy: -36.613 bonds (distance) P-C4' energy: -34.941 flat angles C4'-P-C4' energy: -38.507 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -29.320 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -393.954846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.954846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.013809 (E_RNA) where: Base-Base interactions energy: -250.676 where: short stacking energy: -117.944 Base-Backbone interact. energy: -0.311 local terms energy: -143.026841 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -37.385 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -31.333 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -421.420654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.420654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.048688 (E_RNA) where: Base-Base interactions energy: -273.641 where: short stacking energy: -150.567 Base-Backbone interact. energy: 0.253 local terms energy: -148.660907 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -32.243 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -44.627 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -370.478112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.478112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.784566 (E_RNA) where: Base-Base interactions energy: -241.170 where: short stacking energy: -108.473 Base-Backbone interact. energy: -0.251 local terms energy: -129.362768 where: bonds (distance) C4'-P energy: -31.324 bonds (distance) P-C4' energy: -34.460 flat angles C4'-P-C4' energy: -24.269 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -21.549 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: 1 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -345.509396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.509396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.574702 (E_RNA) where: Base-Base interactions energy: -218.281 where: short stacking energy: -102.757 Base-Backbone interact. energy: -0.255 local terms energy: -127.039068 where: bonds (distance) C4'-P energy: -26.192 bonds (distance) P-C4' energy: -29.126 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -11.828 tors. eta vs tors. theta energy: -29.870 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: 9, replica: 2 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -332.632833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.632833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.904803 (E_RNA) where: Base-Base interactions energy: -196.436 where: short stacking energy: -84.233 Base-Backbone interact. energy: -0.377 local terms energy: -136.091949 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -32.178 flat angles C4'-P-C4' energy: -35.104 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -19.882 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: 10, replica: 5 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -348.539121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.539121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.689674 (E_RNA) where: Base-Base interactions energy: -223.453 where: short stacking energy: -96.841 Base-Backbone interact. energy: -0.942 local terms energy: -124.295114 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -26.195 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -19.584 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: 1, replica: 4 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -565.246516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.246516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.326542 (E_RNA) where: Base-Base interactions energy: -387.708 where: short stacking energy: -173.000 Base-Backbone interact. energy: -0.654 local terms energy: -176.964640 where: bonds (distance) C4'-P energy: -33.937 bonds (distance) P-C4' energy: -34.656 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -26.716 tors. eta vs tors. theta energy: -49.305 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: 2, replica: 6 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -534.812517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.812517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.872118 (E_RNA) where: Base-Base interactions energy: -358.218 where: short stacking energy: -158.211 Base-Backbone interact. energy: -0.119 local terms energy: -176.535615 where: bonds (distance) C4'-P energy: -36.287 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -38.658 flat angles P-C4'-P energy: -31.562 tors. eta vs tors. theta energy: -43.178 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: 3 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -490.932283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.932283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.153258 (E_RNA) where: Base-Base interactions energy: -321.716 where: short stacking energy: -148.763 Base-Backbone interact. energy: -0.875 local terms energy: -168.562384 where: bonds (distance) C4'-P energy: -34.511 bonds (distance) P-C4' energy: -34.575 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -28.248 tors. eta vs tors. theta energy: -39.755 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: 8 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -475.623909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.623909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.862958 (E_RNA) where: Base-Base interactions energy: -321.387 where: short stacking energy: -149.003 Base-Backbone interact. energy: -0.265 local terms energy: -154.210469 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -31.498 flat angles C4'-P-C4' energy: -34.976 flat angles P-C4'-P energy: -26.266 tors. eta vs tors. theta energy: -34.150 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -392.695037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.695037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.413320 (E_RNA) where: Base-Base interactions energy: -255.191 where: short stacking energy: -113.765 Base-Backbone interact. energy: -0.891 local terms energy: -137.331176 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -33.560 flat angles C4'-P-C4' energy: -37.543 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: -21.200 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: 6, replica: 9 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -370.020602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.020602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.187054 (E_RNA) where: Base-Base interactions energy: -229.638 where: short stacking energy: -108.049 Base-Backbone interact. energy: -0.273 local terms energy: -140.276396 where: bonds (distance) C4'-P energy: -30.477 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -26.042 tors. eta vs tors. theta energy: -22.621 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -352.803862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.803862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.264763 (E_RNA) where: Base-Base interactions energy: -219.957 where: short stacking energy: -107.944 Base-Backbone interact. energy: -0.207 local terms energy: -133.100386 where: bonds (distance) C4'-P energy: -29.780 bonds (distance) P-C4' energy: -31.228 flat angles C4'-P-C4' energy: -25.524 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -23.521 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: 8, replica: 7 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -368.857745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.857745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.924572 (E_RNA) where: Base-Base interactions energy: -240.412 where: short stacking energy: -114.598 Base-Backbone interact. energy: -0.494 local terms energy: -128.018956 where: bonds (distance) C4'-P energy: -30.843 bonds (distance) P-C4' energy: -33.913 flat angles C4'-P-C4' energy: -26.197 flat angles P-C4'-P energy: -14.370 tors. eta vs tors. theta energy: -22.696 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -332.367915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.367915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.799275 (E_RNA) where: Base-Base interactions energy: -202.590 where: short stacking energy: -92.820 Base-Backbone interact. energy: 1.360 local terms energy: -131.568917 where: bonds (distance) C4'-P energy: -33.104 bonds (distance) P-C4' energy: -31.607 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -16.602 tors. eta vs tors. theta energy: -21.280 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -337.311319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.311319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.793733 (E_RNA) where: Base-Base interactions energy: -221.708 where: short stacking energy: -96.055 Base-Backbone interact. energy: -0.566 local terms energy: -115.520121 where: bonds (distance) C4'-P energy: -27.540 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -25.355 flat angles P-C4'-P energy: -15.925 tors. eta vs tors. theta energy: -22.878 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: 1, replica: 4 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -564.057404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.057404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.280899 (E_RNA) where: Base-Base interactions energy: -385.577 where: short stacking energy: -165.219 Base-Backbone interact. energy: 0.477 local terms energy: -179.180525 where: bonds (distance) C4'-P energy: -27.918 bonds (distance) P-C4' energy: -36.296 flat angles C4'-P-C4' energy: -39.810 flat angles P-C4'-P energy: -26.391 tors. eta vs tors. theta energy: -48.764 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -552.551381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.551381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.717528 (E_RNA) where: Base-Base interactions energy: -365.482 where: short stacking energy: -160.330 Base-Backbone interact. energy: -0.008 local terms energy: -187.228045 where: bonds (distance) C4'-P energy: -35.981 bonds (distance) P-C4' energy: -34.771 flat angles C4'-P-C4' energy: -40.581 flat angles P-C4'-P energy: -29.312 tors. eta vs tors. theta energy: -46.583 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: 3 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -504.287910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.287910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.336790 (E_RNA) where: Base-Base interactions energy: -328.322 where: short stacking energy: -150.654 Base-Backbone interact. energy: -0.032 local terms energy: -175.982384 where: bonds (distance) C4'-P energy: -38.004 bonds (distance) P-C4' energy: -30.553 flat angles C4'-P-C4' energy: -38.181 flat angles P-C4'-P energy: -28.824 tors. eta vs tors. theta energy: -40.420 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: 4, replica: 10 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -408.034483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.034483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.323606 (E_RNA) where: Base-Base interactions energy: -269.832 where: short stacking energy: -141.315 Base-Backbone interact. energy: 1.789 local terms energy: -140.280413 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -36.080 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -468.646433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.646433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.713868 (E_RNA) where: Base-Base interactions energy: -329.978 where: short stacking energy: -141.339 Base-Backbone interact. energy: -0.248 local terms energy: -138.487644 where: bonds (distance) C4'-P energy: -17.877 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -43.102 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -378.478212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.478212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.775752 (E_RNA) where: Base-Base interactions energy: -239.824 where: short stacking energy: -119.796 Base-Backbone interact. energy: -0.688 local terms energy: -138.262986 where: bonds (distance) C4'-P energy: -27.309 bonds (distance) P-C4' energy: -30.622 flat angles C4'-P-C4' energy: -33.536 flat angles P-C4'-P energy: -16.770 tors. eta vs tors. theta energy: -30.026 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -349.887267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.887267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.032227 (E_RNA) where: Base-Base interactions energy: -214.009 where: short stacking energy: -98.684 Base-Backbone interact. energy: -1.663 local terms energy: -134.360603 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -32.134 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -25.374 tors. eta vs tors. theta energy: -17.588 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: 8, replica: 5 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -348.877711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.877711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.549910 (E_RNA) where: Base-Base interactions energy: -218.717 where: short stacking energy: -105.374 Base-Backbone interact. energy: -0.393 local terms energy: -130.439415 where: bonds (distance) C4'-P energy: -30.881 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: -25.230 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -336.500376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.500376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.817726 (E_RNA) where: Base-Base interactions energy: -209.708 where: short stacking energy: -97.231 Base-Backbone interact. energy: -0.163 local terms energy: -126.946529 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -30.437 flat angles C4'-P-C4' energy: -34.944 flat angles P-C4'-P energy: -9.644 tors. eta vs tors. theta energy: -25.749 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -318.975123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.975123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.176647 (E_RNA) where: Base-Base interactions energy: -210.956 where: short stacking energy: -88.362 Base-Backbone interact. energy: -0.660 local terms energy: -107.560800 where: bonds (distance) C4'-P energy: -28.223 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: -4.643 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: 1, replica: 6 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -545.936755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.936755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.973624 (E_RNA) where: Base-Base interactions energy: -370.958 where: short stacking energy: -161.848 Base-Backbone interact. energy: -0.035 local terms energy: -174.980165 where: bonds (distance) C4'-P energy: -35.631 bonds (distance) P-C4' energy: -36.718 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -50.074 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: 4 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -554.003547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.003547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.003547 (E_RNA) where: Base-Base interactions energy: -382.734 where: short stacking energy: -156.378 Base-Backbone interact. energy: -0.781 local terms energy: -170.487767 where: bonds (distance) C4'-P energy: -37.247 bonds (distance) P-C4' energy: -29.510 flat angles C4'-P-C4' energy: -33.710 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -47.145 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -511.585557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.585557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.664883 (E_RNA) where: Base-Base interactions energy: -345.981 where: short stacking energy: -152.308 Base-Backbone interact. energy: -1.259 local terms energy: -164.425110 where: bonds (distance) C4'-P energy: -26.684 bonds (distance) P-C4' energy: -30.651 flat angles C4'-P-C4' energy: -36.770 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -46.394 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -407.679422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.679422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.820884 (E_RNA) where: Base-Base interactions energy: -256.984 where: short stacking energy: -118.804 Base-Backbone interact. energy: -0.318 local terms energy: -150.519401 where: bonds (distance) C4'-P energy: -27.391 bonds (distance) P-C4' energy: -34.830 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -25.901 tors. eta vs tors. theta energy: -29.361 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -471.331020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.331020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.907167 (E_RNA) where: Base-Base interactions energy: -317.072 where: short stacking energy: -144.012 Base-Backbone interact. energy: 0.077 local terms energy: -154.912465 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -34.210 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -36.987 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -376.377251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.377251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.377251 (E_RNA) where: Base-Base interactions energy: -235.548 where: short stacking energy: -109.907 Base-Backbone interact. energy: -0.533 local terms energy: -140.296402 where: bonds (distance) C4'-P energy: -30.375 bonds (distance) P-C4' energy: -34.497 flat angles C4'-P-C4' energy: -34.064 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -23.345 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: 7, replica: 5 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -357.628860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.628860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.976328 (E_RNA) where: Base-Base interactions energy: -227.544 where: short stacking energy: -119.928 Base-Backbone interact. energy: -0.939 local terms energy: -129.493049 where: bonds (distance) C4'-P energy: -29.338 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -13.133 tors. eta vs tors. theta energy: -31.869 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -340.106888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.106888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.227732 (E_RNA) where: Base-Base interactions energy: -217.559 where: short stacking energy: -113.206 Base-Backbone interact. energy: 2.913 local terms energy: -125.582148 where: bonds (distance) C4'-P energy: -28.878 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -28.348 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -22.182 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -354.384002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.384002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.659296 (E_RNA) where: Base-Base interactions energy: -221.319 where: short stacking energy: -104.866 Base-Backbone interact. energy: -0.273 local terms energy: -133.066556 where: bonds (distance) C4'-P energy: -31.939 bonds (distance) P-C4' energy: -32.784 flat angles C4'-P-C4' energy: -21.222 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -26.609 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: 10, replica: 7 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -321.827779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.827779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.119734 (E_RNA) where: Base-Base interactions energy: -208.290 where: short stacking energy: -79.729 Base-Backbone interact. energy: 0.481 local terms energy: -114.310949 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -40.530 flat angles C4'-P-C4' energy: -20.325 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -6.155 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: 1, replica: 6 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -544.921045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.921045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.011158 (E_RNA) where: Base-Base interactions energy: -354.843 where: short stacking energy: -153.136 Base-Backbone interact. energy: -0.725 local terms energy: -189.443478 where: bonds (distance) C4'-P energy: -39.054 bonds (distance) P-C4' energy: -31.705 flat angles C4'-P-C4' energy: -37.958 flat angles P-C4'-P energy: -33.068 tors. eta vs tors. theta energy: -47.659 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: 4 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -554.331482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.331482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.342283 (E_RNA) where: Base-Base interactions energy: -373.240 where: short stacking energy: -159.067 Base-Backbone interact. energy: -0.537 local terms energy: -180.564550 where: bonds (distance) C4'-P energy: -35.957 bonds (distance) P-C4' energy: -34.398 flat angles C4'-P-C4' energy: -37.637 flat angles P-C4'-P energy: -27.268 tors. eta vs tors. theta energy: -45.304 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -501.603252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.603252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.610806 (E_RNA) where: Base-Base interactions energy: -337.987 where: short stacking energy: -151.916 Base-Backbone interact. energy: -1.346 local terms energy: -162.277746 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -36.777 flat angles P-C4'-P energy: -26.664 tors. eta vs tors. theta energy: -43.087 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -455.776666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.776666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.024037 (E_RNA) where: Base-Base interactions energy: -305.742 where: short stacking energy: -141.729 Base-Backbone interact. energy: -0.012 local terms energy: -150.270987 where: bonds (distance) C4'-P energy: -26.965 bonds (distance) P-C4' energy: -33.951 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -35.336 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -421.848998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.848998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.926928 (E_RNA) where: Base-Base interactions energy: -271.015 where: short stacking energy: -130.611 Base-Backbone interact. energy: -0.602 local terms energy: -150.309756 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -37.421 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -38.731 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -380.165774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.165774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.698159 (E_RNA) where: Base-Base interactions energy: -244.373 where: short stacking energy: -114.200 Base-Backbone interact. energy: -0.961 local terms energy: -135.364011 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -36.774 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -19.970 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: 5 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -367.960524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.960524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.342961 (E_RNA) where: Base-Base interactions energy: -235.849 where: short stacking energy: -109.272 Base-Backbone interact. energy: 0.950 local terms energy: -133.443886 where: bonds (distance) C4'-P energy: -35.254 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -27.286 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -27.807 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -355.397098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.397098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.405873 (E_RNA) where: Base-Base interactions energy: -223.676 where: short stacking energy: -100.896 Base-Backbone interact. energy: 1.943 local terms energy: -133.672856 where: bonds (distance) C4'-P energy: -35.599 bonds (distance) P-C4' energy: -19.743 flat angles C4'-P-C4' energy: -20.687 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -33.732 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -323.719384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.719384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.809994 (E_RNA) where: Base-Base interactions energy: -208.500 where: short stacking energy: -91.181 Base-Backbone interact. energy: -0.814 local terms energy: -118.495699 where: bonds (distance) C4'-P energy: -26.369 bonds (distance) P-C4' energy: -20.137 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -21.354 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: 10, replica: 7 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -335.373819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.373819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.378082 (E_RNA) where: Base-Base interactions energy: -207.744 where: short stacking energy: -89.727 Base-Backbone interact. energy: -1.119 local terms energy: -126.515158 where: bonds (distance) C4'-P energy: -31.805 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -26.536 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -21.609 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -566.420045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.420045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.725220 (E_RNA) where: Base-Base interactions energy: -400.802 where: short stacking energy: -172.279 Base-Backbone interact. energy: 0.071 local terms energy: -165.994450 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -38.525 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -52.124 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: 6 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -544.176626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.176626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.193877 (E_RNA) where: Base-Base interactions energy: -358.944 where: short stacking energy: -155.871 Base-Backbone interact. energy: -0.683 local terms energy: -184.566460 where: bonds (distance) C4'-P energy: -31.486 bonds (distance) P-C4' energy: -39.776 flat angles C4'-P-C4' energy: -41.068 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -50.123 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -494.696319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.696319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.290473 (E_RNA) where: Base-Base interactions energy: -333.615 where: short stacking energy: -145.692 Base-Backbone interact. energy: -0.596 local terms energy: -161.079107 where: bonds (distance) C4'-P energy: -35.704 bonds (distance) P-C4' energy: -30.691 flat angles C4'-P-C4' energy: -34.210 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -36.368 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: 4, replica: 8 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -466.107259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.107259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.322788 (E_RNA) where: Base-Base interactions energy: -313.345 where: short stacking energy: -135.646 Base-Backbone interact. energy: -0.690 local terms energy: -152.287678 where: bonds (distance) C4'-P energy: -34.358 bonds (distance) P-C4' energy: -29.933 flat angles C4'-P-C4' energy: -33.894 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: -31.459 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: 9 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -381.955051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.955051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.023765 (E_RNA) where: Base-Base interactions energy: -233.895 where: short stacking energy: -110.759 Base-Backbone interact. energy: -0.274 local terms energy: -147.854679 where: bonds (distance) C4'-P energy: -35.322 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -33.415 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -28.527 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: 6, replica: 10 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -398.081034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.081034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.118155 (E_RNA) where: Base-Base interactions energy: -264.415 where: short stacking energy: -117.499 Base-Backbone interact. energy: -0.153 local terms energy: -133.550456 where: bonds (distance) C4'-P energy: -28.233 bonds (distance) P-C4' energy: -32.748 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -24.609 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -356.856346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.856346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.093368 (E_RNA) where: Base-Base interactions energy: -229.210 where: short stacking energy: -102.387 Base-Backbone interact. energy: -0.466 local terms energy: -127.416741 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -32.922 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -16.395 tors. eta vs tors. theta energy: -21.841 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: 8, replica: 5 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -355.042011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.042011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.107829 (E_RNA) where: Base-Base interactions energy: -220.188 where: short stacking energy: -100.373 Base-Backbone interact. energy: -0.495 local terms energy: -134.425004 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -35.433 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: -20.877 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -341.043526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.043526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.503148 (E_RNA) where: Base-Base interactions energy: -216.503 where: short stacking energy: -92.017 Base-Backbone interact. energy: -0.425 local terms energy: -124.575108 where: bonds (distance) C4'-P energy: -33.308 bonds (distance) P-C4' energy: -31.980 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -12.742 tors. eta vs tors. theta energy: -14.848 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: 10, replica: 1 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -314.314912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.314912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.669692 (E_RNA) where: Base-Base interactions energy: -199.629 where: short stacking energy: -92.575 Base-Backbone interact. energy: -0.331 local terms energy: -114.709781 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -28.932 flat angles P-C4'-P energy: -13.170 tors. eta vs tors. theta energy: -16.208 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: 1, replica: 4 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -566.003708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.003708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.017262 (E_RNA) where: Base-Base interactions energy: -384.238 where: short stacking energy: -166.622 Base-Backbone interact. energy: 0.739 local terms energy: -182.518846 where: bonds (distance) C4'-P energy: -31.185 bonds (distance) P-C4' energy: -36.962 flat angles C4'-P-C4' energy: -39.591 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -51.724 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: 6 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -533.554599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.554599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.605153 (E_RNA) where: Base-Base interactions energy: -359.529 where: short stacking energy: -158.832 Base-Backbone interact. energy: -0.219 local terms energy: -173.857450 where: bonds (distance) C4'-P energy: -31.249 bonds (distance) P-C4' energy: -31.289 flat angles C4'-P-C4' energy: -39.336 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -46.695 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -530.073490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.073490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.182018 (E_RNA) where: Base-Base interactions energy: -368.621 where: short stacking energy: -162.104 Base-Backbone interact. energy: 0.347 local terms energy: -161.908419 where: bonds (distance) C4'-P energy: -28.062 bonds (distance) P-C4' energy: -30.610 flat angles C4'-P-C4' energy: -36.351 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -48.601 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -473.692339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.692339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.748537 (E_RNA) where: Base-Base interactions energy: -305.335 where: short stacking energy: -133.848 Base-Backbone interact. energy: 0.256 local terms energy: -168.670023 where: bonds (distance) C4'-P energy: -34.065 bonds (distance) P-C4' energy: -35.049 flat angles C4'-P-C4' energy: -39.170 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -38.409 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -383.892233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.892233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.929407 (E_RNA) where: Base-Base interactions energy: -238.285 where: short stacking energy: -116.966 Base-Backbone interact. energy: 1.004 local terms energy: -146.648230 where: bonds (distance) C4'-P energy: -33.547 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -34.369 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: 6, replica: 2 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -386.422512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.422512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.753030 (E_RNA) where: Base-Base interactions energy: -235.500 where: short stacking energy: -125.461 Base-Backbone interact. energy: -0.232 local terms energy: -151.021347 where: bonds (distance) C4'-P energy: -36.284 bonds (distance) P-C4' energy: -34.840 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -28.134 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -386.615112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.615112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.659332 (E_RNA) where: Base-Base interactions energy: -245.870 where: short stacking energy: -127.104 Base-Backbone interact. energy: -0.259 local terms energy: -140.530743 where: bonds (distance) C4'-P energy: -34.680 bonds (distance) P-C4' energy: -27.683 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -15.513 tors. eta vs tors. theta energy: -29.497 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -344.367093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.367093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.623281 (E_RNA) where: Base-Base interactions energy: -223.880 where: short stacking energy: -102.730 Base-Backbone interact. energy: 6.982 local terms energy: -127.725389 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -24.970 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: 9, replica: 5 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -334.399771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.399771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.161002 (E_RNA) where: Base-Base interactions energy: -202.835 where: short stacking energy: -92.761 Base-Backbone interact. energy: -0.623 local terms energy: -131.702696 where: bonds (distance) C4'-P energy: -36.541 bonds (distance) P-C4' energy: -33.663 flat angles C4'-P-C4' energy: -22.105 flat angles P-C4'-P energy: -15.382 tors. eta vs tors. theta energy: -24.012 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: 10, replica: 1 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -331.413559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.413559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.564187 (E_RNA) where: Base-Base interactions energy: -206.944 where: short stacking energy: -88.823 Base-Backbone interact. energy: -0.912 local terms energy: -123.708807 where: bonds (distance) C4'-P energy: -32.504 bonds (distance) P-C4' energy: -30.029 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: -11.674 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: 1, replica: 4 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -565.289411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.289411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.397306 (E_RNA) where: Base-Base interactions energy: -386.644 where: short stacking energy: -170.084 Base-Backbone interact. energy: -0.661 local terms energy: -178.091940 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -36.970 flat angles C4'-P-C4' energy: -36.107 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -52.690 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -547.134800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.134800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.377804 (E_RNA) where: Base-Base interactions energy: -370.772 where: short stacking energy: -161.393 Base-Backbone interact. energy: 0.309 local terms energy: -176.914640 where: bonds (distance) C4'-P energy: -33.602 bonds (distance) P-C4' energy: -34.022 flat angles C4'-P-C4' energy: -35.880 flat angles P-C4'-P energy: -26.417 tors. eta vs tors. theta energy: -46.995 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -527.383424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.383424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.426530 (E_RNA) where: Base-Base interactions energy: -363.865 where: short stacking energy: -156.409 Base-Backbone interact. energy: -1.296 local terms energy: -162.264902 where: bonds (distance) C4'-P energy: -32.659 bonds (distance) P-C4' energy: -35.826 flat angles C4'-P-C4' energy: -26.959 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -45.898 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: 4, replica: 8 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -471.472683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.472683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.011380 (E_RNA) where: Base-Base interactions energy: -312.667 where: short stacking energy: -141.620 Base-Backbone interact. energy: -0.095 local terms energy: -159.249935 where: bonds (distance) C4'-P energy: -30.876 bonds (distance) P-C4' energy: -29.634 flat angles C4'-P-C4' energy: -38.171 flat angles P-C4'-P energy: -20.255 tors. eta vs tors. theta energy: -40.314 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: 2 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -382.972591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.972591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.091479 (E_RNA) where: Base-Base interactions energy: -234.470 where: short stacking energy: -114.401 Base-Backbone interact. energy: -0.783 local terms energy: -147.838266 where: bonds (distance) C4'-P energy: -30.256 bonds (distance) P-C4' energy: -30.198 flat angles C4'-P-C4' energy: -34.000 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -32.842 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: 9 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -388.301770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.301770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.587059 (E_RNA) where: Base-Base interactions energy: -241.753 where: short stacking energy: -131.875 Base-Backbone interact. energy: -0.097 local terms energy: -146.737867 where: bonds (distance) C4'-P energy: -31.345 bonds (distance) P-C4' energy: -34.895 flat angles C4'-P-C4' energy: -26.406 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -32.098 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: 7 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -354.020759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.020759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.298930 (E_RNA) where: Base-Base interactions energy: -221.982 where: short stacking energy: -107.820 Base-Backbone interact. energy: 1.177 local terms energy: -133.493783 where: bonds (distance) C4'-P energy: -31.096 bonds (distance) P-C4' energy: -32.202 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -22.280 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: 8, replica: 10 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -340.670781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.670781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.681420 (E_RNA) where: Base-Base interactions energy: -220.278 where: short stacking energy: -99.093 Base-Backbone interact. energy: -0.419 local terms energy: -119.983776 where: bonds (distance) C4'-P energy: -28.931 bonds (distance) P-C4' energy: -29.595 flat angles C4'-P-C4' energy: -23.936 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -18.808 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -335.091836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.091836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.017710 (E_RNA) where: Base-Base interactions energy: -205.104 where: short stacking energy: -102.065 Base-Backbone interact. energy: 0.870 local terms energy: -131.783739 where: bonds (distance) C4'-P energy: -30.044 bonds (distance) P-C4' energy: -31.189 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -17.030 tors. eta vs tors. theta energy: -24.352 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -329.662345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.662345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.202726 (E_RNA) where: Base-Base interactions energy: -208.396 where: short stacking energy: -91.113 Base-Backbone interact. energy: 0.049 local terms energy: -121.855580 where: bonds (distance) C4'-P energy: -20.680 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -26.167 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -24.337 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: 1, replica: 4 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -568.425212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.425212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.395999 (E_RNA) where: Base-Base interactions energy: -392.633 where: short stacking energy: -163.308 Base-Backbone interact. energy: -0.302 local terms energy: -176.460738 where: bonds (distance) C4'-P energy: -33.498 bonds (distance) P-C4' energy: -32.674 flat angles C4'-P-C4' energy: -37.438 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -47.226 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: 2, replica: 6 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -533.846232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.846232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.992324 (E_RNA) where: Base-Base interactions energy: -364.912 where: short stacking energy: -165.546 Base-Backbone interact. energy: -0.031 local terms energy: -169.049741 where: bonds (distance) C4'-P energy: -32.404 bonds (distance) P-C4' energy: -30.806 flat angles C4'-P-C4' energy: -38.052 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -44.102 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: 3 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -541.683560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.683560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.879629 (E_RNA) where: Base-Base interactions energy: -374.611 where: short stacking energy: -161.925 Base-Backbone interact. energy: 0.539 local terms energy: -167.807640 where: bonds (distance) C4'-P energy: -36.243 bonds (distance) P-C4' energy: -24.190 flat angles C4'-P-C4' energy: -35.853 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -46.089 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: 8 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -474.052591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.052591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.249058 (E_RNA) where: Base-Base interactions energy: -324.400 where: short stacking energy: -138.523 Base-Backbone interact. energy: 1.386 local terms energy: -151.234439 where: bonds (distance) C4'-P energy: -34.391 bonds (distance) P-C4' energy: -23.342 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -26.192 tors. eta vs tors. theta energy: -35.378 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: 2 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -387.861298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.861298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.930678 (E_RNA) where: Base-Base interactions energy: -238.267 where: short stacking energy: -112.964 Base-Backbone interact. energy: -0.221 local terms energy: -149.443444 where: bonds (distance) C4'-P energy: -36.513 bonds (distance) P-C4' energy: -34.788 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -13.368 tors. eta vs tors. theta energy: -32.054 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: 6, replica: 7 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -368.638032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.638032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.931002 (E_RNA) where: Base-Base interactions energy: -230.315 where: short stacking energy: -110.818 Base-Backbone interact. energy: -0.998 local terms energy: -137.617804 where: bonds (distance) C4'-P energy: -33.148 bonds (distance) P-C4' energy: -32.908 flat angles C4'-P-C4' energy: -26.773 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -23.364 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -382.378805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.378805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.735928 (E_RNA) where: Base-Base interactions energy: -248.158 where: short stacking energy: -121.001 Base-Backbone interact. energy: -0.149 local terms energy: -134.429440 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -32.646 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -26.482 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -348.008527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.008527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.155875 (E_RNA) where: Base-Base interactions energy: -219.917 where: short stacking energy: -102.745 Base-Backbone interact. energy: -0.126 local terms energy: -128.112180 where: bonds (distance) C4'-P energy: -31.616 bonds (distance) P-C4' energy: -31.555 flat angles C4'-P-C4' energy: -26.878 flat angles P-C4'-P energy: -14.606 tors. eta vs tors. theta energy: -23.458 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: 9, replica: 1 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -342.795953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.795953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.924572 (E_RNA) where: Base-Base interactions energy: -218.511 where: short stacking energy: -97.933 Base-Backbone interact. energy: -0.203 local terms energy: -124.210410 where: bonds (distance) C4'-P energy: -30.948 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -26.103 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -24.252 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: 10, replica: 5 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -343.943230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.943230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.006975 (E_RNA) where: Base-Base interactions energy: -216.607 where: short stacking energy: -107.971 Base-Backbone interact. energy: -0.314 local terms energy: -127.086831 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -31.944 flat angles C4'-P-C4' energy: -26.886 flat angles P-C4'-P energy: -14.428 tors. eta vs tors. theta energy: -27.329 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -569.397770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.397770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.435319 (E_RNA) where: Base-Base interactions energy: -385.371 where: short stacking energy: -177.738 Base-Backbone interact. energy: 0.242 local terms energy: -184.306229 where: bonds (distance) C4'-P energy: -29.187 bonds (distance) P-C4' energy: -41.185 flat angles C4'-P-C4' energy: -37.331 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -51.090 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -547.396397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.396397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.411702 (E_RNA) where: Base-Base interactions energy: -367.268 where: short stacking energy: -161.628 Base-Backbone interact. energy: -0.260 local terms energy: -179.883874 where: bonds (distance) C4'-P energy: -32.992 bonds (distance) P-C4' energy: -36.333 flat angles C4'-P-C4' energy: -35.063 flat angles P-C4'-P energy: -27.222 tors. eta vs tors. theta energy: -48.273 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -498.220158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.220158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.328647 (E_RNA) where: Base-Base interactions energy: -324.555 where: short stacking energy: -152.061 Base-Backbone interact. energy: 0.901 local terms energy: -174.674754 where: bonds (distance) C4'-P energy: -34.042 bonds (distance) P-C4' energy: -32.521 flat angles C4'-P-C4' energy: -36.869 flat angles P-C4'-P energy: -27.648 tors. eta vs tors. theta energy: -43.595 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -533.658101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.658101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.869312 (E_RNA) where: Base-Base interactions energy: -363.044 where: short stacking energy: -167.478 Base-Backbone interact. energy: -0.873 local terms energy: -169.952900 where: bonds (distance) C4'-P energy: -31.252 bonds (distance) P-C4' energy: -33.745 flat angles C4'-P-C4' energy: -34.499 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -45.939 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -410.279023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.279023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.408567 (E_RNA) where: Base-Base interactions energy: -258.691 where: short stacking energy: -113.994 Base-Backbone interact. energy: -0.808 local terms energy: -150.908901 where: bonds (distance) C4'-P energy: -31.555 bonds (distance) P-C4' energy: -32.344 flat angles C4'-P-C4' energy: -37.202 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -29.221 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: 2 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -364.325520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.325520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.375564 (E_RNA) where: Base-Base interactions energy: -230.839 where: short stacking energy: -100.684 Base-Backbone interact. energy: -0.300 local terms energy: -133.235904 where: bonds (distance) C4'-P energy: -29.591 bonds (distance) P-C4' energy: -30.029 flat angles C4'-P-C4' energy: -34.984 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: -21.096 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: 7, replica: 9 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -368.223232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.223232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.406450 (E_RNA) where: Base-Base interactions energy: -239.242 where: short stacking energy: -117.030 Base-Backbone interact. energy: -0.144 local terms energy: -129.020349 where: bonds (distance) C4'-P energy: -32.478 bonds (distance) P-C4' energy: -32.687 flat angles C4'-P-C4' energy: -24.389 flat angles P-C4'-P energy: -10.908 tors. eta vs tors. theta energy: -28.559 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: 8, replica: 10 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -346.852446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.852446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.979799 (E_RNA) where: Base-Base interactions energy: -221.729 where: short stacking energy: -103.635 Base-Backbone interact. energy: -0.532 local terms energy: -124.719283 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -22.143 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: 9, replica: 5 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -349.896055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.896055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.373690 (E_RNA) where: Base-Base interactions energy: -214.973 where: short stacking energy: -104.759 Base-Backbone interact. energy: -0.177 local terms energy: -135.224230 where: bonds (distance) C4'-P energy: -35.359 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -35.406 flat angles P-C4'-P energy: -16.982 tors. eta vs tors. theta energy: -22.781 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: 10, replica: 1 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -325.111646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.111646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.282159 (E_RNA) where: Base-Base interactions energy: -213.063 where: short stacking energy: -102.364 Base-Backbone interact. energy: -0.354 local terms energy: -111.865585 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -22.526 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -16.938 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: 1, replica: 4 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -572.269225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.269225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.479850 (E_RNA) where: Base-Base interactions energy: -391.029 where: short stacking energy: -179.739 Base-Backbone interact. energy: -0.204 local terms energy: -181.246782 where: bonds (distance) C4'-P energy: -29.027 bonds (distance) P-C4' energy: -35.481 flat angles C4'-P-C4' energy: -36.716 flat angles P-C4'-P energy: -29.057 tors. eta vs tors. theta energy: -50.967 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -535.250191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.250191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.424359 (E_RNA) where: Base-Base interactions energy: -362.534 where: short stacking energy: -164.477 Base-Backbone interact. energy: -0.102 local terms energy: -172.788037 where: bonds (distance) C4'-P energy: -29.780 bonds (distance) P-C4' energy: -34.574 flat angles C4'-P-C4' energy: -34.694 flat angles P-C4'-P energy: -27.651 tors. eta vs tors. theta energy: -46.088 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -504.570161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.570161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.814712 (E_RNA) where: Base-Base interactions energy: -329.075 where: short stacking energy: -155.600 Base-Backbone interact. energy: -0.239 local terms energy: -175.500732 where: bonds (distance) C4'-P energy: -31.366 bonds (distance) P-C4' energy: -33.446 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -52.135 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: 227 Temperature: 1.050000 Total energy: -511.284619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.284619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.937213 (E_RNA) where: Base-Base interactions energy: -341.007 where: short stacking energy: -147.217 Base-Backbone interact. energy: -0.163 local terms energy: -170.767235 where: bonds (distance) C4'-P energy: -36.651 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -38.919 flat angles P-C4'-P energy: -25.947 tors. eta vs tors. theta energy: -40.795 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: 5, replica: 7 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -402.520112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.520112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.573363 (E_RNA) where: Base-Base interactions energy: -247.648 where: short stacking energy: -115.624 Base-Backbone interact. energy: -0.163 local terms energy: -154.763141 where: bonds (distance) C4'-P energy: -31.274 bonds (distance) P-C4' energy: -36.466 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -29.500 tors. eta vs tors. theta energy: -24.899 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -394.194512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.194512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.382139 (E_RNA) where: Base-Base interactions energy: -240.957 where: short stacking energy: -118.974 Base-Backbone interact. energy: -0.432 local terms energy: -152.992789 where: bonds (distance) C4'-P energy: -34.798 bonds (distance) P-C4' energy: -37.816 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -27.281 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -363.263795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.263795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.395840 (E_RNA) where: Base-Base interactions energy: -228.251 where: short stacking energy: -108.089 Base-Backbone interact. energy: -0.089 local terms energy: -135.056159 where: bonds (distance) C4'-P energy: -32.056 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -15.122 tors. eta vs tors. theta energy: -32.433 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: 8, replica: 5 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -336.733415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.733415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.785002 (E_RNA) where: Base-Base interactions energy: -208.769 where: short stacking energy: -91.896 Base-Backbone interact. energy: 0.427 local terms energy: -128.443082 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -37.514 flat angles C4'-P-C4' energy: -25.939 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -18.645 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: 9, replica: 10 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -336.077459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.077459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.636660 (E_RNA) where: Base-Base interactions energy: -212.200 where: short stacking energy: -93.281 Base-Backbone interact. energy: -0.492 local terms energy: -123.945149 where: bonds (distance) C4'-P energy: -29.643 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -15.198 tors. eta vs tors. theta energy: -18.358 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -324.385415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.385415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.593339 (E_RNA) where: Base-Base interactions energy: -211.531 where: short stacking energy: -102.580 Base-Backbone interact. energy: -0.107 local terms energy: -112.954784 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -14.796 tors. eta vs tors. theta energy: -19.952 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: 1, replica: 4 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -560.799811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.799811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.941506 (E_RNA) where: Base-Base interactions energy: -382.046 where: short stacking energy: -166.868 Base-Backbone interact. energy: 1.190 local terms energy: -180.085105 where: bonds (distance) C4'-P energy: -28.799 bonds (distance) P-C4' energy: -34.384 flat angles C4'-P-C4' energy: -35.954 flat angles P-C4'-P energy: -28.199 tors. eta vs tors. theta energy: -52.750 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: 2, replica: 6 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -521.829672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.829672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.952950 (E_RNA) where: Base-Base interactions energy: -350.460 where: short stacking energy: -153.140 Base-Backbone interact. energy: -0.233 local terms energy: -171.259737 where: bonds (distance) C4'-P energy: -34.627 bonds (distance) P-C4' energy: -35.912 flat angles C4'-P-C4' energy: -34.114 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -44.112 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -515.146199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.146199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.207106 (E_RNA) where: Base-Base interactions energy: -342.606 where: short stacking energy: -154.153 Base-Backbone interact. energy: 2.386 local terms energy: -174.987730 where: bonds (distance) C4'-P energy: -30.581 bonds (distance) P-C4' energy: -37.772 flat angles C4'-P-C4' energy: -37.654 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -47.020 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -558.396902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.396902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.475314 (E_RNA) where: Base-Base interactions energy: -378.964 where: short stacking energy: -181.073 Base-Backbone interact. energy: -0.062 local terms energy: -179.449494 where: bonds (distance) C4'-P energy: -30.548 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -41.052 flat angles P-C4'-P energy: -26.956 tors. eta vs tors. theta energy: -52.067 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -400.136065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.136065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.170586 (E_RNA) where: Base-Base interactions energy: -249.539 where: short stacking energy: -117.488 Base-Backbone interact. energy: -0.133 local terms energy: -150.498668 where: bonds (distance) C4'-P energy: -29.399 bonds (distance) P-C4' energy: -34.984 flat angles C4'-P-C4' energy: -35.519 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: -34.244 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -366.581568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.581568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.832918 (E_RNA) where: Base-Base interactions energy: -236.700 where: short stacking energy: -114.926 Base-Backbone interact. energy: -0.183 local terms energy: -129.949600 where: bonds (distance) C4'-P energy: -24.759 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -26.834 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -361.285710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.285710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.446437 (E_RNA) where: Base-Base interactions energy: -227.840 where: short stacking energy: -95.337 Base-Backbone interact. energy: 0.038 local terms energy: -133.645304 where: bonds (distance) C4'-P energy: -26.639 bonds (distance) P-C4' energy: -33.522 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -21.535 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: 5 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -333.361662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.361662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.860534 (E_RNA) where: Base-Base interactions energy: -210.915 where: short stacking energy: -93.808 Base-Backbone interact. energy: -1.289 local terms energy: -121.656907 where: bonds (distance) C4'-P energy: -28.903 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -38.679 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -13.050 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: 10 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -334.231873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.231873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.331418 (E_RNA) where: Base-Base interactions energy: -204.704 where: short stacking energy: -93.983 Base-Backbone interact. energy: 1.237 local terms energy: -130.864029 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -36.697 flat angles C4'-P-C4' energy: -25.621 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -19.013 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: 10, replica: 1 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -331.417050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.417050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.368165 (E_RNA) where: Base-Base interactions energy: -198.763 where: short stacking energy: -95.648 Base-Backbone interact. energy: -0.066 local terms energy: -133.538972 where: bonds (distance) C4'-P energy: -31.427 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -26.973 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -23.839 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -581.381029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.381029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.609324 (E_RNA) where: Base-Base interactions energy: -393.194 where: short stacking energy: -172.258 Base-Backbone interact. energy: -0.363 local terms energy: -188.052088 where: bonds (distance) C4'-P energy: -37.947 bonds (distance) P-C4' energy: -37.702 flat angles C4'-P-C4' energy: -39.637 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -49.347 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -528.185384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.185384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.241320 (E_RNA) where: Base-Base interactions energy: -346.315 where: short stacking energy: -158.443 Base-Backbone interact. energy: -0.008 local terms energy: -181.918260 where: bonds (distance) C4'-P energy: -35.491 bonds (distance) P-C4' energy: -36.339 flat angles C4'-P-C4' energy: -35.667 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -50.872 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -503.261794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.261794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.365779 (E_RNA) where: Base-Base interactions energy: -328.926 where: short stacking energy: -149.803 Base-Backbone interact. energy: 0.344 local terms energy: -174.783817 where: bonds (distance) C4'-P energy: -34.549 bonds (distance) P-C4' energy: -33.856 flat angles C4'-P-C4' energy: -36.040 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -45.973 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -530.303451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.303451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.467765 (E_RNA) where: Base-Base interactions energy: -357.072 where: short stacking energy: -152.131 Base-Backbone interact. energy: -0.043 local terms energy: -173.352415 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -36.578 flat angles C4'-P-C4' energy: -35.519 flat angles P-C4'-P energy: -27.033 tors. eta vs tors. theta energy: -46.165 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -397.388617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.388617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.565166 (E_RNA) where: Base-Base interactions energy: -252.585 where: short stacking energy: -131.763 Base-Backbone interact. energy: -0.207 local terms energy: -144.773414 where: bonds (distance) C4'-P energy: -17.257 bonds (distance) P-C4' energy: -33.323 flat angles C4'-P-C4' energy: -37.586 flat angles P-C4'-P energy: -16.028 tors. eta vs tors. theta energy: -40.579 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -386.197400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.197400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.281027 (E_RNA) where: Base-Base interactions energy: -235.436 where: short stacking energy: -124.641 Base-Backbone interact. energy: -0.735 local terms energy: -150.109089 where: bonds (distance) C4'-P energy: -28.563 bonds (distance) P-C4' energy: -33.638 flat angles C4'-P-C4' energy: -36.838 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -32.693 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -347.661822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.661822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.054917 (E_RNA) where: Base-Base interactions energy: -223.239 where: short stacking energy: -90.993 Base-Backbone interact. energy: -0.200 local terms energy: -124.615810 where: bonds (distance) C4'-P energy: -29.775 bonds (distance) P-C4' energy: -32.120 flat angles C4'-P-C4' energy: -25.701 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -16.824 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -347.797676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.797676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.008766 (E_RNA) where: Base-Base interactions energy: -227.899 where: short stacking energy: -107.735 Base-Backbone interact. energy: 2.444 local terms energy: -122.553353 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -31.989 flat angles C4'-P-C4' energy: -27.117 flat angles P-C4'-P energy: -16.620 tors. eta vs tors. theta energy: -21.781 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -334.491210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.491210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.598569 (E_RNA) where: Base-Base interactions energy: -200.989 where: short stacking energy: -83.124 Base-Backbone interact. energy: -0.377 local terms energy: -133.232035 where: bonds (distance) C4'-P energy: -32.807 bonds (distance) P-C4' energy: -34.516 flat angles C4'-P-C4' energy: -26.180 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -20.547 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: 10, replica: 1 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -331.929505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.929505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.042364 (E_RNA) where: Base-Base interactions energy: -207.057 where: short stacking energy: -87.880 Base-Backbone interact. energy: -0.139 local terms energy: -124.846679 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -25.593 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: 1, replica: 4 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -572.372642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.372642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.407046 (E_RNA) where: Base-Base interactions energy: -393.693 where: short stacking energy: -183.366 Base-Backbone interact. energy: -1.007 local terms energy: -177.707999 where: bonds (distance) C4'-P energy: -32.067 bonds (distance) P-C4' energy: -33.667 flat angles C4'-P-C4' energy: -35.560 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -55.876 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: 6 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -530.624809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.624809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.777120 (E_RNA) where: Base-Base interactions energy: -349.906 where: short stacking energy: -166.445 Base-Backbone interact. energy: -0.794 local terms energy: -180.077783 where: bonds (distance) C4'-P energy: -35.099 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -41.402 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -48.861 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -525.050991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.050991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.165388 (E_RNA) where: Base-Base interactions energy: -347.920 where: short stacking energy: -161.963 Base-Backbone interact. energy: -0.683 local terms energy: -176.562359 where: bonds (distance) C4'-P energy: -34.686 bonds (distance) P-C4' energy: -35.617 flat angles C4'-P-C4' energy: -36.783 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -46.953 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -494.971981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.971981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.152048 (E_RNA) where: Base-Base interactions energy: -326.902 where: short stacking energy: -154.565 Base-Backbone interact. energy: -0.332 local terms energy: -167.918154 where: bonds (distance) C4'-P energy: -27.209 bonds (distance) P-C4' energy: -35.628 flat angles C4'-P-C4' energy: -40.561 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -40.762 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -407.456188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.456188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.719536 (E_RNA) where: Base-Base interactions energy: -273.923 where: short stacking energy: -115.707 Base-Backbone interact. energy: -0.916 local terms energy: -132.880866 where: bonds (distance) C4'-P energy: -32.128 bonds (distance) P-C4' energy: -34.487 flat angles C4'-P-C4' energy: -23.098 flat angles P-C4'-P energy: -17.727 tors. eta vs tors. theta energy: -25.441 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: 2 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -372.717088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.717088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.759057 (E_RNA) where: Base-Base interactions energy: -237.213 where: short stacking energy: -111.686 Base-Backbone interact. energy: 0.786 local terms energy: -136.332531 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -29.569 flat angles C4'-P-C4' energy: -38.962 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -23.424 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -343.806924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.806924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.324226 (E_RNA) where: Base-Base interactions energy: -208.164 where: short stacking energy: -98.816 Base-Backbone interact. energy: -0.307 local terms energy: -135.853526 where: bonds (distance) C4'-P energy: -23.694 bonds (distance) P-C4' energy: -32.622 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -26.316 tors. eta vs tors. theta energy: -24.236 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -342.907590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.907590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.120455 (E_RNA) where: Base-Base interactions energy: -218.505 where: short stacking energy: -102.498 Base-Backbone interact. energy: 1.912 local terms energy: -126.527713 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -33.019 flat angles C4'-P-C4' energy: -27.871 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -17.222 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: 9, replica: 1 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -342.105611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.105611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.110469 (E_RNA) where: Base-Base interactions energy: -219.224 where: short stacking energy: -100.736 Base-Backbone interact. energy: -0.311 local terms energy: -122.575530 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -19.244 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -329.440861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.440861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.591527 (E_RNA) where: Base-Base interactions energy: -226.858 where: short stacking energy: -100.542 Base-Backbone interact. energy: 1.444 local terms energy: -104.177571 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -20.775 flat angles C4'-P-C4' energy: -25.591 flat angles P-C4'-P energy: -15.665 tors. eta vs tors. theta energy: -20.661 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: 1, replica: 4 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -565.073002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.073002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.206945 (E_RNA) where: Base-Base interactions energy: -388.567 where: short stacking energy: -170.423 Base-Backbone interact. energy: -0.363 local terms energy: -176.276624 where: bonds (distance) C4'-P energy: -33.401 bonds (distance) P-C4' energy: -30.369 flat angles C4'-P-C4' energy: -36.923 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -54.757 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -547.904820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.904820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.035417 (E_RNA) where: Base-Base interactions energy: -371.381 where: short stacking energy: -170.424 Base-Backbone interact. energy: 1.009 local terms energy: -177.663820 where: bonds (distance) C4'-P energy: -33.438 bonds (distance) P-C4' energy: -32.860 flat angles C4'-P-C4' energy: -39.679 flat angles P-C4'-P energy: -26.939 tors. eta vs tors. theta energy: -44.748 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: 6 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -505.571598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.571598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.289526 (E_RNA) where: Base-Base interactions energy: -350.765 where: short stacking energy: -156.124 Base-Backbone interact. energy: -0.574 local terms energy: -154.950901 where: bonds (distance) C4'-P energy: -29.142 bonds (distance) P-C4' energy: -32.827 flat angles C4'-P-C4' energy: -34.313 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -36.634 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: 4, replica: 8 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -486.341491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.341491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.517095 (E_RNA) where: Base-Base interactions energy: -317.177 where: short stacking energy: -151.491 Base-Backbone interact. energy: -0.611 local terms energy: -168.729087 where: bonds (distance) C4'-P energy: -34.400 bonds (distance) P-C4' energy: -35.145 flat angles C4'-P-C4' energy: -33.448 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -44.951 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -411.534538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.534538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.621130 (E_RNA) where: Base-Base interactions energy: -265.056 where: short stacking energy: -114.455 Base-Backbone interact. energy: 1.795 local terms energy: -148.360794 where: bonds (distance) C4'-P energy: -30.209 bonds (distance) P-C4' energy: -30.874 flat angles C4'-P-C4' energy: -35.054 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -29.613 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: 6, replica: 2 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -396.437799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.437799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.671137 (E_RNA) where: Base-Base interactions energy: -244.920 where: short stacking energy: -121.508 Base-Backbone interact. energy: -0.233 local terms energy: -151.518286 where: bonds (distance) C4'-P energy: -31.521 bonds (distance) P-C4' energy: -32.538 flat angles C4'-P-C4' energy: -34.855 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -28.788 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: 7, replica: 9 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -355.822096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.822096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.028454 (E_RNA) where: Base-Base interactions energy: -230.933 where: short stacking energy: -103.302 Base-Backbone interact. energy: -0.124 local terms energy: -124.971604 where: bonds (distance) C4'-P energy: -28.587 bonds (distance) P-C4' energy: -34.511 flat angles C4'-P-C4' energy: -26.360 flat angles P-C4'-P energy: -14.562 tors. eta vs tors. theta energy: -20.952 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: 8, replica: 1 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -343.016066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.016066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.052813 (E_RNA) where: Base-Base interactions energy: -218.383 where: short stacking energy: -101.166 Base-Backbone interact. energy: 0.741 local terms energy: -125.411293 where: bonds (distance) C4'-P energy: -27.838 bonds (distance) P-C4' energy: -32.381 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -16.369 tors. eta vs tors. theta energy: -19.605 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: 9, replica: 10 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -343.967726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.967726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.217673 (E_RNA) where: Base-Base interactions energy: -214.430 where: short stacking energy: -98.556 Base-Backbone interact. energy: -0.260 local terms energy: -129.527135 where: bonds (distance) C4'-P energy: -30.933 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -15.582 tors. eta vs tors. theta energy: -27.291 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -319.496149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.496149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.619795 (E_RNA) where: Base-Base interactions energy: -212.277 where: short stacking energy: -92.082 Base-Backbone interact. energy: -0.388 local terms energy: -106.954574 where: bonds (distance) C4'-P energy: -26.795 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -20.716 flat angles P-C4'-P energy: -16.179 tors. eta vs tors. theta energy: -15.018 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: 1, replica: 4 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -560.920669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.920669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.206273 (E_RNA) where: Base-Base interactions energy: -375.590 where: short stacking energy: -160.167 Base-Backbone interact. energy: 0.279 local terms energy: -185.895678 where: bonds (distance) C4'-P energy: -34.669 bonds (distance) P-C4' energy: -38.264 flat angles C4'-P-C4' energy: -37.741 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -51.628 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: 3 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -554.909227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.909227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.914678 (E_RNA) where: Base-Base interactions energy: -363.726 where: short stacking energy: -165.686 Base-Backbone interact. energy: 0.314 local terms energy: -191.502251 where: bonds (distance) C4'-P energy: -36.310 bonds (distance) P-C4' energy: -34.337 flat angles C4'-P-C4' energy: -37.104 flat angles P-C4'-P energy: -32.945 tors. eta vs tors. theta energy: -50.807 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -502.881872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.881872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.183501 (E_RNA) where: Base-Base interactions energy: -335.143 where: short stacking energy: -136.315 Base-Backbone interact. energy: -0.242 local terms energy: -167.798264 where: bonds (distance) C4'-P energy: -30.382 bonds (distance) P-C4' energy: -30.323 flat angles C4'-P-C4' energy: -35.416 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -46.320 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -495.059464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.059464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.196717 (E_RNA) where: Base-Base interactions energy: -332.819 where: short stacking energy: -154.212 Base-Backbone interact. energy: -0.749 local terms energy: -161.628886 where: bonds (distance) C4'-P energy: -32.913 bonds (distance) P-C4' energy: -31.239 flat angles C4'-P-C4' energy: -34.493 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -41.885 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -436.021706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.021706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.119662 (E_RNA) where: Base-Base interactions energy: -300.076 where: short stacking energy: -133.601 Base-Backbone interact. energy: -1.491 local terms energy: -134.552767 where: bonds (distance) C4'-P energy: -15.389 bonds (distance) P-C4' energy: -33.148 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -35.500 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -364.581906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.581906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.716171 (E_RNA) where: Base-Base interactions energy: -225.988 where: short stacking energy: -114.570 Base-Backbone interact. energy: -0.434 local terms energy: -138.294395 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -34.507 flat angles C4'-P-C4' energy: -34.919 flat angles P-C4'-P energy: -16.438 tors. eta vs tors. theta energy: -24.585 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -369.679885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.679885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.110946 (E_RNA) where: Base-Base interactions energy: -238.024 where: short stacking energy: -123.438 Base-Backbone interact. energy: 0.020 local terms energy: -132.106644 where: bonds (distance) C4'-P energy: -31.757 bonds (distance) P-C4' energy: -30.764 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -15.222 tors. eta vs tors. theta energy: -25.425 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -360.850944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.850944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.170495 (E_RNA) where: Base-Base interactions energy: -221.161 where: short stacking energy: -105.455 Base-Backbone interact. energy: -0.343 local terms energy: -139.667180 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -36.716 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -27.578 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: 9, replica: 10 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -335.535410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.535410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.724577 (E_RNA) where: Base-Base interactions energy: -214.920 where: short stacking energy: -97.462 Base-Backbone interact. energy: 0.147 local terms energy: -120.951884 where: bonds (distance) C4'-P energy: -32.071 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -25.944 flat angles P-C4'-P energy: -15.250 tors. eta vs tors. theta energy: -20.223 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: 10, replica: 5 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -326.716815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.716815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.943981 (E_RNA) where: Base-Base interactions energy: -217.343 where: short stacking energy: -108.375 Base-Backbone interact. energy: -1.127 local terms energy: -108.473683 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -7.467 tors. eta vs tors. theta energy: -21.429 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: 1, replica: 4 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -563.514925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.514925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.617838 (E_RNA) where: Base-Base interactions energy: -382.511 where: short stacking energy: -175.623 Base-Backbone interact. energy: -0.347 local terms energy: -180.759338 where: bonds (distance) C4'-P energy: -32.653 bonds (distance) P-C4' energy: -34.116 flat angles C4'-P-C4' energy: -35.735 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -55.046 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -560.647194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.647194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.934953 (E_RNA) where: Base-Base interactions energy: -384.623 where: short stacking energy: -181.285 Base-Backbone interact. energy: -0.108 local terms energy: -176.203331 where: bonds (distance) C4'-P energy: -30.996 bonds (distance) P-C4' energy: -34.673 flat angles C4'-P-C4' energy: -38.043 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -49.600 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: 233 Temperature: 1.000000 Total energy: -508.914729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.914729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.160405 (E_RNA) where: Base-Base interactions energy: -344.483 where: short stacking energy: -155.806 Base-Backbone interact. energy: -2.665 local terms energy: -162.013132 where: bonds (distance) C4'-P energy: -27.695 bonds (distance) P-C4' energy: -31.367 flat angles C4'-P-C4' energy: -34.255 flat angles P-C4'-P energy: -27.472 tors. eta vs tors. theta energy: -41.224 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: 6 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -491.744843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.744843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.767655 (E_RNA) where: Base-Base interactions energy: -339.844 where: short stacking energy: -151.623 Base-Backbone interact. energy: -0.232 local terms energy: -151.691828 where: bonds (distance) C4'-P energy: -33.866 bonds (distance) P-C4' energy: -22.966 flat angles C4'-P-C4' energy: -33.852 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -43.230 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -393.090915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.090915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.142292 (E_RNA) where: Base-Base interactions energy: -259.665 where: short stacking energy: -106.418 Base-Backbone interact. energy: -1.064 local terms energy: -132.413536 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -35.763 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -21.321 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -374.288695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.288695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.613228 (E_RNA) where: Base-Base interactions energy: -232.466 where: short stacking energy: -113.073 Base-Backbone interact. energy: -0.235 local terms energy: -141.911981 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -32.758 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -30.926 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -401.248520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.248520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.752504 (E_RNA) where: Base-Base interactions energy: -260.222 where: short stacking energy: -124.360 Base-Backbone interact. energy: 0.654 local terms energy: -142.184884 where: bonds (distance) C4'-P energy: -37.694 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -11.306 tors. eta vs tors. theta energy: -31.490 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -355.435229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.435229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.770528 (E_RNA) where: Base-Base interactions energy: -228.880 where: short stacking energy: -106.078 Base-Backbone interact. energy: 0.473 local terms energy: -127.363836 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -31.162 flat angles C4'-P-C4' energy: -23.951 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -23.871 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: 9, replica: 10 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -342.941156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.941156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.130850 (E_RNA) where: Base-Base interactions energy: -208.615 where: short stacking energy: -88.854 Base-Backbone interact. energy: -0.402 local terms energy: -134.113337 where: bonds (distance) C4'-P energy: -25.417 bonds (distance) P-C4' energy: -31.011 flat angles C4'-P-C4' energy: -35.336 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -17.861 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: 10, replica: 5 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -324.612129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.612129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.692198 (E_RNA) where: Base-Base interactions energy: -200.519 where: short stacking energy: -89.350 Base-Backbone interact. energy: 0.420 local terms energy: -124.593021 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -31.993 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -13.600 tors. eta vs tors. theta energy: -26.857 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: 1, replica: 4 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -561.206705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.206705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.371062 (E_RNA) where: Base-Base interactions energy: -382.912 where: short stacking energy: -174.362 Base-Backbone interact. energy: -0.005 local terms energy: -178.454934 where: bonds (distance) C4'-P energy: -28.309 bonds (distance) P-C4' energy: -33.398 flat angles C4'-P-C4' energy: -40.195 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -51.086 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -551.066720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.066720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.483022 (E_RNA) where: Base-Base interactions energy: -359.020 where: short stacking energy: -163.925 Base-Backbone interact. energy: 1.501 local terms energy: -193.963204 where: bonds (distance) C4'-P energy: -35.211 bonds (distance) P-C4' energy: -38.391 flat angles C4'-P-C4' energy: -39.879 flat angles P-C4'-P energy: -28.186 tors. eta vs tors. theta energy: -52.296 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -515.743732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.743732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.079403 (E_RNA) where: Base-Base interactions energy: -336.300 where: short stacking energy: -163.348 Base-Backbone interact. energy: -0.167 local terms energy: -179.613125 where: bonds (distance) C4'-P energy: -37.494 bonds (distance) P-C4' energy: -35.891 flat angles C4'-P-C4' energy: -36.410 flat angles P-C4'-P energy: -26.476 tors. eta vs tors. theta energy: -43.342 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -492.339860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.339860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.782176 (E_RNA) where: Base-Base interactions energy: -330.846 where: short stacking energy: -153.191 Base-Backbone interact. energy: -0.646 local terms energy: -161.290044 where: bonds (distance) C4'-P energy: -37.001 bonds (distance) P-C4' energy: -29.580 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -44.217 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -415.425716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.425716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.625007 (E_RNA) where: Base-Base interactions energy: -254.776 where: short stacking energy: -112.759 Base-Backbone interact. energy: -0.585 local terms energy: -160.264054 where: bonds (distance) C4'-P energy: -30.916 bonds (distance) P-C4' energy: -34.873 flat angles C4'-P-C4' energy: -36.425 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -36.605 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -377.822571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.822571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.916755 (E_RNA) where: Base-Base interactions energy: -237.653 where: short stacking energy: -116.651 Base-Backbone interact. energy: -0.013 local terms energy: -140.250882 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -38.432 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -21.934 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: 7, replica: 2 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -392.856674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.856674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.594437 (E_RNA) where: Base-Base interactions energy: -261.116 where: short stacking energy: -119.537 Base-Backbone interact. energy: -0.376 local terms energy: -132.102810 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -32.163 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -29.132 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -336.587534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.587534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.672809 (E_RNA) where: Base-Base interactions energy: -207.230 where: short stacking energy: -87.972 Base-Backbone interact. energy: -0.054 local terms energy: -129.388926 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -33.688 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -17.992 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: 9, replica: 5 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -334.180250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.180250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.246128 (E_RNA) where: Base-Base interactions energy: -216.591 where: short stacking energy: -92.725 Base-Backbone interact. energy: -0.102 local terms energy: -117.553533 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -15.509 tors. eta vs tors. theta energy: -18.380 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -332.966025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.966025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.398226 (E_RNA) where: Base-Base interactions energy: -206.230 where: short stacking energy: -93.151 Base-Backbone interact. energy: -0.201 local terms energy: -126.967062 where: bonds (distance) C4'-P energy: -29.153 bonds (distance) P-C4' energy: -32.956 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -14.892 tors. eta vs tors. theta energy: -22.469 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -554.423195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.423195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.597590 (E_RNA) where: Base-Base interactions energy: -378.751 where: short stacking energy: -167.291 Base-Backbone interact. energy: -0.030 local terms energy: -175.816430 where: bonds (distance) C4'-P energy: -33.755 bonds (distance) P-C4' energy: -30.497 flat angles C4'-P-C4' energy: -39.195 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -47.876 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: 3 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -566.979074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.979074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.000091 (E_RNA) where: Base-Base interactions energy: -389.149 where: short stacking energy: -172.375 Base-Backbone interact. energy: -0.820 local terms energy: -177.031322 where: bonds (distance) C4'-P energy: -31.194 bonds (distance) P-C4' energy: -31.315 flat angles C4'-P-C4' energy: -38.370 flat angles P-C4'-P energy: -26.115 tors. eta vs tors. theta energy: -50.037 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -497.978966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.978966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.184597 (E_RNA) where: Base-Base interactions energy: -322.222 where: short stacking energy: -144.779 Base-Backbone interact. energy: -0.360 local terms energy: -175.602729 where: bonds (distance) C4'-P energy: -36.034 bonds (distance) P-C4' energy: -33.890 flat angles C4'-P-C4' energy: -34.586 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -46.070 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: 4, replica: 6 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -471.216914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.216914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.230334 (E_RNA) where: Base-Base interactions energy: -314.769 where: short stacking energy: -141.236 Base-Backbone interact. energy: -0.466 local terms energy: -155.995858 where: bonds (distance) C4'-P energy: -33.083 bonds (distance) P-C4' energy: -35.499 flat angles C4'-P-C4' energy: -35.361 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -32.884 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -420.375252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.375252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.882185 (E_RNA) where: Base-Base interactions energy: -270.744 where: short stacking energy: -128.835 Base-Backbone interact. energy: -0.151 local terms energy: -149.987651 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -31.575 flat angles C4'-P-C4' energy: -36.208 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -32.564 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: 2 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -401.936136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.936136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.562941 (E_RNA) where: Base-Base interactions energy: -260.709 where: short stacking energy: -126.788 Base-Backbone interact. energy: -0.774 local terms energy: -141.080198 where: bonds (distance) C4'-P energy: -31.959 bonds (distance) P-C4' energy: -39.204 flat angles C4'-P-C4' energy: -21.278 flat angles P-C4'-P energy: -17.815 tors. eta vs tors. theta energy: -30.824 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -366.879586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.879586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.204042 (E_RNA) where: Base-Base interactions energy: -242.075 where: short stacking energy: -112.085 Base-Backbone interact. energy: -0.429 local terms energy: -124.700030 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -39.081 flat angles C4'-P-C4' energy: -27.264 flat angles P-C4'-P energy: -15.602 tors. eta vs tors. theta energy: -17.858 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: 8, replica: 5 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -352.939904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.939904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.051282 (E_RNA) where: Base-Base interactions energy: -219.599 where: short stacking energy: -105.255 Base-Backbone interact. energy: -0.058 local terms energy: -133.394677 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -29.693 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -11.022 tors. eta vs tors. theta energy: -32.557 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: 9, replica: 9 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -348.158404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.158404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.392569 (E_RNA) where: Base-Base interactions energy: -211.969 where: short stacking energy: -97.783 Base-Backbone interact. energy: -0.429 local terms energy: -135.993941 where: bonds (distance) C4'-P energy: -31.587 bonds (distance) P-C4' energy: -33.668 flat angles C4'-P-C4' energy: -27.969 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -21.972 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: 10, replica: 10 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -312.999923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.999923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.164893 (E_RNA) where: Base-Base interactions energy: -198.577 where: short stacking energy: -94.497 Base-Backbone interact. energy: 0.834 local terms energy: -116.422000 where: bonds (distance) C4'-P energy: -34.756 bonds (distance) P-C4' energy: -19.015 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -13.038 tors. eta vs tors. theta energy: -18.433 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -572.756214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.756214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.756214 (E_RNA) where: Base-Base interactions energy: -391.631 where: short stacking energy: -182.930 Base-Backbone interact. energy: -1.342 local terms energy: -179.783493 where: bonds (distance) C4'-P energy: -29.047 bonds (distance) P-C4' energy: -35.526 flat angles C4'-P-C4' energy: -37.742 flat angles P-C4'-P energy: -22.874 tors. eta vs tors. theta energy: -54.595 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: 4 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -546.933126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.933126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.397442 (E_RNA) where: Base-Base interactions energy: -372.491 where: short stacking energy: -166.668 Base-Backbone interact. energy: -0.100 local terms energy: -174.806212 where: bonds (distance) C4'-P energy: -32.047 bonds (distance) P-C4' energy: -30.636 flat angles C4'-P-C4' energy: -35.052 flat angles P-C4'-P energy: -32.134 tors. eta vs tors. theta energy: -44.936 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -506.804455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.804455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.875374 (E_RNA) where: Base-Base interactions energy: -341.545 where: short stacking energy: -148.036 Base-Backbone interact. energy: -2.297 local terms energy: -163.032746 where: bonds (distance) C4'-P energy: -30.762 bonds (distance) P-C4' energy: -34.926 flat angles C4'-P-C4' energy: -33.989 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -40.050 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -484.418013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.418013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.535465 (E_RNA) where: Base-Base interactions energy: -328.242 where: short stacking energy: -145.114 Base-Backbone interact. energy: 2.035 local terms energy: -158.328690 where: bonds (distance) C4'-P energy: -23.492 bonds (distance) P-C4' energy: -36.814 flat angles C4'-P-C4' energy: -35.818 flat angles P-C4'-P energy: -27.179 tors. eta vs tors. theta energy: -35.025 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: 2 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -395.518396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.518396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.860860 (E_RNA) where: Base-Base interactions energy: -246.130 where: short stacking energy: -123.578 Base-Backbone interact. energy: -0.213 local terms energy: -149.517137 where: bonds (distance) C4'-P energy: -32.028 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -25.842 tors. eta vs tors. theta energy: -34.691 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -410.570100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.570100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.850116 (E_RNA) where: Base-Base interactions energy: -254.896 where: short stacking energy: -109.859 Base-Backbone interact. energy: 0.646 local terms energy: -156.599533 where: bonds (distance) C4'-P energy: -36.095 bonds (distance) P-C4' energy: -39.511 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -17.839 tors. eta vs tors. theta energy: -32.519 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -380.907157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.907157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.938025 (E_RNA) where: Base-Base interactions energy: -233.317 where: short stacking energy: -108.607 Base-Backbone interact. energy: -0.335 local terms energy: -147.285678 where: bonds (distance) C4'-P energy: -30.310 bonds (distance) P-C4' energy: -34.970 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -29.077 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -348.872903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.872903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.030028 (E_RNA) where: Base-Base interactions energy: -218.290 where: short stacking energy: -92.657 Base-Backbone interact. energy: -0.748 local terms energy: -129.992073 where: bonds (distance) C4'-P energy: -37.443 bonds (distance) P-C4' energy: -27.258 flat angles C4'-P-C4' energy: -32.359 flat angles P-C4'-P energy: -12.826 tors. eta vs tors. theta energy: -20.106 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -332.484704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.484704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.048650 (E_RNA) where: Base-Base interactions energy: -195.158 where: short stacking energy: -91.235 Base-Backbone interact. energy: 0.549 local terms energy: -138.439245 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -33.635 flat angles C4'-P-C4' energy: -34.736 flat angles P-C4'-P energy: -17.004 tors. eta vs tors. theta energy: -25.087 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -335.501875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.501875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.608515 (E_RNA) where: Base-Base interactions energy: -203.470 where: short stacking energy: -96.131 Base-Backbone interact. energy: -0.470 local terms energy: -131.669281 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -34.776 flat angles C4'-P-C4' energy: -24.098 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -24.982 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: 1, replica: 3 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -581.090905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.090905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.194548 (E_RNA) where: Base-Base interactions energy: -389.424 where: short stacking energy: -182.549 Base-Backbone interact. energy: -0.109 local terms energy: -191.660934 where: bonds (distance) C4'-P energy: -37.717 bonds (distance) P-C4' energy: -38.422 flat angles C4'-P-C4' energy: -40.357 flat angles P-C4'-P energy: -26.991 tors. eta vs tors. theta energy: -48.175 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -552.185398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.185398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.255843 (E_RNA) where: Base-Base interactions energy: -378.794 where: short stacking energy: -182.376 Base-Backbone interact. energy: -0.192 local terms energy: -173.270028 where: bonds (distance) C4'-P energy: -33.477 bonds (distance) P-C4' energy: -33.273 flat angles C4'-P-C4' energy: -33.291 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -51.896 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: 6 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -511.223241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.223241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.311373 (E_RNA) where: Base-Base interactions energy: -359.336 where: short stacking energy: -151.835 Base-Backbone interact. energy: -0.714 local terms energy: -151.261502 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -34.597 flat angles C4'-P-C4' energy: -33.758 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: -40.025 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: 8 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -476.495812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.495812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.520544 (E_RNA) where: Base-Base interactions energy: -310.089 where: short stacking energy: -140.920 Base-Backbone interact. energy: -0.196 local terms energy: -166.234730 where: bonds (distance) C4'-P energy: -30.607 bonds (distance) P-C4' energy: -37.387 flat angles C4'-P-C4' energy: -34.247 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -40.205 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: 5, replica: 2 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -401.196994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.196994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.679516 (E_RNA) where: Base-Base interactions energy: -245.540 where: short stacking energy: -116.726 Base-Backbone interact. energy: -0.219 local terms energy: -155.920612 where: bonds (distance) C4'-P energy: -36.166 bonds (distance) P-C4' energy: -37.539 flat angles C4'-P-C4' energy: -28.491 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -31.764 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: 7 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -386.535218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.535218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.866579 (E_RNA) where: Base-Base interactions energy: -255.652 where: short stacking energy: -118.772 Base-Backbone interact. energy: -0.780 local terms energy: -130.434316 where: bonds (distance) C4'-P energy: -12.842 bonds (distance) P-C4' energy: -29.811 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -35.590 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -369.492728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.492728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.672819 (E_RNA) where: Base-Base interactions energy: -232.225 where: short stacking energy: -121.723 Base-Backbone interact. energy: -0.377 local terms energy: -137.070667 where: bonds (distance) C4'-P energy: -25.529 bonds (distance) P-C4' energy: -32.766 flat angles C4'-P-C4' energy: -29.168 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: -31.880 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -340.634857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.634857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.915735 (E_RNA) where: Base-Base interactions energy: -231.978 where: short stacking energy: -101.989 Base-Backbone interact. energy: -0.308 local terms energy: -108.630288 where: bonds (distance) C4'-P energy: -19.453 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -24.630 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -17.864 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -335.401462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.401462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.525118 (E_RNA) where: Base-Base interactions energy: -212.169 where: short stacking energy: -95.184 Base-Backbone interact. energy: -0.881 local terms energy: -122.475494 where: bonds (distance) C4'-P energy: -31.045 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -10.897 tors. eta vs tors. theta energy: -23.274 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: 10, replica: 10 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -338.075882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.075882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.450099 (E_RNA) where: Base-Base interactions energy: -211.184 where: short stacking energy: -93.862 Base-Backbone interact. energy: -0.197 local terms energy: -127.069497 where: bonds (distance) C4'-P energy: -32.620 bonds (distance) P-C4' energy: -34.208 flat angles C4'-P-C4' energy: -25.713 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -15.333 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -574.340720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.340720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.373241 (E_RNA) where: Base-Base interactions energy: -407.588 where: short stacking energy: -180.861 Base-Backbone interact. energy: -0.134 local terms energy: -166.650998 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -39.548 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -53.107 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -554.712582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.712582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.740009 (E_RNA) where: Base-Base interactions energy: -370.376 where: short stacking energy: -164.024 Base-Backbone interact. energy: -0.618 local terms energy: -183.745822 where: bonds (distance) C4'-P energy: -32.789 bonds (distance) P-C4' energy: -33.307 flat angles C4'-P-C4' energy: -39.567 flat angles P-C4'-P energy: -27.714 tors. eta vs tors. theta energy: -50.369 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: 3, replica: 6 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -517.212929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.212929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.501652 (E_RNA) where: Base-Base interactions energy: -350.479 where: short stacking energy: -148.913 Base-Backbone interact. energy: 2.772 local terms energy: -169.794962 where: bonds (distance) C4'-P energy: -34.158 bonds (distance) P-C4' energy: -35.173 flat angles C4'-P-C4' energy: -35.617 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -42.179 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: 8 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -479.174050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.174050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.300963 (E_RNA) where: Base-Base interactions energy: -313.561 where: short stacking energy: -138.414 Base-Backbone interact. energy: -0.039 local terms energy: -165.700536 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -33.120 flat angles C4'-P-C4' energy: -35.344 flat angles P-C4'-P energy: -26.897 tors. eta vs tors. theta energy: -42.531 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -387.703170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.703170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.726650 (E_RNA) where: Base-Base interactions energy: -242.921 where: short stacking energy: -111.012 Base-Backbone interact. energy: -0.644 local terms energy: -144.161911 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -37.478 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -28.262 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -378.275114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.275114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.441235 (E_RNA) where: Base-Base interactions energy: -234.762 where: short stacking energy: -119.681 Base-Backbone interact. energy: 0.407 local terms energy: -144.086859 where: bonds (distance) C4'-P energy: -30.339 bonds (distance) P-C4' energy: -36.243 flat angles C4'-P-C4' energy: -23.894 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -30.962 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -388.417720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.417720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.785938 (E_RNA) where: Base-Base interactions energy: -237.286 where: short stacking energy: -106.710 Base-Backbone interact. energy: -0.095 local terms energy: -151.405136 where: bonds (distance) C4'-P energy: -34.273 bonds (distance) P-C4' energy: -38.744 flat angles C4'-P-C4' energy: -34.234 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -24.561 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -348.592317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.592317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.701843 (E_RNA) where: Base-Base interactions energy: -219.094 where: short stacking energy: -105.152 Base-Backbone interact. energy: 0.475 local terms energy: -130.083046 where: bonds (distance) C4'-P energy: -20.029 bonds (distance) P-C4' energy: -31.391 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -26.369 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: 9, replica: 10 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -329.150588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.150588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.922455 (E_RNA) where: Base-Base interactions energy: -193.550 where: short stacking energy: -92.368 Base-Backbone interact. energy: -0.377 local terms energy: -135.995369 where: bonds (distance) C4'-P energy: -28.947 bonds (distance) P-C4' energy: -29.545 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -21.961 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: 10, replica: 1 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -321.235690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.235690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.131652 (E_RNA) where: Base-Base interactions energy: -200.726 where: short stacking energy: -97.861 Base-Backbone interact. energy: 0.812 local terms energy: -122.217389 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -12.039 tors. eta vs tors. theta energy: -25.034 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: 1, replica: 4 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -576.070212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.070212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.103068 (E_RNA) where: Base-Base interactions energy: -391.279 where: short stacking energy: -176.054 Base-Backbone interact. energy: -0.179 local terms energy: -184.644782 where: bonds (distance) C4'-P energy: -31.464 bonds (distance) P-C4' energy: -30.278 flat angles C4'-P-C4' energy: -39.807 flat angles P-C4'-P energy: -29.171 tors. eta vs tors. theta energy: -53.924 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -554.643370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.643370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.741951 (E_RNA) where: Base-Base interactions energy: -376.712 where: short stacking energy: -183.533 Base-Backbone interact. energy: -0.087 local terms energy: -177.942537 where: bonds (distance) C4'-P energy: -33.058 bonds (distance) P-C4' energy: -32.376 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -56.122 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: 3, replica: 6 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -524.899875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.899875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.001895 (E_RNA) where: Base-Base interactions energy: -352.612 where: short stacking energy: -168.288 Base-Backbone interact. energy: 0.825 local terms energy: -173.214978 where: bonds (distance) C4'-P energy: -29.421 bonds (distance) P-C4' energy: -33.609 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -30.203 tors. eta vs tors. theta energy: -49.470 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: 8 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -477.247315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.247315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.519407 (E_RNA) where: Base-Base interactions energy: -323.039 where: short stacking energy: -140.827 Base-Backbone interact. energy: -0.131 local terms energy: -154.349433 where: bonds (distance) C4'-P energy: -32.028 bonds (distance) P-C4' energy: -30.973 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -36.775 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -398.063489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.063489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.154386 (E_RNA) where: Base-Base interactions energy: -248.148 where: short stacking energy: -113.703 Base-Backbone interact. energy: -1.032 local terms energy: -148.974190 where: bonds (distance) C4'-P energy: -34.345 bonds (distance) P-C4' energy: -32.166 flat angles C4'-P-C4' energy: -32.913 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: -30.211 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -387.217091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.217091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.253716 (E_RNA) where: Base-Base interactions energy: -234.845 where: short stacking energy: -114.127 Base-Backbone interact. energy: -0.152 local terms energy: -152.256682 where: bonds (distance) C4'-P energy: -32.850 bonds (distance) P-C4' energy: -34.996 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -29.566 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -375.379886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.379886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.928843 (E_RNA) where: Base-Base interactions energy: -231.215 where: short stacking energy: -115.769 Base-Backbone interact. energy: 0.409 local terms energy: -145.123120 where: bonds (distance) C4'-P energy: -41.269 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -28.836 flat angles P-C4'-P energy: -17.298 tors. eta vs tors. theta energy: -33.552 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: 8, replica: 10 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -353.427802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.427802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.547087 (E_RNA) where: Base-Base interactions energy: -216.165 where: short stacking energy: -100.594 Base-Backbone interact. energy: -0.787 local terms energy: -136.594721 where: bonds (distance) C4'-P energy: -31.412 bonds (distance) P-C4' energy: -36.694 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -17.526 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: 9, replica: 5 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -354.387137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.387137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.458239 (E_RNA) where: Base-Base interactions energy: -223.669 where: short stacking energy: -118.735 Base-Backbone interact. energy: -0.994 local terms energy: -129.794376 where: bonds (distance) C4'-P energy: -16.746 bonds (distance) P-C4' energy: -31.402 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -31.745 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -324.712029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.712029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.217271 (E_RNA) where: Base-Base interactions energy: -209.890 where: short stacking energy: -103.219 Base-Backbone interact. energy: 0.791 local terms energy: -116.119122 where: bonds (distance) C4'-P energy: -32.830 bonds (distance) P-C4' energy: -19.238 flat angles C4'-P-C4' energy: -24.367 flat angles P-C4'-P energy: -16.760 tors. eta vs tors. theta energy: -22.924 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: 1, replica: 4 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -568.380344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.380344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.900794 (E_RNA) where: Base-Base interactions energy: -379.653 where: short stacking energy: -175.751 Base-Backbone interact. energy: -0.705 local terms energy: -188.543276 where: bonds (distance) C4'-P energy: -39.214 bonds (distance) P-C4' energy: -38.325 flat angles C4'-P-C4' energy: -38.333 flat angles P-C4'-P energy: -15.811 tors. eta vs tors. theta energy: -56.860 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: 2, replica: 3 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -563.746856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.746856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.028715 (E_RNA) where: Base-Base interactions energy: -382.208 where: short stacking energy: -177.111 Base-Backbone interact. energy: -0.215 local terms energy: -181.605418 where: bonds (distance) C4'-P energy: -37.309 bonds (distance) P-C4' energy: -33.700 flat angles C4'-P-C4' energy: -36.187 flat angles P-C4'-P energy: -25.245 tors. eta vs tors. theta energy: -49.164 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -504.139057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.139057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.222965 (E_RNA) where: Base-Base interactions energy: -337.700 where: short stacking energy: -144.411 Base-Backbone interact. energy: -0.033 local terms energy: -166.490423 where: bonds (distance) C4'-P energy: -31.923 bonds (distance) P-C4' energy: -33.311 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: -44.839 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -497.260538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.260538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.392749 (E_RNA) where: Base-Base interactions energy: -325.020 where: short stacking energy: -146.298 Base-Backbone interact. energy: 1.685 local terms energy: -174.057528 where: bonds (distance) C4'-P energy: -31.848 bonds (distance) P-C4' energy: -33.202 flat angles C4'-P-C4' energy: -37.142 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -47.688 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: 9 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -371.759267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.759267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.771459 (E_RNA) where: Base-Base interactions energy: -235.542 where: short stacking energy: -121.997 Base-Backbone interact. energy: 5.375 local terms energy: -141.604449 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -26.046 tors. eta vs tors. theta energy: -32.665 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -384.130547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.130547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.543575 (E_RNA) where: Base-Base interactions energy: -241.874 where: short stacking energy: -119.620 Base-Backbone interact. energy: 0.331 local terms energy: -143.000168 where: bonds (distance) C4'-P energy: -20.067 bonds (distance) P-C4' energy: -37.456 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -30.421 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -336.105881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.105881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.160926 (E_RNA) where: Base-Base interactions energy: -225.032 where: short stacking energy: -100.350 Base-Backbone interact. energy: -0.459 local terms energy: -110.669744 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -21.602 flat angles C4'-P-C4' energy: -24.794 flat angles P-C4'-P energy: -16.167 tors. eta vs tors. theta energy: -22.758 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -349.564319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.564319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.295975 (E_RNA) where: Base-Base interactions energy: -224.545 where: short stacking energy: -113.959 Base-Backbone interact. energy: -0.122 local terms energy: -125.628773 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -20.674 flat angles C4'-P-C4' energy: -34.737 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -23.906 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: 1 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -339.457183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.457183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.777763 (E_RNA) where: Base-Base interactions energy: -205.937 where: short stacking energy: -105.946 Base-Backbone interact. energy: 0.262 local terms energy: -134.102902 where: bonds (distance) C4'-P energy: -25.976 bonds (distance) P-C4' energy: -32.707 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -24.521 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: 10, replica: 5 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -341.873529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.873529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.305556 (E_RNA) where: Base-Base interactions energy: -206.968 where: short stacking energy: -97.996 Base-Backbone interact. energy: -0.225 local terms energy: -135.112314 where: bonds (distance) C4'-P energy: -34.342 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -35.679 flat angles P-C4'-P energy: -19.399 tors. eta vs tors. theta energy: -19.602 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -576.778100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.778100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.664585 (E_RNA) where: Base-Base interactions energy: -396.183 where: short stacking energy: -179.339 Base-Backbone interact. energy: -0.307 local terms energy: -181.174714 where: bonds (distance) C4'-P energy: -38.811 bonds (distance) P-C4' energy: -30.609 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -56.934 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: 2, replica: 6 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -526.406760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.406760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.573543 (E_RNA) where: Base-Base interactions energy: -348.403 where: short stacking energy: -150.269 Base-Backbone interact. energy: -0.334 local terms energy: -177.835837 where: bonds (distance) C4'-P energy: -34.454 bonds (distance) P-C4' energy: -35.363 flat angles C4'-P-C4' energy: -38.810 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -46.231 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: 3 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -525.789869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.789869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.893775 (E_RNA) where: Base-Base interactions energy: -362.294 where: short stacking energy: -165.761 Base-Backbone interact. energy: -0.013 local terms energy: -163.586552 where: bonds (distance) C4'-P energy: -24.080 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -39.695 flat angles P-C4'-P energy: -28.582 tors. eta vs tors. theta energy: -45.168 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -483.689294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.689294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.784311 (E_RNA) where: Base-Base interactions energy: -326.822 where: short stacking energy: -156.939 Base-Backbone interact. energy: -0.786 local terms energy: -156.176733 where: bonds (distance) C4'-P energy: -26.638 bonds (distance) P-C4' energy: -27.284 flat angles C4'-P-C4' energy: -35.698 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -43.808 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -389.032532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.032532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.378707 (E_RNA) where: Base-Base interactions energy: -245.587 where: short stacking energy: -128.090 Base-Backbone interact. energy: -0.168 local terms energy: -143.624179 where: bonds (distance) C4'-P energy: -29.471 bonds (distance) P-C4' energy: -33.907 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -27.645 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -382.435413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.435413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.698639 (E_RNA) where: Base-Base interactions energy: -241.273 where: short stacking energy: -128.333 Base-Backbone interact. energy: -0.525 local terms energy: -140.900677 where: bonds (distance) C4'-P energy: -32.264 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -32.575 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: 10 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -393.059208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.059208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.217072 (E_RNA) where: Base-Base interactions energy: -251.773 where: short stacking energy: -124.061 Base-Backbone interact. energy: -1.294 local terms energy: -140.149307 where: bonds (distance) C4'-P energy: -37.008 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -28.503 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -364.790569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.790569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.837429 (E_RNA) where: Base-Base interactions energy: -230.098 where: short stacking energy: -116.909 Base-Backbone interact. energy: -0.576 local terms energy: -134.163358 where: bonds (distance) C4'-P energy: -30.300 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -17.998 tors. eta vs tors. theta energy: -28.001 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: 9, replica: 7 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -337.827314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.827314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.277875 (E_RNA) where: Base-Base interactions energy: -221.154 where: short stacking energy: -99.794 Base-Backbone interact. energy: -0.086 local terms energy: -117.037987 where: bonds (distance) C4'-P energy: -27.900 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -21.954 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -24.212 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: 10, replica: 5 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -317.843750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.843750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.708945 (E_RNA) where: Base-Base interactions energy: -203.123 where: short stacking energy: -90.206 Base-Backbone interact. energy: -0.210 local terms energy: -115.376086 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -14.023 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: 1, replica: 4 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -575.050375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.050375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.463786 (E_RNA) where: Base-Base interactions energy: -391.081 where: short stacking energy: -171.932 Base-Backbone interact. energy: -0.307 local terms energy: -184.075765 where: bonds (distance) C4'-P energy: -39.163 bonds (distance) P-C4' energy: -32.139 flat angles C4'-P-C4' energy: -38.916 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: -48.242 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -557.154051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.154051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.310708 (E_RNA) where: Base-Base interactions energy: -379.153 where: short stacking energy: -162.894 Base-Backbone interact. energy: 0.755 local terms energy: -178.913087 where: bonds (distance) C4'-P energy: -35.800 bonds (distance) P-C4' energy: -30.466 flat angles C4'-P-C4' energy: -36.521 flat angles P-C4'-P energy: -27.013 tors. eta vs tors. theta energy: -49.113 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -487.481170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.481170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.497764 (E_RNA) where: Base-Base interactions energy: -334.384 where: short stacking energy: -155.307 Base-Backbone interact. energy: -0.069 local terms energy: -153.045389 where: bonds (distance) C4'-P energy: -33.437 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -37.515 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -537.047118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.047118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.294835 (E_RNA) where: Base-Base interactions energy: -350.021 where: short stacking energy: -169.126 Base-Backbone interact. energy: -0.084 local terms energy: -187.189736 where: bonds (distance) C4'-P energy: -32.201 bonds (distance) P-C4' energy: -32.301 flat angles C4'-P-C4' energy: -42.615 flat angles P-C4'-P energy: -29.102 tors. eta vs tors. theta energy: -50.971 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -378.818213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.818213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.875364 (E_RNA) where: Base-Base interactions energy: -242.545 where: short stacking energy: -120.094 Base-Backbone interact. energy: -0.368 local terms energy: -135.961754 where: bonds (distance) C4'-P energy: -18.021 bonds (distance) P-C4' energy: -31.388 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -31.217 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -370.694289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.694289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.886661 (E_RNA) where: Base-Base interactions energy: -222.285 where: short stacking energy: -108.723 Base-Backbone interact. energy: -0.292 local terms energy: -148.309228 where: bonds (distance) C4'-P energy: -29.023 bonds (distance) P-C4' energy: -37.851 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -18.815 tors. eta vs tors. theta energy: -33.280 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -365.133655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.133655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.330397 (E_RNA) where: Base-Base interactions energy: -223.984 where: short stacking energy: -112.109 Base-Backbone interact. energy: -0.676 local terms energy: -140.670733 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -26.038 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -369.925869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.925869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.046891 (E_RNA) where: Base-Base interactions energy: -226.131 where: short stacking energy: -111.357 Base-Backbone interact. energy: -0.888 local terms energy: -143.027380 where: bonds (distance) C4'-P energy: -29.551 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -35.032 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -31.795 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -352.630398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.630398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.774550 (E_RNA) where: Base-Base interactions energy: -216.069 where: short stacking energy: -96.711 Base-Backbone interact. energy: -0.418 local terms energy: -136.288291 where: bonds (distance) C4'-P energy: -29.657 bonds (distance) P-C4' energy: -30.768 flat angles C4'-P-C4' energy: -34.709 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -21.374 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -332.860750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.860750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.019568 (E_RNA) where: Base-Base interactions energy: -219.813 where: short stacking energy: -88.727 Base-Backbone interact. energy: 1.367 local terms energy: -114.572797 where: bonds (distance) C4'-P energy: -25.143 bonds (distance) P-C4' energy: -25.824 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -15.099 tors. eta vs tors. theta energy: -21.159 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: 1, replica: 4 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -574.532049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.532049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.550856 (E_RNA) where: Base-Base interactions energy: -395.868 where: short stacking energy: -180.059 Base-Backbone interact. energy: -0.112 local terms energy: -178.570691 where: bonds (distance) C4'-P energy: -29.084 bonds (distance) P-C4' energy: -38.784 flat angles C4'-P-C4' energy: -37.637 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -50.351 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -549.574935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.574935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.586885 (E_RNA) where: Base-Base interactions energy: -374.881 where: short stacking energy: -161.764 Base-Backbone interact. energy: -0.510 local terms energy: -174.196030 where: bonds (distance) C4'-P energy: -35.861 bonds (distance) P-C4' energy: -36.806 flat angles C4'-P-C4' energy: -36.713 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -44.907 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -498.130622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.130622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.130622 (E_RNA) where: Base-Base interactions energy: -324.724 where: short stacking energy: -138.021 Base-Backbone interact. energy: -0.662 local terms energy: -172.745431 where: bonds (distance) C4'-P energy: -33.361 bonds (distance) P-C4' energy: -34.882 flat angles C4'-P-C4' energy: -36.041 flat angles P-C4'-P energy: -26.602 tors. eta vs tors. theta energy: -41.859 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: 4, replica: 3 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -531.346251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.346251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.346251 (E_RNA) where: Base-Base interactions energy: -367.714 where: short stacking energy: -156.361 Base-Backbone interact. energy: -0.310 local terms energy: -163.321566 where: bonds (distance) C4'-P energy: -16.208 bonds (distance) P-C4' energy: -37.005 flat angles C4'-P-C4' energy: -37.407 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -48.433 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: 5, replica: 9 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -390.143612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.143612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.644352 (E_RNA) where: Base-Base interactions energy: -236.453 where: short stacking energy: -112.151 Base-Backbone interact. energy: -0.078 local terms energy: -154.113358 where: bonds (distance) C4'-P energy: -36.816 bonds (distance) P-C4' energy: -36.366 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -26.756 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -386.532178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.532178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.879762 (E_RNA) where: Base-Base interactions energy: -245.520 where: short stacking energy: -107.848 Base-Backbone interact. energy: -0.292 local terms energy: -141.067752 where: bonds (distance) C4'-P energy: -27.297 bonds (distance) P-C4' energy: -30.390 flat angles C4'-P-C4' energy: -36.547 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -23.603 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -378.520778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.520778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.578579 (E_RNA) where: Base-Base interactions energy: -228.610 where: short stacking energy: -105.587 Base-Backbone interact. energy: -0.434 local terms energy: -149.533817 where: bonds (distance) C4'-P energy: -33.455 bonds (distance) P-C4' energy: -30.489 flat angles C4'-P-C4' energy: -35.052 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -27.481 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -348.821317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.821317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.965285 (E_RNA) where: Base-Base interactions energy: -233.480 where: short stacking energy: -104.301 Base-Backbone interact. energy: 3.021 local terms energy: -118.506376 where: bonds (distance) C4'-P energy: -31.851 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -19.222 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -21.017 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: 9, replica: 5 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -333.690911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.690911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.894289 (E_RNA) where: Base-Base interactions energy: -207.892 where: short stacking energy: -102.114 Base-Backbone interact. energy: -0.217 local terms energy: -125.784996 where: bonds (distance) C4'-P energy: -28.610 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -36.615 flat angles P-C4'-P energy: -12.247 tors. eta vs tors. theta energy: -23.495 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: 10, replica: 7 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -323.680237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.680237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.764905 (E_RNA) where: Base-Base interactions energy: -203.187 where: short stacking energy: -91.304 Base-Backbone interact. energy: -0.160 local terms energy: -120.417669 where: bonds (distance) C4'-P energy: -29.089 bonds (distance) P-C4' energy: -22.994 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -17.360 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: 1, replica: 6 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -570.462033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.462033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.017274 (E_RNA) where: Base-Base interactions energy: -391.411 where: short stacking energy: -166.335 Base-Backbone interact. energy: -0.240 local terms energy: -179.366755 where: bonds (distance) C4'-P energy: -34.830 bonds (distance) P-C4' energy: -39.189 flat angles C4'-P-C4' energy: -35.140 flat angles P-C4'-P energy: -25.564 tors. eta vs tors. theta energy: -44.644 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: 4 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -554.580654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.580654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.670488 (E_RNA) where: Base-Base interactions energy: -380.063 where: short stacking energy: -170.382 Base-Backbone interact. energy: -0.365 local terms energy: -174.242104 where: bonds (distance) C4'-P energy: -33.547 bonds (distance) P-C4' energy: -33.073 flat angles C4'-P-C4' energy: -34.629 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: -47.334 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: 3 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -553.147086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.147086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.194829 (E_RNA) where: Base-Base interactions energy: -371.931 where: short stacking energy: -163.989 Base-Backbone interact. energy: -0.362 local terms energy: -180.902478 where: bonds (distance) C4'-P energy: -35.956 bonds (distance) P-C4' energy: -37.556 flat angles C4'-P-C4' energy: -33.663 flat angles P-C4'-P energy: -25.278 tors. eta vs tors. theta energy: -48.449 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -465.569630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.569630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.770086 (E_RNA) where: Base-Base interactions energy: -307.889 where: short stacking energy: -134.336 Base-Backbone interact. energy: -0.729 local terms energy: -157.152789 where: bonds (distance) C4'-P energy: -26.386 bonds (distance) P-C4' energy: -32.735 flat angles C4'-P-C4' energy: -36.908 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -37.191 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -390.693182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.693182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.789381 (E_RNA) where: Base-Base interactions energy: -234.464 where: short stacking energy: -116.457 Base-Backbone interact. energy: -0.014 local terms energy: -156.311264 where: bonds (distance) C4'-P energy: -32.008 bonds (distance) P-C4' energy: -36.293 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -27.093 tors. eta vs tors. theta energy: -32.093 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -376.138973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.138973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.421416 (E_RNA) where: Base-Base interactions energy: -233.206 where: short stacking energy: -91.732 Base-Backbone interact. energy: -1.410 local terms energy: -141.805035 where: bonds (distance) C4'-P energy: -31.997 bonds (distance) P-C4' energy: -31.169 flat angles C4'-P-C4' energy: -38.222 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -17.367 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -379.876506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.876506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.152893 (E_RNA) where: Base-Base interactions energy: -235.591 where: short stacking energy: -120.882 Base-Backbone interact. energy: -0.880 local terms energy: -143.681537 where: bonds (distance) C4'-P energy: -34.904 bonds (distance) P-C4' energy: -31.526 flat angles C4'-P-C4' energy: -27.199 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -28.743 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -344.305775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.305775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.467901 (E_RNA) where: Base-Base interactions energy: -213.747 where: short stacking energy: -101.221 Base-Backbone interact. energy: 1.364 local terms energy: -132.085666 where: bonds (distance) C4'-P energy: -22.506 bonds (distance) P-C4' energy: -37.309 flat angles C4'-P-C4' energy: -26.136 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -21.828 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: 5 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -325.388207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.388207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.777253 (E_RNA) where: Base-Base interactions energy: -193.458 where: short stacking energy: -89.041 Base-Backbone interact. energy: -0.599 local terms energy: -131.720136 where: bonds (distance) C4'-P energy: -30.265 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -34.102 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -18.037 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: 10, replica: 7 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -311.721067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.721067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.997888 (E_RNA) where: Base-Base interactions energy: -196.264 where: short stacking energy: -83.503 Base-Backbone interact. energy: -0.830 local terms energy: -115.904566 where: bonds (distance) C4'-P energy: -20.920 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -36.117 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -13.570 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -562.641042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.641042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.912550 (E_RNA) where: Base-Base interactions energy: -386.268 where: short stacking energy: -171.291 Base-Backbone interact. energy: -0.177 local terms energy: -176.467879 where: bonds (distance) C4'-P energy: -35.111 bonds (distance) P-C4' energy: -32.716 flat angles C4'-P-C4' energy: -38.084 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -48.001 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: 3 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -566.529009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.529009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.067646 (E_RNA) where: Base-Base interactions energy: -383.752 where: short stacking energy: -175.855 Base-Backbone interact. energy: -0.490 local terms energy: -182.825009 where: bonds (distance) C4'-P energy: -34.370 bonds (distance) P-C4' energy: -33.649 flat angles C4'-P-C4' energy: -36.232 flat angles P-C4'-P energy: -26.949 tors. eta vs tors. theta energy: -51.625 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: 4 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -544.359328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.359328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.426714 (E_RNA) where: Base-Base interactions energy: -362.271 where: short stacking energy: -164.333 Base-Backbone interact. energy: -0.358 local terms energy: -181.797929 where: bonds (distance) C4'-P energy: -33.463 bonds (distance) P-C4' energy: -34.898 flat angles C4'-P-C4' energy: -34.804 flat angles P-C4'-P energy: -29.046 tors. eta vs tors. theta energy: -49.586 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -466.945673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.945673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.044701 (E_RNA) where: Base-Base interactions energy: -326.537 where: short stacking energy: -139.857 Base-Backbone interact. energy: -0.368 local terms energy: -140.139497 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -33.655 flat angles C4'-P-C4' energy: -27.029 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -33.742 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -383.940110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.940110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.252587 (E_RNA) where: Base-Base interactions energy: -247.840 where: short stacking energy: -112.865 Base-Backbone interact. energy: -0.588 local terms energy: -135.824200 where: bonds (distance) C4'-P energy: -33.133 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -33.401 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: -24.847 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -377.384095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.384095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.587559 (E_RNA) where: Base-Base interactions energy: -234.630 where: short stacking energy: -105.222 Base-Backbone interact. energy: -0.051 local terms energy: -142.907289 where: bonds (distance) C4'-P energy: -29.455 bonds (distance) P-C4' energy: -31.927 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -28.788 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -376.421175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.421175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.731761 (E_RNA) where: Base-Base interactions energy: -237.741 where: short stacking energy: -118.248 Base-Backbone interact. energy: -0.165 local terms energy: -138.825562 where: bonds (distance) C4'-P energy: -33.369 bonds (distance) P-C4' energy: -18.070 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -33.131 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: 1 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -385.231456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.231456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.369343 (E_RNA) where: Base-Base interactions energy: -253.343 where: short stacking energy: -117.491 Base-Backbone interact. energy: -0.020 local terms energy: -132.006054 where: bonds (distance) C4'-P energy: -26.274 bonds (distance) P-C4' energy: -26.784 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -30.441 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: 9, replica: 5 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -338.941267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.941267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.144952 (E_RNA) where: Base-Base interactions energy: -216.796 where: short stacking energy: -98.238 Base-Backbone interact. energy: 5.576 local terms energy: -127.924709 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -29.960 flat angles C4'-P-C4' energy: -38.110 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -18.910 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: 10, replica: 7 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -334.470661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.470661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.620597 (E_RNA) where: Base-Base interactions energy: -217.013 where: short stacking energy: -91.773 Base-Backbone interact. energy: -1.294 local terms energy: -116.312918 where: bonds (distance) C4'-P energy: -26.493 bonds (distance) P-C4' energy: -31.881 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -14.122 tors. eta vs tors. theta energy: -14.573 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: 1, replica: 3 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -572.573202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.573202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.849578 (E_RNA) where: Base-Base interactions energy: -378.757 where: short stacking energy: -166.459 Base-Backbone interact. energy: -2.375 local terms energy: -191.717099 where: bonds (distance) C4'-P energy: -34.118 bonds (distance) P-C4' energy: -40.108 flat angles C4'-P-C4' energy: -36.752 flat angles P-C4'-P energy: -33.586 tors. eta vs tors. theta energy: -47.153 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: 246 Temperature: 0.950000 Total energy: -559.664953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.664953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.724904 (E_RNA) where: Base-Base interactions energy: -377.053 where: short stacking energy: -160.788 Base-Backbone interact. energy: -0.926 local terms energy: -181.746708 where: bonds (distance) C4'-P energy: -34.664 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -39.993 flat angles P-C4'-P energy: -24.769 tors. eta vs tors. theta energy: -52.486 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -550.059234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.059234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.094629 (E_RNA) where: Base-Base interactions energy: -374.062 where: short stacking energy: -162.548 Base-Backbone interact. energy: -0.008 local terms energy: -176.024577 where: bonds (distance) C4'-P energy: -31.991 bonds (distance) P-C4' energy: -35.296 flat angles C4'-P-C4' energy: -35.233 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -51.882 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -447.813199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.813199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.845660 (E_RNA) where: Base-Base interactions energy: -282.088 where: short stacking energy: -135.363 Base-Backbone interact. energy: 0.563 local terms energy: -166.320189 where: bonds (distance) C4'-P energy: -35.766 bonds (distance) P-C4' energy: -36.014 flat angles C4'-P-C4' energy: -35.237 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -38.601 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -396.656586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.656586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.860011 (E_RNA) where: Base-Base interactions energy: -242.702 where: short stacking energy: -122.929 Base-Backbone interact. energy: -0.277 local terms energy: -153.881695 where: bonds (distance) C4'-P energy: -34.051 bonds (distance) P-C4' energy: -34.313 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -31.858 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -378.096418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.096418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.361956 (E_RNA) where: Base-Base interactions energy: -234.561 where: short stacking energy: -124.486 Base-Backbone interact. energy: -0.239 local terms energy: -143.562357 where: bonds (distance) C4'-P energy: -27.702 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -38.328 flat angles P-C4'-P energy: -17.164 tors. eta vs tors. theta energy: -32.979 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -352.690264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.690264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.882587 (E_RNA) where: Base-Base interactions energy: -224.224 where: short stacking energy: -106.947 Base-Backbone interact. energy: -0.194 local terms energy: -128.465535 where: bonds (distance) C4'-P energy: -29.177 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -21.947 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: 8, replica: 2 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -353.230975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.230975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.508757 (E_RNA) where: Base-Base interactions energy: -218.719 where: short stacking energy: -97.965 Base-Backbone interact. energy: -0.146 local terms energy: -134.644071 where: bonds (distance) C4'-P energy: -20.524 bonds (distance) P-C4' energy: -38.696 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -23.837 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: 9, replica: 5 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -322.174514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.174514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.579842 (E_RNA) where: Base-Base interactions energy: -217.086 where: short stacking energy: -99.130 Base-Backbone interact. energy: -0.199 local terms energy: -105.295316 where: bonds (distance) C4'-P energy: -23.694 bonds (distance) P-C4' energy: -22.150 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -7.595 tors. eta vs tors. theta energy: -22.909 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: 10, replica: 7 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -325.452524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.452524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.647454 (E_RNA) where: Base-Base interactions energy: -211.593 where: short stacking energy: -98.526 Base-Backbone interact. energy: -0.207 local terms energy: -113.847448 where: bonds (distance) C4'-P energy: -28.468 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -25.182 flat angles P-C4'-P energy: -13.519 tors. eta vs tors. theta energy: -19.007 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: 1, replica: 3 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -579.924044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.924044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.931582 (E_RNA) where: Base-Base interactions energy: -402.265 where: short stacking energy: -178.563 Base-Backbone interact. energy: -1.687 local terms energy: -175.980127 where: bonds (distance) C4'-P energy: -34.927 bonds (distance) P-C4' energy: -31.298 flat angles C4'-P-C4' energy: -36.108 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -48.811 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -556.602915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.602915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.745732 (E_RNA) where: Base-Base interactions energy: -369.609 where: short stacking energy: -165.648 Base-Backbone interact. energy: -0.374 local terms energy: -186.762256 where: bonds (distance) C4'-P energy: -36.829 bonds (distance) P-C4' energy: -38.829 flat angles C4'-P-C4' energy: -37.232 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -54.622 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -537.715773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.715773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.063613 (E_RNA) where: Base-Base interactions energy: -372.541 where: short stacking energy: -173.180 Base-Backbone interact. energy: -0.291 local terms energy: -165.231794 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -32.589 flat angles C4'-P-C4' energy: -27.786 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -51.104 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -455.860322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.860322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.100055 (E_RNA) where: Base-Base interactions energy: -287.214 where: short stacking energy: -135.588 Base-Backbone interact. energy: 0.323 local terms energy: -169.209277 where: bonds (distance) C4'-P energy: -36.368 bonds (distance) P-C4' energy: -37.958 flat angles C4'-P-C4' energy: -35.393 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -40.132 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -404.841527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.841527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.841527 (E_RNA) where: Base-Base interactions energy: -258.816 where: short stacking energy: -132.779 Base-Backbone interact. energy: -0.430 local terms energy: -145.595940 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -36.515 flat angles C4'-P-C4' energy: -27.216 flat angles P-C4'-P energy: -27.154 tors. eta vs tors. theta energy: -33.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -364.021954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.021954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.198524 (E_RNA) where: Base-Base interactions energy: -223.648 where: short stacking energy: -101.960 Base-Backbone interact. energy: -0.335 local terms energy: -140.215336 where: bonds (distance) C4'-P energy: -30.298 bonds (distance) P-C4' energy: -31.753 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -22.274 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: 7, replica: 1 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -363.273087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.273087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.362053 (E_RNA) where: Base-Base interactions energy: -229.453 where: short stacking energy: -118.242 Base-Backbone interact. energy: -0.102 local terms energy: -133.806217 where: bonds (distance) C4'-P energy: -30.196 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -28.177 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: 8, replica: 5 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -354.320624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.320624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.530643 (E_RNA) where: Base-Base interactions energy: -225.525 where: short stacking energy: -95.081 Base-Backbone interact. energy: -0.246 local terms energy: -128.759039 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -34.395 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -26.388 tors. eta vs tors. theta energy: -13.553 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: 9, replica: 2 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -344.162162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.162162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.197473 (E_RNA) where: Base-Base interactions energy: -220.784 where: short stacking energy: -92.156 Base-Backbone interact. energy: 0.506 local terms energy: -123.919904 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -22.151 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -322.712431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.712431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.843608 (E_RNA) where: Base-Base interactions energy: -203.481 where: short stacking energy: -90.334 Base-Backbone interact. energy: 0.213 local terms energy: -121.576181 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -30.971 flat angles C4'-P-C4' energy: -28.175 flat angles P-C4'-P energy: -15.524 tors. eta vs tors. theta energy: -20.997 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: 1, replica: 4 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -577.106863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.106863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.155851 (E_RNA) where: Base-Base interactions energy: -401.842 where: short stacking energy: -170.240 Base-Backbone interact. energy: -0.407 local terms energy: -174.906594 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -35.089 flat angles C4'-P-C4' energy: -35.662 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -55.451 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: 3 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -558.198916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.198916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.279853 (E_RNA) where: Base-Base interactions energy: -388.066 where: short stacking energy: -175.537 Base-Backbone interact. energy: -0.286 local terms energy: -169.928026 where: bonds (distance) C4'-P energy: -29.526 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -41.465 flat angles P-C4'-P energy: -25.085 tors. eta vs tors. theta energy: -48.434 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -529.293583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.293583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.356241 (E_RNA) where: Base-Base interactions energy: -365.258 where: short stacking energy: -158.783 Base-Backbone interact. energy: -0.208 local terms energy: -163.890155 where: bonds (distance) C4'-P energy: -33.497 bonds (distance) P-C4' energy: -31.546 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -43.292 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -429.396504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.396504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.884975 (E_RNA) where: Base-Base interactions energy: -277.946 where: short stacking energy: -138.772 Base-Backbone interact. energy: -0.376 local terms energy: -151.563353 where: bonds (distance) C4'-P energy: -30.084 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -34.994 flat angles P-C4'-P energy: -26.453 tors. eta vs tors. theta energy: -34.455 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: 9 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -387.358843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.358843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.454837 (E_RNA) where: Base-Base interactions energy: -242.235 where: short stacking energy: -127.960 Base-Backbone interact. energy: 1.990 local terms energy: -147.209329 where: bonds (distance) C4'-P energy: -30.474 bonds (distance) P-C4' energy: -30.921 flat angles C4'-P-C4' energy: -36.845 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -27.697 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -377.167158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.167158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.324391 (E_RNA) where: Base-Base interactions energy: -236.782 where: short stacking energy: -114.154 Base-Backbone interact. energy: -0.276 local terms energy: -140.265620 where: bonds (distance) C4'-P energy: -27.156 bonds (distance) P-C4' energy: -32.148 flat angles C4'-P-C4' energy: -34.919 flat angles P-C4'-P energy: -16.890 tors. eta vs tors. theta energy: -29.152 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -353.477512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.477512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.532244 (E_RNA) where: Base-Base interactions energy: -211.496 where: short stacking energy: -90.948 Base-Backbone interact. energy: 0.647 local terms energy: -142.682544 where: bonds (distance) C4'-P energy: -31.288 bonds (distance) P-C4' energy: -35.516 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -16.832 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -363.817893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.817893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.045537 (E_RNA) where: Base-Base interactions energy: -232.023 where: short stacking energy: -101.781 Base-Backbone interact. energy: -0.405 local terms energy: -131.617021 where: bonds (distance) C4'-P energy: -30.016 bonds (distance) P-C4' energy: -32.371 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -14.983 tors. eta vs tors. theta energy: -23.678 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: 9, replica: 7 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -326.487637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.487637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.715188 (E_RNA) where: Base-Base interactions energy: -200.658 where: short stacking energy: -96.751 Base-Backbone interact. energy: 1.503 local terms energy: -128.560319 where: bonds (distance) C4'-P energy: -24.125 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -34.288 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -18.690 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -338.181168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.181168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.392411 (E_RNA) where: Base-Base interactions energy: -207.028 where: short stacking energy: -92.151 Base-Backbone interact. energy: -1.062 local terms energy: -130.302207 where: bonds (distance) C4'-P energy: -29.637 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -34.372 flat angles P-C4'-P energy: -13.941 tors. eta vs tors. theta energy: -22.632 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: 1, replica: 4 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -557.371540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.371540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.604281 (E_RNA) where: Base-Base interactions energy: -374.101 where: short stacking energy: -163.501 Base-Backbone interact. energy: -0.799 local terms energy: -182.704501 where: bonds (distance) C4'-P energy: -26.162 bonds (distance) P-C4' energy: -39.062 flat angles C4'-P-C4' energy: -39.264 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -52.587 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: 3 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -553.703743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.703743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.937775 (E_RNA) where: Base-Base interactions energy: -372.628 where: short stacking energy: -152.384 Base-Backbone interact. energy: -0.778 local terms energy: -180.531133 where: bonds (distance) C4'-P energy: -34.885 bonds (distance) P-C4' energy: -31.963 flat angles C4'-P-C4' energy: -37.176 flat angles P-C4'-P energy: -28.525 tors. eta vs tors. theta energy: -47.982 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -531.757739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.757739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.232323 (E_RNA) where: Base-Base interactions energy: -361.754 where: short stacking energy: -165.642 Base-Backbone interact. energy: -0.842 local terms energy: -169.636647 where: bonds (distance) C4'-P energy: -31.826 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -32.819 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -50.253 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: 249 Temperature: 1.050000 Total energy: -438.677505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.677505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.807363 (E_RNA) where: Base-Base interactions energy: -280.361 where: short stacking energy: -130.533 Base-Backbone interact. energy: -0.011 local terms energy: -158.434853 where: bonds (distance) C4'-P energy: -34.365 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -34.320 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -36.795 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: 9 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -384.761252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.761252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.414525 (E_RNA) where: Base-Base interactions energy: -236.777 where: short stacking energy: -122.180 Base-Backbone interact. energy: -0.213 local terms energy: -148.424680 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -30.727 flat angles C4'-P-C4' energy: -37.600 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -35.149 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -368.648751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.648751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.953536 (E_RNA) where: Base-Base interactions energy: -217.524 where: short stacking energy: -110.209 Base-Backbone interact. energy: -0.067 local terms energy: -151.362494 where: bonds (distance) C4'-P energy: -29.379 bonds (distance) P-C4' energy: -38.672 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -28.002 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: 1 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -376.198702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.198702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.325495 (E_RNA) where: Base-Base interactions energy: -238.678 where: short stacking energy: -123.171 Base-Backbone interact. energy: -1.005 local terms energy: -136.642439 where: bonds (distance) C4'-P energy: -31.183 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -16.384 tors. eta vs tors. theta energy: -32.217 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: 8, replica: 7 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -349.187348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.187348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.956737 (E_RNA) where: Base-Base interactions energy: -213.907 where: short stacking energy: -98.104 Base-Backbone interact. energy: -0.811 local terms energy: -135.238750 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -34.328 flat angles C4'-P-C4' energy: -35.221 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -17.388 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -335.083878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.083878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.427299 (E_RNA) where: Base-Base interactions energy: -206.187 where: short stacking energy: -101.685 Base-Backbone interact. energy: -0.206 local terms energy: -129.034177 where: bonds (distance) C4'-P energy: -33.189 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -23.929 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -20.699 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: 10, replica: 2 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -322.617334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.617334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.728585 (E_RNA) where: Base-Base interactions energy: -207.639 where: short stacking energy: -87.899 Base-Backbone interact. energy: 3.486 local terms energy: -118.575300 where: bonds (distance) C4'-P energy: -29.586 bonds (distance) P-C4' energy: -32.807 flat angles C4'-P-C4' energy: -19.932 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -16.931 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: 1, replica: 4 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -555.830763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.830763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.855577 (E_RNA) where: Base-Base interactions energy: -379.927 where: short stacking energy: -157.102 Base-Backbone interact. energy: -0.575 local terms energy: -175.353109 where: bonds (distance) C4'-P energy: -35.499 bonds (distance) P-C4' energy: -31.146 flat angles C4'-P-C4' energy: -34.716 flat angles P-C4'-P energy: -28.649 tors. eta vs tors. theta energy: -45.344 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: 3 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -566.217217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.217217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.617597 (E_RNA) where: Base-Base interactions energy: -382.330 where: short stacking energy: -169.641 Base-Backbone interact. energy: 0.125 local terms energy: -184.413109 where: bonds (distance) C4'-P energy: -33.078 bonds (distance) P-C4' energy: -33.132 flat angles C4'-P-C4' energy: -41.682 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -52.646 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -513.640390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.640390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.683888 (E_RNA) where: Base-Base interactions energy: -341.500 where: short stacking energy: -150.100 Base-Backbone interact. energy: -1.042 local terms energy: -171.142081 where: bonds (distance) C4'-P energy: -30.965 bonds (distance) P-C4' energy: -37.213 flat angles C4'-P-C4' energy: -37.836 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -44.477 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: 4, replica: 8 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -439.402909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.402909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.492375 (E_RNA) where: Base-Base interactions energy: -296.837 where: short stacking energy: -149.062 Base-Backbone interact. energy: -0.588 local terms energy: -142.067236 where: bonds (distance) C4'-P energy: -26.436 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -40.311 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: 5, replica: 9 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -413.129116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.129116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.320118 (E_RNA) where: Base-Base interactions energy: -265.058 where: short stacking energy: -130.043 Base-Backbone interact. energy: -0.192 local terms energy: -148.070262 where: bonds (distance) C4'-P energy: -32.343 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -37.931 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -370.089772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.089772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.638075 (E_RNA) where: Base-Base interactions energy: -222.309 where: short stacking energy: -114.133 Base-Backbone interact. energy: 0.170 local terms energy: -148.499575 where: bonds (distance) C4'-P energy: -30.052 bonds (distance) P-C4' energy: -31.740 flat angles C4'-P-C4' energy: -36.349 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -32.079 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: 7, replica: 7 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -344.529913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.529913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.623830 (E_RNA) where: Base-Base interactions energy: -227.839 where: short stacking energy: -108.192 Base-Backbone interact. energy: -1.215 local terms energy: -115.569132 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -30.028 flat angles C4'-P-C4' energy: -24.071 flat angles P-C4'-P energy: -11.189 tors. eta vs tors. theta energy: -26.241 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: 8, replica: 1 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -362.039701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.039701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.269101 (E_RNA) where: Base-Base interactions energy: -227.364 where: short stacking energy: -107.983 Base-Backbone interact. energy: -0.474 local terms energy: -134.431097 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -35.064 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -15.580 tors. eta vs tors. theta energy: -24.111 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -348.577531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.577531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.998087 (E_RNA) where: Base-Base interactions energy: -209.723 where: short stacking energy: -100.961 Base-Backbone interact. energy: -0.792 local terms energy: -138.482416 where: bonds (distance) C4'-P energy: -35.159 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -33.770 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -27.439 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -333.206675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.206675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.596248 (E_RNA) where: Base-Base interactions energy: -205.696 where: short stacking energy: -99.406 Base-Backbone interact. energy: 0.325 local terms energy: -128.225002 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -33.127 flat angles C4'-P-C4' energy: -35.663 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -19.881 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -558.755604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.755604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.789644 (E_RNA) where: Base-Base interactions energy: -388.972 where: short stacking energy: -162.297 Base-Backbone interact. energy: 0.565 local terms energy: -170.383196 where: bonds (distance) C4'-P energy: -30.638 bonds (distance) P-C4' energy: -39.769 flat angles C4'-P-C4' energy: -33.020 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -44.189 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: 6 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -557.334971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.334971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.525558 (E_RNA) where: Base-Base interactions energy: -379.959 where: short stacking energy: -164.801 Base-Backbone interact. energy: -0.308 local terms energy: -177.258526 where: bonds (distance) C4'-P energy: -34.359 bonds (distance) P-C4' energy: -29.289 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -29.116 tors. eta vs tors. theta energy: -52.966 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: 3 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -539.533397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.533397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.564195 (E_RNA) where: Base-Base interactions energy: -364.012 where: short stacking energy: -165.675 Base-Backbone interact. energy: -1.243 local terms energy: -174.309181 where: bonds (distance) C4'-P energy: -28.071 bonds (distance) P-C4' energy: -34.905 flat angles C4'-P-C4' energy: -33.199 flat angles P-C4'-P energy: -28.409 tors. eta vs tors. theta energy: -49.726 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -431.221792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.221792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.549741 (E_RNA) where: Base-Base interactions energy: -272.839 where: short stacking energy: -137.396 Base-Backbone interact. energy: -0.466 local terms energy: -158.244746 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -35.830 flat angles C4'-P-C4' energy: -33.769 flat angles P-C4'-P energy: -26.118 tors. eta vs tors. theta energy: -38.697 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: 251 Temperature: 1.100000 Total energy: -412.485647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.485647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.840618 (E_RNA) where: Base-Base interactions energy: -269.959 where: short stacking energy: -127.750 Base-Backbone interact. energy: -0.231 local terms energy: -142.650486 where: bonds (distance) C4'-P energy: -26.758 bonds (distance) P-C4' energy: -31.936 flat angles C4'-P-C4' energy: -33.530 flat angles P-C4'-P energy: -15.679 tors. eta vs tors. theta energy: -34.746 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -377.347669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.347669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.879077 (E_RNA) where: Base-Base interactions energy: -240.485 where: short stacking energy: -125.142 Base-Backbone interact. energy: -0.227 local terms energy: -137.166592 where: bonds (distance) C4'-P energy: -22.680 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -35.534 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -26.458 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: 7 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -363.453573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.453573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.844874 (E_RNA) where: Base-Base interactions energy: -238.908 where: short stacking energy: -110.908 Base-Backbone interact. energy: 1.208 local terms energy: -126.145547 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -33.195 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -15.102 tors. eta vs tors. theta energy: -24.075 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: 251 Temperature: 1.250000 Total energy: -354.278547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.278547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.462226 (E_RNA) where: Base-Base interactions energy: -211.877 where: short stacking energy: -101.829 Base-Backbone interact. energy: 0.185 local terms energy: -142.769994 where: bonds (distance) C4'-P energy: -29.925 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -34.520 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -29.184 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: 9, replica: 5 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -354.800792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.800792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.811638 (E_RNA) where: Base-Base interactions energy: -223.345 where: short stacking energy: -99.795 Base-Backbone interact. energy: 1.739 local terms energy: -133.205896 where: bonds (distance) C4'-P energy: -27.517 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -27.753 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -28.994 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -321.977897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.977897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.150356 (E_RNA) where: Base-Base interactions energy: -195.910 where: short stacking energy: -83.597 Base-Backbone interact. energy: -0.574 local terms energy: -125.666032 where: bonds (distance) C4'-P energy: -35.417 bonds (distance) P-C4' energy: -33.431 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -15.830 tors. eta vs tors. theta energy: -10.820 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: 1, replica: 6 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -559.548970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.548970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.548970 (E_RNA) where: Base-Base interactions energy: -382.367 where: short stacking energy: -174.233 Base-Backbone interact. energy: 0.373 local terms energy: -177.555502 where: bonds (distance) C4'-P energy: -31.232 bonds (distance) P-C4' energy: -35.265 flat angles C4'-P-C4' energy: -37.907 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -49.736 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: 4 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -555.891530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.891530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.895734 (E_RNA) where: Base-Base interactions energy: -380.947 where: short stacking energy: -170.968 Base-Backbone interact. energy: -0.061 local terms energy: -174.887536 where: bonds (distance) C4'-P energy: -31.306 bonds (distance) P-C4' energy: -37.128 flat angles C4'-P-C4' energy: -38.706 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -48.205 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -543.651583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.651583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.798969 (E_RNA) where: Base-Base interactions energy: -371.335 where: short stacking energy: -171.633 Base-Backbone interact. energy: -0.152 local terms energy: -172.311855 where: bonds (distance) C4'-P energy: -27.594 bonds (distance) P-C4' energy: -31.777 flat angles C4'-P-C4' energy: -36.433 flat angles P-C4'-P energy: -25.049 tors. eta vs tors. theta energy: -51.459 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -423.087882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.087882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.237564 (E_RNA) where: Base-Base interactions energy: -264.841 where: short stacking energy: -123.623 Base-Backbone interact. energy: 0.493 local terms energy: -158.889534 where: bonds (distance) C4'-P energy: -31.574 bonds (distance) P-C4' energy: -34.158 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -35.729 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: 10 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -397.100906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.100906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.526576 (E_RNA) where: Base-Base interactions energy: -244.198 where: short stacking energy: -122.838 Base-Backbone interact. energy: -0.215 local terms energy: -153.113432 where: bonds (distance) C4'-P energy: -30.131 bonds (distance) P-C4' energy: -33.540 flat angles C4'-P-C4' energy: -36.244 flat angles P-C4'-P energy: -16.815 tors. eta vs tors. theta energy: -36.384 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -402.792990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.792990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.128103 (E_RNA) where: Base-Base interactions energy: -266.833 where: short stacking energy: -126.683 Base-Backbone interact. energy: -0.503 local terms energy: -135.791524 where: bonds (distance) C4'-P energy: -30.980 bonds (distance) P-C4' energy: -30.956 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -26.050 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -366.175238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.175238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.303208 (E_RNA) where: Base-Base interactions energy: -239.390 where: short stacking energy: -110.627 Base-Backbone interact. energy: -0.734 local terms energy: -126.179813 where: bonds (distance) C4'-P energy: -27.727 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -35.680 flat angles P-C4'-P energy: -11.717 tors. eta vs tors. theta energy: -21.147 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -346.612865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.612865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.725016 (E_RNA) where: Base-Base interactions energy: -226.474 where: short stacking energy: -108.753 Base-Backbone interact. energy: 0.594 local terms energy: -120.844652 where: bonds (distance) C4'-P energy: -30.795 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -12.041 tors. eta vs tors. theta energy: -17.524 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: 9, replica: 2 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -335.444238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.444238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.487107 (E_RNA) where: Base-Base interactions energy: -217.521 where: short stacking energy: -103.868 Base-Backbone interact. energy: 0.701 local terms energy: -119.667124 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: -19.194 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -340.115542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.115542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.245664 (E_RNA) where: Base-Base interactions energy: -214.518 where: short stacking energy: -98.207 Base-Backbone interact. energy: -0.147 local terms energy: -125.580044 where: bonds (distance) C4'-P energy: -31.894 bonds (distance) P-C4' energy: -28.111 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -17.577 tors. eta vs tors. theta energy: -21.344 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: 1, replica: 6 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -555.991549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.991549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.247371 (E_RNA) where: Base-Base interactions energy: -370.625 where: short stacking energy: -165.762 Base-Backbone interact. energy: -0.954 local terms energy: -184.668501 where: bonds (distance) C4'-P energy: -35.857 bonds (distance) P-C4' energy: -34.779 flat angles C4'-P-C4' energy: -38.982 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -49.637 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: 3 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -552.608697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.608697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.656201 (E_RNA) where: Base-Base interactions energy: -375.213 where: short stacking energy: -176.381 Base-Backbone interact. energy: -0.811 local terms energy: -176.632225 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -34.565 flat angles C4'-P-C4' energy: -40.029 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -53.103 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -529.582908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.582908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.805104 (E_RNA) where: Base-Base interactions energy: -366.464 where: short stacking energy: -162.349 Base-Backbone interact. energy: -1.566 local terms energy: -161.775027 where: bonds (distance) C4'-P energy: -19.656 bonds (distance) P-C4' energy: -37.234 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -48.568 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -409.385751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.385751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.834556 (E_RNA) where: Base-Base interactions energy: -253.011 where: short stacking energy: -141.466 Base-Backbone interact. energy: -0.272 local terms energy: -156.551301 where: bonds (distance) C4'-P energy: -33.389 bonds (distance) P-C4' energy: -33.102 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -26.025 tors. eta vs tors. theta energy: -34.274 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: 9 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -411.493164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.493164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.627796 (E_RNA) where: Base-Base interactions energy: -272.395 where: short stacking energy: -120.052 Base-Backbone interact. energy: -0.131 local terms energy: -139.102681 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -35.326 flat angles C4'-P-C4' energy: -25.788 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -26.246 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: 6, replica: 1 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -384.958753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.958753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.730918 (E_RNA) where: Base-Base interactions energy: -239.478 where: short stacking energy: -111.145 Base-Backbone interact. energy: 1.191 local terms energy: -147.443413 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -30.767 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -34.805 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -405.218199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.218199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.323342 (E_RNA) where: Base-Base interactions energy: -273.637 where: short stacking energy: -111.797 Base-Backbone interact. energy: -0.252 local terms energy: -131.435093 where: bonds (distance) C4'-P energy: -29.964 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -16.966 tors. eta vs tors. theta energy: -26.271 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: 8, replica: 2 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -363.439375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.439375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.541654 (E_RNA) where: Base-Base interactions energy: -231.085 where: short stacking energy: -106.501 Base-Backbone interact. energy: -0.206 local terms energy: -132.249933 where: bonds (distance) C4'-P energy: -28.261 bonds (distance) P-C4' energy: -31.822 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -22.728 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: 9, replica: 7 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -334.627018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.627018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.846206 (E_RNA) where: Base-Base interactions energy: -219.393 where: short stacking energy: -100.749 Base-Backbone interact. energy: -0.361 local terms energy: -115.091967 where: bonds (distance) C4'-P energy: -31.973 bonds (distance) P-C4' energy: -32.718 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -1.771 tors. eta vs tors. theta energy: -15.677 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -331.834810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.834810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.160664 (E_RNA) where: Base-Base interactions energy: -215.716 where: short stacking energy: -94.956 Base-Backbone interact. energy: -0.743 local terms energy: -115.701381 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -33.206 flat angles C4'-P-C4' energy: -25.682 flat angles P-C4'-P energy: -10.568 tors. eta vs tors. theta energy: -20.780 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: 1, replica: 3 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -586.329815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.329815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.436970 (E_RNA) where: Base-Base interactions energy: -384.694 where: short stacking energy: -186.462 Base-Backbone interact. energy: -0.284 local terms energy: -201.459408 where: bonds (distance) C4'-P energy: -37.206 bonds (distance) P-C4' energy: -38.586 flat angles C4'-P-C4' energy: -40.534 flat angles P-C4'-P energy: -29.632 tors. eta vs tors. theta energy: -55.502 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: 254 Temperature: 0.950000 Total energy: -559.523384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.523384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.550610 (E_RNA) where: Base-Base interactions energy: -383.270 where: short stacking energy: -168.758 Base-Backbone interact. energy: -0.450 local terms energy: -175.830624 where: bonds (distance) C4'-P energy: -29.411 bonds (distance) P-C4' energy: -32.786 flat angles C4'-P-C4' energy: -40.041 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -52.556 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: 3, replica: 4 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -523.923992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.923992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.175515 (E_RNA) where: Base-Base interactions energy: -366.284 where: short stacking energy: -160.784 Base-Backbone interact. energy: -0.462 local terms energy: -157.429491 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -34.270 flat angles C4'-P-C4' energy: -33.782 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -44.433 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -406.638885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.638885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.762246 (E_RNA) where: Base-Base interactions energy: -240.342 where: short stacking energy: -117.885 Base-Backbone interact. energy: -0.188 local terms energy: -166.232258 where: bonds (distance) C4'-P energy: -35.227 bonds (distance) P-C4' energy: -36.327 flat angles C4'-P-C4' energy: -41.060 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -29.630 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -424.860075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.860075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.889961 (E_RNA) where: Base-Base interactions energy: -268.418 where: short stacking energy: -122.014 Base-Backbone interact. energy: -0.028 local terms energy: -156.444512 where: bonds (distance) C4'-P energy: -29.238 bonds (distance) P-C4' energy: -29.972 flat angles C4'-P-C4' energy: -39.172 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -37.078 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: 6, replica: 1 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -368.359023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.359023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.395265 (E_RNA) where: Base-Base interactions energy: -225.523 where: short stacking energy: -102.836 Base-Backbone interact. energy: -0.275 local terms energy: -142.597546 where: bonds (distance) C4'-P energy: -31.263 bonds (distance) P-C4' energy: -28.704 flat angles C4'-P-C4' energy: -39.616 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -25.470 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -401.028229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.028229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.217438 (E_RNA) where: Base-Base interactions energy: -257.450 where: short stacking energy: -109.377 Base-Backbone interact. energy: -0.517 local terms energy: -143.251108 where: bonds (distance) C4'-P energy: -23.641 bonds (distance) P-C4' energy: -37.271 flat angles C4'-P-C4' energy: -36.523 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -24.682 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -342.301596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.301596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.171125 (E_RNA) where: Base-Base interactions energy: -194.495 where: short stacking energy: -91.792 Base-Backbone interact. energy: -0.441 local terms energy: -148.234279 where: bonds (distance) C4'-P energy: -29.966 bonds (distance) P-C4' energy: -38.615 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -26.562 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: 5 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -336.886547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.886547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.077837 (E_RNA) where: Base-Base interactions energy: -211.252 where: short stacking energy: -92.515 Base-Backbone interact. energy: -0.140 local terms energy: -125.685765 where: bonds (distance) C4'-P energy: -31.047 bonds (distance) P-C4' energy: -35.625 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -11.462 tors. eta vs tors. theta energy: -16.705 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -327.168802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.168802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.435758 (E_RNA) where: Base-Base interactions energy: -209.598 where: short stacking energy: -94.601 Base-Backbone interact. energy: -0.125 local terms energy: -117.712487 where: bonds (distance) C4'-P energy: -33.483 bonds (distance) P-C4' energy: -25.319 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -9.614 tors. eta vs tors. theta energy: -19.732 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: 1, replica: 3 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -566.506007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.506007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.640280 (E_RNA) where: Base-Base interactions energy: -382.845 where: short stacking energy: -181.793 Base-Backbone interact. energy: 0.438 local terms energy: -184.233202 where: bonds (distance) C4'-P energy: -33.831 bonds (distance) P-C4' energy: -33.853 flat angles C4'-P-C4' energy: -41.430 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -51.347 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: 6 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -554.730582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.730582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.956657 (E_RNA) where: Base-Base interactions energy: -384.529 where: short stacking energy: -165.000 Base-Backbone interact. energy: -0.314 local terms energy: -170.113931 where: bonds (distance) C4'-P energy: -35.456 bonds (distance) P-C4' energy: -32.233 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -46.890 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: 4 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -530.364271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.364271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.458239 (E_RNA) where: Base-Base interactions energy: -357.834 where: short stacking energy: -150.733 Base-Backbone interact. energy: 1.258 local terms energy: -173.882018 where: bonds (distance) C4'-P energy: -33.232 bonds (distance) P-C4' energy: -34.651 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -28.133 tors. eta vs tors. theta energy: -45.732 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: 9 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -438.749367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.749367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.176789 (E_RNA) where: Base-Base interactions energy: -275.635 where: short stacking energy: -133.398 Base-Backbone interact. energy: 2.985 local terms energy: -166.527489 where: bonds (distance) C4'-P energy: -27.421 bonds (distance) P-C4' energy: -37.717 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -32.715 tors. eta vs tors. theta energy: -38.795 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -385.481582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.481582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.575625 (E_RNA) where: Base-Base interactions energy: -245.322 where: short stacking energy: -120.262 Base-Backbone interact. energy: -0.430 local terms energy: -139.823294 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -33.349 flat angles C4'-P-C4' energy: -35.045 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -27.054 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: 6, replica: 1 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -366.860253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.860253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.262440 (E_RNA) where: Base-Base interactions energy: -231.040 where: short stacking energy: -106.331 Base-Backbone interact. energy: -0.284 local terms energy: -135.938361 where: bonds (distance) C4'-P energy: -35.311 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -19.893 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -387.348887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.348887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.557840 (E_RNA) where: Base-Base interactions energy: -238.446 where: short stacking energy: -117.656 Base-Backbone interact. energy: -0.890 local terms energy: -148.222419 where: bonds (distance) C4'-P energy: -30.537 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -36.950 flat angles P-C4'-P energy: -17.014 tors. eta vs tors. theta energy: -37.952 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: 8, replica: 2 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -357.525685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.525685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.798991 (E_RNA) where: Base-Base interactions energy: -219.879 where: short stacking energy: -111.150 Base-Backbone interact. energy: -0.201 local terms energy: -137.718367 where: bonds (distance) C4'-P energy: -33.054 bonds (distance) P-C4' energy: -30.214 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -12.743 tors. eta vs tors. theta energy: -29.590 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: 9, replica: 5 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -355.677087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.677087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.744737 (E_RNA) where: Base-Base interactions energy: -238.716 where: short stacking energy: -108.476 Base-Backbone interact. energy: -0.477 local terms energy: -116.551224 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -23.394 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -23.790 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: 10, replica: 7 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -341.560322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.560322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.676057 (E_RNA) where: Base-Base interactions energy: -217.452 where: short stacking energy: -101.544 Base-Backbone interact. energy: -0.268 local terms energy: -123.955988 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -25.328 flat angles P-C4'-P energy: -14.819 tors. eta vs tors. theta energy: -26.223 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -570.714753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.714753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.798543 (E_RNA) where: Base-Base interactions energy: -384.701 where: short stacking energy: -175.862 Base-Backbone interact. energy: -0.278 local terms energy: -185.820164 where: bonds (distance) C4'-P energy: -33.600 bonds (distance) P-C4' energy: -36.280 flat angles C4'-P-C4' energy: -39.029 flat angles P-C4'-P energy: -25.896 tors. eta vs tors. theta energy: -51.015 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -551.023258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.023258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.111990 (E_RNA) where: Base-Base interactions energy: -382.236 where: short stacking energy: -156.676 Base-Backbone interact. energy: -0.305 local terms energy: -168.570510 where: bonds (distance) C4'-P energy: -29.955 bonds (distance) P-C4' energy: -33.587 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -25.325 tors. eta vs tors. theta energy: -46.612 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: 4 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -530.901063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.901063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.220656 (E_RNA) where: Base-Base interactions energy: -369.506 where: short stacking energy: -167.951 Base-Backbone interact. energy: -0.302 local terms energy: -161.412658 where: bonds (distance) C4'-P energy: -28.745 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -38.150 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -47.611 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: 9 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -455.766153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.766153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.919993 (E_RNA) where: Base-Base interactions energy: -301.820 where: short stacking energy: -145.216 Base-Backbone interact. energy: -0.311 local terms energy: -153.788622 where: bonds (distance) C4'-P energy: -32.531 bonds (distance) P-C4' energy: -32.549 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -36.063 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -393.129948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.129948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.796928 (E_RNA) where: Base-Base interactions energy: -236.497 where: short stacking energy: -118.966 Base-Backbone interact. energy: -0.800 local terms energy: -156.499168 where: bonds (distance) C4'-P energy: -33.559 bonds (distance) P-C4' energy: -36.356 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -32.963 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: 1 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -387.236850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.236850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.274987 (E_RNA) where: Base-Base interactions energy: -240.248 where: short stacking energy: -124.081 Base-Backbone interact. energy: -0.077 local terms energy: -146.949453 where: bonds (distance) C4'-P energy: -30.391 bonds (distance) P-C4' energy: -29.817 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -30.415 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -366.621047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.621047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.845911 (E_RNA) where: Base-Base interactions energy: -227.215 where: short stacking energy: -110.181 Base-Backbone interact. energy: 1.217 local terms energy: -140.848560 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -30.491 flat angles C4'-P-C4' energy: -34.781 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -31.072 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: 8, replica: 8 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -341.389817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.389817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.957274 (E_RNA) where: Base-Base interactions energy: -218.999 where: short stacking energy: -98.629 Base-Backbone interact. energy: -0.353 local terms energy: -122.604953 where: bonds (distance) C4'-P energy: -27.354 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -14.705 tors. eta vs tors. theta energy: -21.763 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -337.305992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.305992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.756653 (E_RNA) where: Base-Base interactions energy: -201.569 where: short stacking energy: -85.605 Base-Backbone interact. energy: 1.553 local terms energy: -137.741031 where: bonds (distance) C4'-P energy: -30.780 bonds (distance) P-C4' energy: -34.765 flat angles C4'-P-C4' energy: -26.253 flat angles P-C4'-P energy: -20.839 tors. eta vs tors. theta energy: -25.105 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: 10, replica: 5 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -335.716056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.716056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.980970 (E_RNA) where: Base-Base interactions energy: -212.984 where: short stacking energy: -88.611 Base-Backbone interact. energy: -0.651 local terms energy: -122.346302 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -31.380 flat angles C4'-P-C4' energy: -24.724 flat angles P-C4'-P energy: -17.943 tors. eta vs tors. theta energy: -19.801 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: 1, replica: 3 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -579.644031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.644031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.841223 (E_RNA) where: Base-Base interactions energy: -388.237 where: short stacking energy: -175.614 Base-Backbone interact. energy: -0.012 local terms energy: -191.592426 where: bonds (distance) C4'-P energy: -39.000 bonds (distance) P-C4' energy: -30.966 flat angles C4'-P-C4' energy: -42.535 flat angles P-C4'-P energy: -28.568 tors. eta vs tors. theta energy: -50.524 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -549.018932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.018932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.101053 (E_RNA) where: Base-Base interactions energy: -370.295 where: short stacking energy: -156.027 Base-Backbone interact. energy: -0.373 local terms energy: -178.432390 where: bonds (distance) C4'-P energy: -34.116 bonds (distance) P-C4' energy: -33.182 flat angles C4'-P-C4' energy: -37.608 flat angles P-C4'-P energy: -26.956 tors. eta vs tors. theta energy: -46.570 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -548.252043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.252043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.310270 (E_RNA) where: Base-Base interactions energy: -374.883 where: short stacking energy: -156.740 Base-Backbone interact. energy: -1.684 local terms energy: -171.743998 where: bonds (distance) C4'-P energy: -36.906 bonds (distance) P-C4' energy: -32.626 flat angles C4'-P-C4' energy: -34.655 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -44.385 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -469.975337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.975337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.470433 (E_RNA) where: Base-Base interactions energy: -315.342 where: short stacking energy: -140.687 Base-Backbone interact. energy: -0.555 local terms energy: -154.573014 where: bonds (distance) C4'-P energy: -31.094 bonds (distance) P-C4' energy: -31.475 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -38.894 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -395.753361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.753361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.069948 (E_RNA) where: Base-Base interactions energy: -242.570 where: short stacking energy: -120.589 Base-Backbone interact. energy: -0.189 local terms energy: -153.311010 where: bonds (distance) C4'-P energy: -32.338 bonds (distance) P-C4' energy: -34.326 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -31.700 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -389.525145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.525145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.575300 (E_RNA) where: Base-Base interactions energy: -242.676 where: short stacking energy: -122.129 Base-Backbone interact. energy: 0.740 local terms energy: -147.639317 where: bonds (distance) C4'-P energy: -33.995 bonds (distance) P-C4' energy: -30.228 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -18.163 tors. eta vs tors. theta energy: -34.880 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: 7, replica: 2 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -372.403692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.403692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.524406 (E_RNA) where: Base-Base interactions energy: -218.831 where: short stacking energy: -99.562 Base-Backbone interact. energy: -0.404 local terms energy: -153.289079 where: bonds (distance) C4'-P energy: -30.388 bonds (distance) P-C4' energy: -38.569 flat angles C4'-P-C4' energy: -35.921 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -23.817 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -341.184518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.184518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.179245 (E_RNA) where: Base-Base interactions energy: -211.786 where: short stacking energy: -90.598 Base-Backbone interact. energy: 0.915 local terms energy: -133.307805 where: bonds (distance) C4'-P energy: -29.130 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -34.714 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -23.080 Dist. restrs. and SS energy: 2.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -329.317057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.317057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.747313 (E_RNA) where: Base-Base interactions energy: -192.733 where: short stacking energy: -85.007 Base-Backbone interact. energy: 0.572 local terms energy: -137.585982 where: bonds (distance) C4'-P energy: -32.500 bonds (distance) P-C4' energy: -35.836 flat angles C4'-P-C4' energy: -24.980 flat angles P-C4'-P energy: -29.435 tors. eta vs tors. theta energy: -14.835 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: 10, replica: 5 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -343.736522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.736522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.897762 (E_RNA) where: Base-Base interactions energy: -216.578 where: short stacking energy: -101.088 Base-Backbone interact. energy: 0.492 local terms energy: -127.811228 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -29.449 flat angles C4'-P-C4' energy: -28.164 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -21.753 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: 1, replica: 4 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -567.433809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.433809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.449355 (E_RNA) where: Base-Base interactions energy: -382.191 where: short stacking energy: -173.905 Base-Backbone interact. energy: -0.456 local terms energy: -184.802416 where: bonds (distance) C4'-P energy: -35.882 bonds (distance) P-C4' energy: -30.206 flat angles C4'-P-C4' energy: -38.469 flat angles P-C4'-P energy: -25.930 tors. eta vs tors. theta energy: -54.316 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -561.359821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.359821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.563738 (E_RNA) where: Base-Base interactions energy: -385.985 where: short stacking energy: -176.437 Base-Backbone interact. energy: -0.015 local terms energy: -175.563815 where: bonds (distance) C4'-P energy: -31.956 bonds (distance) P-C4' energy: -29.684 flat angles C4'-P-C4' energy: -34.456 flat angles P-C4'-P energy: -26.793 tors. eta vs tors. theta energy: -52.675 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: 258 Temperature: 1.000000 Total energy: -528.651799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.651799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.032038 (E_RNA) where: Base-Base interactions energy: -358.016 where: short stacking energy: -154.580 Base-Backbone interact. energy: 0.263 local terms energy: -171.279821 where: bonds (distance) C4'-P energy: -33.966 bonds (distance) P-C4' energy: -33.849 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -45.215 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: 9 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -478.453328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.453328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.542901 (E_RNA) where: Base-Base interactions energy: -312.372 where: short stacking energy: -149.999 Base-Backbone interact. energy: -0.028 local terms energy: -166.142245 where: bonds (distance) C4'-P energy: -36.135 bonds (distance) P-C4' energy: -33.388 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -42.699 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -390.169402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.169402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.261974 (E_RNA) where: Base-Base interactions energy: -246.924 where: short stacking energy: -113.923 Base-Backbone interact. energy: -0.469 local terms energy: -142.869484 where: bonds (distance) C4'-P energy: -31.590 bonds (distance) P-C4' energy: -34.496 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -26.775 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: 6, replica: 10 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -388.737744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.737744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.836047 (E_RNA) where: Base-Base interactions energy: -245.035 where: short stacking energy: -114.478 Base-Backbone interact. energy: 0.703 local terms energy: -144.504636 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -31.807 flat angles C4'-P-C4' energy: -38.997 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -25.032 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -362.325087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.325087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.765182 (E_RNA) where: Base-Base interactions energy: -222.819 where: short stacking energy: -100.954 Base-Backbone interact. energy: 0.203 local terms energy: -140.149849 where: bonds (distance) C4'-P energy: -36.656 bonds (distance) P-C4' energy: -36.553 flat angles C4'-P-C4' energy: -34.565 flat angles P-C4'-P energy: -15.354 tors. eta vs tors. theta energy: -17.022 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -363.532846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.532846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.564814 (E_RNA) where: Base-Base interactions energy: -235.002 where: short stacking energy: -116.093 Base-Backbone interact. energy: -0.223 local terms energy: -128.339602 where: bonds (distance) C4'-P energy: -20.970 bonds (distance) P-C4' energy: -23.112 flat angles C4'-P-C4' energy: -33.293 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -31.185 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -343.585356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.585356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.745383 (E_RNA) where: Base-Base interactions energy: -218.289 where: short stacking energy: -93.098 Base-Backbone interact. energy: -0.320 local terms energy: -125.136506 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -39.133 flat angles C4'-P-C4' energy: -23.385 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: -20.234 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: 10, replica: 8 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -334.412285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.412285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.708125 (E_RNA) where: Base-Base interactions energy: -211.065 where: short stacking energy: -100.430 Base-Backbone interact. energy: 2.712 local terms energy: -126.355108 where: bonds (distance) C4'-P energy: -30.557 bonds (distance) P-C4' energy: -32.166 flat angles C4'-P-C4' energy: -23.874 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -19.404 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: 1, replica: 4 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -561.328671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.328671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.570756 (E_RNA) where: Base-Base interactions energy: -375.467 where: short stacking energy: -162.058 Base-Backbone interact. energy: 0.674 local terms energy: -186.778066 where: bonds (distance) C4'-P energy: -34.925 bonds (distance) P-C4' energy: -40.535 flat angles C4'-P-C4' energy: -37.894 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -51.031 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: 6 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -550.725088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.725088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.742691 (E_RNA) where: Base-Base interactions energy: -382.849 where: short stacking energy: -161.143 Base-Backbone interact. energy: -0.922 local terms energy: -166.971857 where: bonds (distance) C4'-P energy: -34.324 bonds (distance) P-C4' energy: -28.912 flat angles C4'-P-C4' energy: -35.669 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -46.070 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -542.103345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.103345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.542051 (E_RNA) where: Base-Base interactions energy: -365.800 where: short stacking energy: -165.389 Base-Backbone interact. energy: -0.635 local terms energy: -176.107118 where: bonds (distance) C4'-P energy: -28.944 bonds (distance) P-C4' energy: -38.976 flat angles C4'-P-C4' energy: -38.853 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -44.544 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -488.615985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.615985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.758573 (E_RNA) where: Base-Base interactions energy: -332.537 where: short stacking energy: -159.353 Base-Backbone interact. energy: 0.592 local terms energy: -156.813412 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -32.769 flat angles C4'-P-C4' energy: -37.697 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -42.607 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -370.711158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.711158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.173425 (E_RNA) where: Base-Base interactions energy: -223.092 where: short stacking energy: -98.348 Base-Backbone interact. energy: -0.597 local terms energy: -147.484409 where: bonds (distance) C4'-P energy: -31.353 bonds (distance) P-C4' energy: -33.566 flat angles C4'-P-C4' energy: -36.605 flat angles P-C4'-P energy: -18.120 tors. eta vs tors. theta energy: -27.841 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: 10 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -389.703061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.703061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.027459 (E_RNA) where: Base-Base interactions energy: -255.428 where: short stacking energy: -105.550 Base-Backbone interact. energy: -0.717 local terms energy: -133.882711 where: bonds (distance) C4'-P energy: -30.059 bonds (distance) P-C4' energy: -34.311 flat angles C4'-P-C4' energy: -25.716 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -23.892 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -357.211303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.211303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.381458 (E_RNA) where: Base-Base interactions energy: -226.014 where: short stacking energy: -110.323 Base-Backbone interact. energy: -0.256 local terms energy: -131.111469 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -35.573 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -10.327 tors. eta vs tors. theta energy: -28.131 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -370.094162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.094162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.535537 (E_RNA) where: Base-Base interactions energy: -224.834 where: short stacking energy: -102.633 Base-Backbone interact. energy: -0.239 local terms energy: -145.462807 where: bonds (distance) C4'-P energy: -33.642 bonds (distance) P-C4' energy: -33.028 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -25.001 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: 2 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -335.866364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.866364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.949260 (E_RNA) where: Base-Base interactions energy: -210.983 where: short stacking energy: -91.652 Base-Backbone interact. energy: -0.936 local terms energy: -124.030738 where: bonds (distance) C4'-P energy: -33.612 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -12.158 tors. eta vs tors. theta energy: -19.515 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: 10, replica: 8 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -324.059673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.059673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.128293 (E_RNA) where: Base-Base interactions energy: -198.538 where: short stacking energy: -86.551 Base-Backbone interact. energy: -1.644 local terms energy: -123.946522 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -22.644 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -22.740 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: 1, replica: 6 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -566.202564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.202564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.278225 (E_RNA) where: Base-Base interactions energy: -375.366 where: short stacking energy: -158.952 Base-Backbone interact. energy: -1.479 local terms energy: -189.433466 where: bonds (distance) C4'-P energy: -33.908 bonds (distance) P-C4' energy: -37.943 flat angles C4'-P-C4' energy: -39.572 flat angles P-C4'-P energy: -29.613 tors. eta vs tors. theta energy: -48.397 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: 4 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -543.078643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.078643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.298712 (E_RNA) where: Base-Base interactions energy: -358.470 where: short stacking energy: -150.837 Base-Backbone interact. energy: -0.831 local terms energy: -183.996832 where: bonds (distance) C4'-P energy: -31.398 bonds (distance) P-C4' energy: -36.222 flat angles C4'-P-C4' energy: -39.981 flat angles P-C4'-P energy: -25.274 tors. eta vs tors. theta energy: -51.122 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: 3 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -539.702822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.702822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.795127 (E_RNA) where: Base-Base interactions energy: -368.181 where: short stacking energy: -158.323 Base-Backbone interact. energy: 0.829 local terms energy: -172.443033 where: bonds (distance) C4'-P energy: -30.707 bonds (distance) P-C4' energy: -32.438 flat angles C4'-P-C4' energy: -36.790 flat angles P-C4'-P energy: -26.731 tors. eta vs tors. theta energy: -45.777 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: 9 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -517.987126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.987126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.070167 (E_RNA) where: Base-Base interactions energy: -359.732 where: short stacking energy: -153.592 Base-Backbone interact. energy: -0.655 local terms energy: -157.683358 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -32.785 flat angles C4'-P-C4' energy: -36.676 flat angles P-C4'-P energy: -16.730 tors. eta vs tors. theta energy: -44.111 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: 1 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -404.721270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.721270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.721270 (E_RNA) where: Base-Base interactions energy: -257.911 where: short stacking energy: -121.505 Base-Backbone interact. energy: -0.325 local terms energy: -146.484979 where: bonds (distance) C4'-P energy: -29.635 bonds (distance) P-C4' energy: -30.056 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -26.147 tors. eta vs tors. theta energy: -28.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -375.706760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.706760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.756023 (E_RNA) where: Base-Base interactions energy: -243.457 where: short stacking energy: -98.703 Base-Backbone interact. energy: -0.482 local terms energy: -131.817379 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -36.062 flat angles C4'-P-C4' energy: -27.226 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -22.787 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: 7, replica: 5 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -363.185697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.185697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.359794 (E_RNA) where: Base-Base interactions energy: -224.516 where: short stacking energy: -106.311 Base-Backbone interact. energy: -0.455 local terms energy: -138.388327 where: bonds (distance) C4'-P energy: -31.860 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -15.927 tors. eta vs tors. theta energy: -29.793 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: 8, replica: 7 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -362.964430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.964430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.206191 (E_RNA) where: Base-Base interactions energy: -229.869 where: short stacking energy: -115.276 Base-Backbone interact. energy: -0.321 local terms energy: -133.016727 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -27.856 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -30.984 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: 9, replica: 8 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -334.924051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.924051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.102415 (E_RNA) where: Base-Base interactions energy: -215.156 where: short stacking energy: -98.520 Base-Backbone interact. energy: 0.689 local terms energy: -120.635867 where: bonds (distance) C4'-P energy: -29.902 bonds (distance) P-C4' energy: -29.273 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -16.107 tors. eta vs tors. theta energy: -14.055 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: 10, replica: 2 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -327.122457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.122457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.415940 (E_RNA) where: Base-Base interactions energy: -202.954 where: short stacking energy: -86.582 Base-Backbone interact. energy: -0.061 local terms energy: -124.400143 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -21.947 flat angles P-C4'-P energy: -26.282 tors. eta vs tors. theta energy: -19.310 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: 1, replica: 6 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -570.441077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.441077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.536637 (E_RNA) where: Base-Base interactions energy: -379.069 where: short stacking energy: -168.487 Base-Backbone interact. energy: -0.518 local terms energy: -190.950162 where: bonds (distance) C4'-P energy: -39.736 bonds (distance) P-C4' energy: -34.813 flat angles C4'-P-C4' energy: -39.540 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -50.961 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: 3 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -552.739947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.739947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.846001 (E_RNA) where: Base-Base interactions energy: -381.866 where: short stacking energy: -164.741 Base-Backbone interact. energy: -0.129 local terms energy: -170.851207 where: bonds (distance) C4'-P energy: -32.831 bonds (distance) P-C4' energy: -32.522 flat angles C4'-P-C4' energy: -35.136 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -42.647 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -552.356886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.356886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.473703 (E_RNA) where: Base-Base interactions energy: -388.206 where: short stacking energy: -160.006 Base-Backbone interact. energy: 0.943 local terms energy: -165.210255 where: bonds (distance) C4'-P energy: -33.149 bonds (distance) P-C4' energy: -37.001 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -16.703 tors. eta vs tors. theta energy: -45.467 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -526.507456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.507456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.742048 (E_RNA) where: Base-Base interactions energy: -360.521 where: short stacking energy: -158.131 Base-Backbone interact. energy: -0.048 local terms energy: -166.172666 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -33.505 flat angles C4'-P-C4' energy: -37.949 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -49.096 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -394.973412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.973412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.313098 (E_RNA) where: Base-Base interactions energy: -244.896 where: short stacking energy: -127.620 Base-Backbone interact. energy: -0.186 local terms energy: -150.230437 where: bonds (distance) C4'-P energy: -32.705 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -38.102 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -33.161 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: 261 Temperature: 1.150000 Total energy: -363.632041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.632041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.963827 (E_RNA) where: Base-Base interactions energy: -224.710 where: short stacking energy: -89.374 Base-Backbone interact. energy: 0.007 local terms energy: -139.260685 where: bonds (distance) C4'-P energy: -30.448 bonds (distance) P-C4' energy: -33.455 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -20.384 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: 7, replica: 10 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -363.116035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.116035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.117552 (E_RNA) where: Base-Base interactions energy: -233.610 where: short stacking energy: -105.852 Base-Backbone interact. energy: -0.819 local terms energy: -128.688593 where: bonds (distance) C4'-P energy: -21.479 bonds (distance) P-C4' energy: -35.110 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -21.088 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -351.381538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.381538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.553888 (E_RNA) where: Base-Base interactions energy: -222.752 where: short stacking energy: -99.551 Base-Backbone interact. energy: -0.023 local terms energy: -128.779041 where: bonds (distance) C4'-P energy: -33.066 bonds (distance) P-C4' energy: -33.028 flat angles C4'-P-C4' energy: -22.444 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -22.763 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: 9, replica: 8 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -326.879761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.879761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.903894 (E_RNA) where: Base-Base interactions energy: -214.843 where: short stacking energy: -100.184 Base-Backbone interact. energy: -0.264 local terms energy: -111.797051 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -31.233 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -10.722 tors. eta vs tors. theta energy: -14.454 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -341.414927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.414927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.314059 (E_RNA) where: Base-Base interactions energy: -208.273 where: short stacking energy: -103.685 Base-Backbone interact. energy: 0.118 local terms energy: -134.159213 where: bonds (distance) C4'-P energy: -28.807 bonds (distance) P-C4' energy: -30.278 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -26.164 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -581.302955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.302955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.613444 (E_RNA) where: Base-Base interactions energy: -390.100 where: short stacking energy: -183.383 Base-Backbone interact. energy: -0.578 local terms energy: -190.935671 where: bonds (distance) C4'-P energy: -34.983 bonds (distance) P-C4' energy: -33.380 flat angles C4'-P-C4' energy: -39.219 flat angles P-C4'-P energy: -28.391 tors. eta vs tors. theta energy: -54.963 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: 3 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -553.457901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.457901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.488374 (E_RNA) where: Base-Base interactions energy: -375.851 where: short stacking energy: -185.332 Base-Backbone interact. energy: -0.014 local terms energy: -177.623756 where: bonds (distance) C4'-P energy: -35.080 bonds (distance) P-C4' energy: -29.335 flat angles C4'-P-C4' energy: -37.310 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -53.733 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: 3, replica: 9 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -527.422988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.422988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.423753 (E_RNA) where: Base-Base interactions energy: -360.300 where: short stacking energy: -161.243 Base-Backbone interact. energy: 0.017 local terms energy: -167.140734 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -31.183 flat angles C4'-P-C4' energy: -35.451 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -49.880 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -524.003229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.003229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.090097 (E_RNA) where: Base-Base interactions energy: -355.589 where: short stacking energy: -152.971 Base-Backbone interact. energy: -0.967 local terms energy: -167.533550 where: bonds (distance) C4'-P energy: -30.543 bonds (distance) P-C4' energy: -35.918 flat angles C4'-P-C4' energy: -39.297 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -44.231 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -389.703673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.703673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.767911 (E_RNA) where: Base-Base interactions energy: -230.696 where: short stacking energy: -110.071 Base-Backbone interact. energy: -0.291 local terms energy: -158.780932 where: bonds (distance) C4'-P energy: -35.348 bonds (distance) P-C4' energy: -36.176 flat angles C4'-P-C4' energy: -35.473 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -29.369 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -383.267365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.267365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.276419 (E_RNA) where: Base-Base interactions energy: -249.806 where: short stacking energy: -100.812 Base-Backbone interact. energy: -0.322 local terms energy: -133.148841 where: bonds (distance) C4'-P energy: -33.552 bonds (distance) P-C4' energy: -31.454 flat angles C4'-P-C4' energy: -33.787 flat angles P-C4'-P energy: -16.676 tors. eta vs tors. theta energy: -17.679 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -361.718963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.718963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.830020 (E_RNA) where: Base-Base interactions energy: -228.391 where: short stacking energy: -119.098 Base-Backbone interact. energy: -0.195 local terms energy: -133.243626 where: bonds (distance) C4'-P energy: -30.587 bonds (distance) P-C4' energy: -29.617 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -24.313 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: 8, replica: 10 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -348.302355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.302355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.593838 (E_RNA) where: Base-Base interactions energy: -226.295 where: short stacking energy: -115.392 Base-Backbone interact. energy: -0.337 local terms energy: -121.961799 where: bonds (distance) C4'-P energy: -31.410 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -21.546 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -26.280 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: 9, replica: 2 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -341.798364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.798364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.042251 (E_RNA) where: Base-Base interactions energy: -216.357 where: short stacking energy: -109.452 Base-Backbone interact. energy: -0.215 local terms energy: -125.470667 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -34.276 flat angles C4'-P-C4' energy: -25.160 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -23.233 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: 10, replica: 8 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -331.242971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.242971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.426195 (E_RNA) where: Base-Base interactions energy: -201.091 where: short stacking energy: -82.262 Base-Backbone interact. energy: -0.116 local terms energy: -130.219191 where: bonds (distance) C4'-P energy: -31.518 bonds (distance) P-C4' energy: -36.241 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -15.124 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: 1, replica: 6 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -559.998737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.998737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.129093 (E_RNA) where: Base-Base interactions energy: -379.491 where: short stacking energy: -165.157 Base-Backbone interact. energy: -0.635 local terms energy: -180.003148 where: bonds (distance) C4'-P energy: -33.403 bonds (distance) P-C4' energy: -31.804 flat angles C4'-P-C4' energy: -38.353 flat angles P-C4'-P energy: -27.974 tors. eta vs tors. theta energy: -48.469 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -558.007365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.007365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.196066 (E_RNA) where: Base-Base interactions energy: -381.624 where: short stacking energy: -167.723 Base-Backbone interact. energy: -0.020 local terms energy: -176.551844 where: bonds (distance) C4'-P energy: -36.905 bonds (distance) P-C4' energy: -30.570 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -26.018 tors. eta vs tors. theta energy: -49.476 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -544.195980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.195980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.415670 (E_RNA) where: Base-Base interactions energy: -367.786 where: short stacking energy: -154.072 Base-Backbone interact. energy: -0.805 local terms energy: -175.824983 where: bonds (distance) C4'-P energy: -35.422 bonds (distance) P-C4' energy: -30.705 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -50.907 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -509.198198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.198198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.239515 (E_RNA) where: Base-Base interactions energy: -340.670 where: short stacking energy: -157.717 Base-Backbone interact. energy: -0.147 local terms energy: -168.422457 where: bonds (distance) C4'-P energy: -38.439 bonds (distance) P-C4' energy: -30.629 flat angles C4'-P-C4' energy: -34.736 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -45.591 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -389.526030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.526030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.777353 (E_RNA) where: Base-Base interactions energy: -232.727 where: short stacking energy: -120.790 Base-Backbone interact. energy: -0.715 local terms energy: -156.335219 where: bonds (distance) C4'-P energy: -29.401 bonds (distance) P-C4' energy: -31.199 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -27.109 tors. eta vs tors. theta energy: -38.237 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -376.462827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.462827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.537383 (E_RNA) where: Base-Base interactions energy: -241.069 where: short stacking energy: -125.035 Base-Backbone interact. energy: -0.840 local terms energy: -134.627798 where: bonds (distance) C4'-P energy: -32.624 bonds (distance) P-C4' energy: -15.687 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -31.709 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: 7, replica: 5 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -364.989993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.989993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.485672 (E_RNA) where: Base-Base interactions energy: -224.159 where: short stacking energy: -103.109 Base-Backbone interact. energy: -0.050 local terms energy: -141.276829 where: bonds (distance) C4'-P energy: -31.447 bonds (distance) P-C4' energy: -32.535 flat angles C4'-P-C4' energy: -33.451 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -20.041 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -348.308328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.308328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.486616 (E_RNA) where: Base-Base interactions energy: -213.809 where: short stacking energy: -100.989 Base-Backbone interact. energy: -0.268 local terms energy: -134.409550 where: bonds (distance) C4'-P energy: -31.347 bonds (distance) P-C4' energy: -32.653 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -14.576 tors. eta vs tors. theta energy: -23.105 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: 9, replica: 10 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -335.387737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.387737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.914853 (E_RNA) where: Base-Base interactions energy: -215.269 where: short stacking energy: -107.053 Base-Backbone interact. energy: -0.440 local terms energy: -120.206149 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -30.701 flat angles C4'-P-C4' energy: -23.691 flat angles P-C4'-P energy: -16.064 tors. eta vs tors. theta energy: -20.395 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: 10, replica: 8 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -316.538264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.538264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.093887 (E_RNA) where: Base-Base interactions energy: -188.937 where: short stacking energy: -92.062 Base-Backbone interact. energy: -0.639 local terms energy: -127.518374 where: bonds (distance) C4'-P energy: -32.231 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -26.371 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -19.929 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: 1, replica: 6 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -558.454880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.454880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.516946 (E_RNA) where: Base-Base interactions energy: -385.779 where: short stacking energy: -156.707 Base-Backbone interact. energy: 0.164 local terms energy: -172.901295 where: bonds (distance) C4'-P energy: -30.867 bonds (distance) P-C4' energy: -32.145 flat angles C4'-P-C4' energy: -40.952 flat angles P-C4'-P energy: -28.087 tors. eta vs tors. theta energy: -40.850 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: 3 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -551.463092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.463092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.682162 (E_RNA) where: Base-Base interactions energy: -370.195 where: short stacking energy: -173.161 Base-Backbone interact. energy: -0.255 local terms energy: -181.231784 where: bonds (distance) C4'-P energy: -31.813 bonds (distance) P-C4' energy: -37.092 flat angles C4'-P-C4' energy: -39.031 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -53.108 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: 9 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -532.663744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.663744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.067613 (E_RNA) where: Base-Base interactions energy: -355.083 where: short stacking energy: -152.563 Base-Backbone interact. energy: -0.126 local terms energy: -177.858312 where: bonds (distance) C4'-P energy: -34.315 bonds (distance) P-C4' energy: -35.173 flat angles C4'-P-C4' energy: -35.984 flat angles P-C4'-P energy: -28.203 tors. eta vs tors. theta energy: -44.183 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: 4 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -528.474722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.474722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.584858 (E_RNA) where: Base-Base interactions energy: -366.942 where: short stacking energy: -154.687 Base-Backbone interact. energy: 0.079 local terms energy: -161.721750 where: bonds (distance) C4'-P energy: -33.698 bonds (distance) P-C4' energy: -30.579 flat angles C4'-P-C4' energy: -32.922 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -42.500 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: 5, replica: 7 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -403.188907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.188907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.408262 (E_RNA) where: Base-Base interactions energy: -252.086 where: short stacking energy: -132.129 Base-Backbone interact. energy: -0.138 local terms energy: -151.184745 where: bonds (distance) C4'-P energy: -31.494 bonds (distance) P-C4' energy: -34.217 flat angles C4'-P-C4' energy: -35.051 flat angles P-C4'-P energy: -12.919 tors. eta vs tors. theta energy: -37.504 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: 1 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -393.659526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.659526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.856873 (E_RNA) where: Base-Base interactions energy: -246.468 where: short stacking energy: -126.415 Base-Backbone interact. energy: 3.297 local terms energy: -150.685722 where: bonds (distance) C4'-P energy: -33.653 bonds (distance) P-C4' energy: -33.269 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -32.790 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -356.551373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.551373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.336563 (E_RNA) where: Base-Base interactions energy: -217.479 where: short stacking energy: -96.374 Base-Backbone interact. energy: -0.347 local terms energy: -139.510225 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -36.818 flat angles C4'-P-C4' energy: -36.249 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -21.871 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -340.830466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.830466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.705128 (E_RNA) where: Base-Base interactions energy: -222.831 where: short stacking energy: -111.242 Base-Backbone interact. energy: -0.278 local terms energy: -118.595778 where: bonds (distance) C4'-P energy: -22.555 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -34.932 flat angles P-C4'-P energy: -8.594 tors. eta vs tors. theta energy: -25.952 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -341.447128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.447128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.626767 (E_RNA) where: Base-Base interactions energy: -226.268 where: short stacking energy: -111.994 Base-Backbone interact. energy: -0.232 local terms energy: -115.126249 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -20.538 flat angles C4'-P-C4' energy: -27.269 flat angles P-C4'-P energy: -17.155 tors. eta vs tors. theta energy: -21.982 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: 10, replica: 10 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -323.051996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.051996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.636884 (E_RNA) where: Base-Base interactions energy: -195.153 where: short stacking energy: -97.854 Base-Backbone interact. energy: -1.331 local terms energy: -127.152787 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -33.906 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -18.501 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: 1, replica: 6 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -572.606724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.606724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.768172 (E_RNA) where: Base-Base interactions energy: -402.816 where: short stacking energy: -170.199 Base-Backbone interact. energy: -0.909 local terms energy: -169.043474 where: bonds (distance) C4'-P energy: -30.603 bonds (distance) P-C4' energy: -33.220 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -28.129 tors. eta vs tors. theta energy: -47.702 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -549.323654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.323654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.671599 (E_RNA) where: Base-Base interactions energy: -378.427 where: short stacking energy: -170.808 Base-Backbone interact. energy: -0.160 local terms energy: -171.085099 where: bonds (distance) C4'-P energy: -28.339 bonds (distance) P-C4' energy: -34.558 flat angles C4'-P-C4' energy: -35.450 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -50.905 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: 9 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -527.901359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.901359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.937715 (E_RNA) where: Base-Base interactions energy: -367.840 where: short stacking energy: -158.797 Base-Backbone interact. energy: -0.354 local terms energy: -159.744362 where: bonds (distance) C4'-P energy: -28.289 bonds (distance) P-C4' energy: -32.425 flat angles C4'-P-C4' energy: -35.681 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -41.400 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -408.096336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.096336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.706930 (E_RNA) where: Base-Base interactions energy: -257.509 where: short stacking energy: -125.796 Base-Backbone interact. energy: -0.199 local terms energy: -150.998951 where: bonds (distance) C4'-P energy: -28.741 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -34.007 flat angles P-C4'-P energy: -18.588 tors. eta vs tors. theta energy: -40.547 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: 5, replica: 4 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -498.584400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.584400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.709358 (E_RNA) where: Base-Base interactions energy: -336.561 where: short stacking energy: -139.611 Base-Backbone interact. energy: -1.058 local terms energy: -161.090375 where: bonds (distance) C4'-P energy: -33.912 bonds (distance) P-C4' energy: -33.544 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -41.010 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -392.360854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.360854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.422280 (E_RNA) where: Base-Base interactions energy: -242.295 where: short stacking energy: -114.506 Base-Backbone interact. energy: -0.670 local terms energy: -149.457120 where: bonds (distance) C4'-P energy: -31.930 bonds (distance) P-C4' energy: -33.382 flat angles C4'-P-C4' energy: -35.011 flat angles P-C4'-P energy: -16.992 tors. eta vs tors. theta energy: -32.142 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -364.465666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.465666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.953531 (E_RNA) where: Base-Base interactions energy: -221.694 where: short stacking energy: -105.445 Base-Backbone interact. energy: -0.647 local terms energy: -142.612656 where: bonds (distance) C4'-P energy: -32.293 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -29.849 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -363.447490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.447490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.549322 (E_RNA) where: Base-Base interactions energy: -229.416 where: short stacking energy: -103.278 Base-Backbone interact. energy: -1.567 local terms energy: -132.566476 where: bonds (distance) C4'-P energy: -27.984 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -36.007 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -20.325 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: 9, replica: 5 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -369.167155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.167155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.296564 (E_RNA) where: Base-Base interactions energy: -238.183 where: short stacking energy: -102.963 Base-Backbone interact. energy: 0.183 local terms energy: -131.296610 where: bonds (distance) C4'-P energy: -22.788 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -24.827 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: 10, replica: 10 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -339.604033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.604033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.300744 (E_RNA) where: Base-Base interactions energy: -217.353 where: short stacking energy: -90.550 Base-Backbone interact. energy: 3.022 local terms energy: -125.969765 where: bonds (distance) C4'-P energy: -29.425 bonds (distance) P-C4' energy: -30.141 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -19.153 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -579.902545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.902545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.902545 (E_RNA) where: Base-Base interactions energy: -400.589 where: short stacking energy: -173.690 Base-Backbone interact. energy: 0.702 local terms energy: -180.016309 where: bonds (distance) C4'-P energy: -31.412 bonds (distance) P-C4' energy: -36.919 flat angles C4'-P-C4' energy: -35.143 flat angles P-C4'-P energy: -26.071 tors. eta vs tors. theta energy: -50.472 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: 3 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -561.892395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.892395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.081535 (E_RNA) where: Base-Base interactions energy: -388.365 where: short stacking energy: -176.172 Base-Backbone interact. energy: -0.070 local terms energy: -173.646110 where: bonds (distance) C4'-P energy: -29.651 bonds (distance) P-C4' energy: -32.861 flat angles C4'-P-C4' energy: -37.414 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -48.577 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -544.800681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.800681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.867325 (E_RNA) where: Base-Base interactions energy: -373.714 where: short stacking energy: -160.587 Base-Backbone interact. energy: -0.130 local terms energy: -171.023181 where: bonds (distance) C4'-P energy: -29.448 bonds (distance) P-C4' energy: -33.957 flat angles C4'-P-C4' energy: -40.265 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -43.798 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -390.779376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.779376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.923831 (E_RNA) where: Base-Base interactions energy: -246.450 where: short stacking energy: -127.968 Base-Backbone interact. energy: -0.373 local terms energy: -144.100501 where: bonds (distance) C4'-P energy: -34.288 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -32.002 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: 4 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -480.816096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.816096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.924001 (E_RNA) where: Base-Base interactions energy: -307.849 where: short stacking energy: -138.438 Base-Backbone interact. energy: -0.068 local terms energy: -173.007284 where: bonds (distance) C4'-P energy: -33.739 bonds (distance) P-C4' energy: -31.580 flat angles C4'-P-C4' energy: -38.112 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -46.121 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -386.909309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.909309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.086140 (E_RNA) where: Base-Base interactions energy: -248.268 where: short stacking energy: -111.833 Base-Backbone interact. energy: -0.265 local terms energy: -138.552429 where: bonds (distance) C4'-P energy: -27.433 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -29.559 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: 7, replica: 8 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -352.560211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.560211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.229232 (E_RNA) where: Base-Base interactions energy: -221.518 where: short stacking energy: -110.812 Base-Backbone interact. energy: 2.238 local terms energy: -133.949700 where: bonds (distance) C4'-P energy: -34.677 bonds (distance) P-C4' energy: -32.644 flat angles C4'-P-C4' energy: -24.097 flat angles P-C4'-P energy: -15.143 tors. eta vs tors. theta energy: -27.389 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -347.212715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.212715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.285511 (E_RNA) where: Base-Base interactions energy: -223.341 where: short stacking energy: -109.492 Base-Backbone interact. energy: -0.185 local terms energy: -123.759737 where: bonds (distance) C4'-P energy: -30.092 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -26.716 flat angles P-C4'-P energy: -11.628 tors. eta vs tors. theta energy: -27.495 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: 9, replica: 5 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -352.695806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.695806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.285736 (E_RNA) where: Base-Base interactions energy: -227.222 where: short stacking energy: -106.352 Base-Backbone interact. energy: 1.348 local terms energy: -127.411109 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -32.562 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -15.483 tors. eta vs tors. theta energy: -21.440 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -324.158539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.158539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.289193 (E_RNA) where: Base-Base interactions energy: -203.569 where: short stacking energy: -95.202 Base-Backbone interact. energy: -0.410 local terms energy: -123.309456 where: bonds (distance) C4'-P energy: -32.364 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -11.344 tors. eta vs tors. theta energy: -23.905 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: 6 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -568.872191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.872191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.973945 (E_RNA) where: Base-Base interactions energy: -390.626 where: short stacking energy: -158.301 Base-Backbone interact. energy: -0.707 local terms energy: -177.640251 where: bonds (distance) C4'-P energy: -33.165 bonds (distance) P-C4' energy: -34.493 flat angles C4'-P-C4' energy: -38.572 flat angles P-C4'-P energy: -30.926 tors. eta vs tors. theta energy: -40.485 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: 3 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -564.183030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.183030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.303174 (E_RNA) where: Base-Base interactions energy: -391.309 where: short stacking energy: -179.979 Base-Backbone interact. energy: -0.443 local terms energy: -172.550616 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -34.850 flat angles C4'-P-C4' energy: -38.671 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -51.428 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -562.228870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.228870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.353117 (E_RNA) where: Base-Base interactions energy: -378.531 where: short stacking energy: -159.780 Base-Backbone interact. energy: -0.438 local terms energy: -183.384316 where: bonds (distance) C4'-P energy: -30.512 bonds (distance) P-C4' energy: -35.335 flat angles C4'-P-C4' energy: -38.643 flat angles P-C4'-P energy: -25.851 tors. eta vs tors. theta energy: -53.044 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -474.540259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.540259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.110827 (E_RNA) where: Base-Base interactions energy: -304.868 where: short stacking energy: -138.468 Base-Backbone interact. energy: -0.127 local terms energy: -170.115869 where: bonds (distance) C4'-P energy: -35.013 bonds (distance) P-C4' energy: -29.482 flat angles C4'-P-C4' energy: -38.146 flat angles P-C4'-P energy: -29.115 tors. eta vs tors. theta energy: -38.360 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: 5, replica: 7 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -395.155452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.155452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.246944 (E_RNA) where: Base-Base interactions energy: -257.619 where: short stacking energy: -136.556 Base-Backbone interact. energy: 1.078 local terms energy: -138.705025 where: bonds (distance) C4'-P energy: -17.156 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -33.907 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: -35.299 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -394.371425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.371425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.765757 (E_RNA) where: Base-Base interactions energy: -259.038 where: short stacking energy: -125.175 Base-Backbone interact. energy: -0.212 local terms energy: -135.515304 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -31.197 flat angles C4'-P-C4' energy: -35.309 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -28.126 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: 8 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -354.676214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.676214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.333483 (E_RNA) where: Base-Base interactions energy: -216.252 where: short stacking energy: -92.534 Base-Backbone interact. energy: 0.187 local terms energy: -139.268225 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -32.995 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -23.654 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -350.165491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.165491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.661103 (E_RNA) where: Base-Base interactions energy: -206.227 where: short stacking energy: -98.724 Base-Backbone interact. energy: -1.351 local terms energy: -143.083800 where: bonds (distance) C4'-P energy: -37.393 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -23.789 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: 9, replica: 1 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -339.527635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.527635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.895130 (E_RNA) where: Base-Base interactions energy: -226.108 where: short stacking energy: -111.952 Base-Backbone interact. energy: -0.370 local terms energy: -113.417157 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -31.263 flat angles C4'-P-C4' energy: -22.420 flat angles P-C4'-P energy: -12.862 tors. eta vs tors. theta energy: -27.018 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -329.330829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.330829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.417273 (E_RNA) where: Base-Base interactions energy: -213.632 where: short stacking energy: -89.418 Base-Backbone interact. energy: -0.519 local terms energy: -115.266423 where: bonds (distance) C4'-P energy: -31.319 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -26.288 flat angles P-C4'-P energy: -13.316 tors. eta vs tors. theta energy: -24.133 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: 1, replica: 3 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -572.541171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.541171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.087786 (E_RNA) where: Base-Base interactions energy: -376.615 where: short stacking energy: -177.948 Base-Backbone interact. energy: -1.258 local terms energy: -195.214811 where: bonds (distance) C4'-P energy: -31.490 bonds (distance) P-C4' energy: -39.879 flat angles C4'-P-C4' energy: -38.373 flat angles P-C4'-P energy: -31.094 tors. eta vs tors. theta energy: -54.378 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: 6 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -556.812333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.812333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.907075 (E_RNA) where: Base-Base interactions energy: -379.198 where: short stacking energy: -156.033 Base-Backbone interact. energy: 0.276 local terms energy: -177.984821 where: bonds (distance) C4'-P energy: -31.107 bonds (distance) P-C4' energy: -39.687 flat angles C4'-P-C4' energy: -41.037 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -43.695 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: 3, replica: 9 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -545.914423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.914423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.253426 (E_RNA) where: Base-Base interactions energy: -376.007 where: short stacking energy: -167.608 Base-Backbone interact. energy: -0.021 local terms energy: -170.224975 where: bonds (distance) C4'-P energy: -29.247 bonds (distance) P-C4' energy: -29.915 flat angles C4'-P-C4' energy: -36.060 flat angles P-C4'-P energy: -26.133 tors. eta vs tors. theta energy: -48.870 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -484.756873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.756873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.002878 (E_RNA) where: Base-Base interactions energy: -327.524 where: short stacking energy: -140.333 Base-Backbone interact. energy: -0.295 local terms energy: -157.184784 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -28.495 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -26.947 tors. eta vs tors. theta energy: -45.436 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -378.806489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.806489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.904353 (E_RNA) where: Base-Base interactions energy: -231.576 where: short stacking energy: -108.117 Base-Backbone interact. energy: -1.580 local terms energy: -145.748472 where: bonds (distance) C4'-P energy: -33.390 bonds (distance) P-C4' energy: -29.746 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -31.450 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -376.981096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.981096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.064061 (E_RNA) where: Base-Base interactions energy: -245.194 where: short stacking energy: -120.806 Base-Backbone interact. energy: -0.464 local terms energy: -131.406038 where: bonds (distance) C4'-P energy: -22.705 bonds (distance) P-C4' energy: -33.652 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -14.980 tors. eta vs tors. theta energy: -28.334 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: 7, replica: 5 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -369.290989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.290989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.588821 (E_RNA) where: Base-Base interactions energy: -237.676 where: short stacking energy: -108.103 Base-Backbone interact. energy: -0.189 local terms energy: -131.723752 where: bonds (distance) C4'-P energy: -24.651 bonds (distance) P-C4' energy: -29.640 flat angles C4'-P-C4' energy: -22.911 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -34.413 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -374.296957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.296957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.478378 (E_RNA) where: Base-Base interactions energy: -238.870 where: short stacking energy: -110.479 Base-Backbone interact. energy: 0.104 local terms energy: -135.712769 where: bonds (distance) C4'-P energy: -24.104 bonds (distance) P-C4' energy: -37.759 flat angles C4'-P-C4' energy: -25.869 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: -27.524 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: 9, replica: 10 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -348.810820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.810820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.064226 (E_RNA) where: Base-Base interactions energy: -223.537 where: short stacking energy: -105.422 Base-Backbone interact. energy: -0.690 local terms energy: -124.837223 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -20.619 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -30.593 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: 10, replica: 1 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -316.620961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.620961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.445020 (E_RNA) where: Base-Base interactions energy: -190.459 where: short stacking energy: -93.193 Base-Backbone interact. energy: 1.515 local terms energy: -130.501368 where: bonds (distance) C4'-P energy: -33.772 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -23.346 Dist. restrs. and SS energy: 2.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -574.962040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.962040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.989978 (E_RNA) where: Base-Base interactions energy: -383.602 where: short stacking energy: -171.459 Base-Backbone interact. energy: -0.547 local terms energy: -190.841315 where: bonds (distance) C4'-P energy: -36.944 bonds (distance) P-C4' energy: -33.767 flat angles C4'-P-C4' energy: -42.462 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: -52.262 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -561.714874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.714874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.779961 (E_RNA) where: Base-Base interactions energy: -383.822 where: short stacking energy: -175.268 Base-Backbone interact. energy: -0.324 local terms energy: -177.633395 where: bonds (distance) C4'-P energy: -35.977 bonds (distance) P-C4' energy: -31.095 flat angles C4'-P-C4' energy: -36.545 flat angles P-C4'-P energy: -26.658 tors. eta vs tors. theta energy: -47.359 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -544.879981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.879981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.976088 (E_RNA) where: Base-Base interactions energy: -383.098 where: short stacking energy: -155.942 Base-Backbone interact. energy: -1.264 local terms energy: -160.613484 where: bonds (distance) C4'-P energy: -29.083 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -37.059 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: -47.181 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -481.884714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.884714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.928809 (E_RNA) where: Base-Base interactions energy: -317.723 where: short stacking energy: -138.765 Base-Backbone interact. energy: -0.249 local terms energy: -163.957324 where: bonds (distance) C4'-P energy: -31.351 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -27.636 tors. eta vs tors. theta energy: -43.955 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -392.872085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.872085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.078342 (E_RNA) where: Base-Base interactions energy: -245.923 where: short stacking energy: -124.664 Base-Backbone interact. energy: -0.315 local terms energy: -146.840231 where: bonds (distance) C4'-P energy: -36.678 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -18.755 tors. eta vs tors. theta energy: -31.289 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -382.889945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.889945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.152410 (E_RNA) where: Base-Base interactions energy: -242.716 where: short stacking energy: -113.509 Base-Backbone interact. energy: -0.059 local terms energy: -140.377201 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -29.509 flat angles C4'-P-C4' energy: -34.507 flat angles P-C4'-P energy: -18.303 tors. eta vs tors. theta energy: -33.654 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -358.359534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.359534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.444205 (E_RNA) where: Base-Base interactions energy: -239.282 where: short stacking energy: -110.870 Base-Backbone interact. energy: -0.446 local terms energy: -118.715557 where: bonds (distance) C4'-P energy: -20.816 bonds (distance) P-C4' energy: -32.555 flat angles C4'-P-C4' energy: -26.301 flat angles P-C4'-P energy: -14.879 tors. eta vs tors. theta energy: -24.164 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: 8, replica: 10 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -343.170489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.170489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.540565 (E_RNA) where: Base-Base interactions energy: -231.529 where: short stacking energy: -116.049 Base-Backbone interact. energy: -0.492 local terms energy: -111.519242 where: bonds (distance) C4'-P energy: -28.058 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -21.182 flat angles P-C4'-P energy: -13.900 tors. eta vs tors. theta energy: -21.958 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: 9, replica: 8 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -345.232235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.232235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.686220 (E_RNA) where: Base-Base interactions energy: -221.227 where: short stacking energy: -97.078 Base-Backbone interact. energy: -0.599 local terms energy: -123.860526 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -29.621 flat angles C4'-P-C4' energy: -23.755 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -19.975 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -338.111232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.111232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.158486 (E_RNA) where: Base-Base interactions energy: -222.057 where: short stacking energy: -109.625 Base-Backbone interact. energy: 0.716 local terms energy: -116.818101 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -30.894 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -9.377 tors. eta vs tors. theta energy: -21.540 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: 1, replica: 9 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -562.903358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.903358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.355194 (E_RNA) where: Base-Base interactions energy: -373.761 where: short stacking energy: -162.631 Base-Backbone interact. energy: -0.473 local terms energy: -189.121860 where: bonds (distance) C4'-P energy: -37.811 bonds (distance) P-C4' energy: -36.369 flat angles C4'-P-C4' energy: -39.130 flat angles P-C4'-P energy: -28.830 tors. eta vs tors. theta energy: -46.982 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -560.576380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.576380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.754943 (E_RNA) where: Base-Base interactions energy: -371.801 where: short stacking energy: -165.694 Base-Backbone interact. energy: -0.750 local terms energy: -188.203571 where: bonds (distance) C4'-P energy: -36.847 bonds (distance) P-C4' energy: -33.786 flat angles C4'-P-C4' energy: -37.163 flat angles P-C4'-P energy: -28.871 tors. eta vs tors. theta energy: -51.536 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -547.462472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.462472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.918731 (E_RNA) where: Base-Base interactions energy: -385.626 where: short stacking energy: -153.115 Base-Backbone interact. energy: -0.498 local terms energy: -161.794724 where: bonds (distance) C4'-P energy: -32.156 bonds (distance) P-C4' energy: -29.173 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -43.296 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: 4 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -534.374404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.374404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.456539 (E_RNA) where: Base-Base interactions energy: -369.692 where: short stacking energy: -161.866 Base-Backbone interact. energy: -0.621 local terms energy: -164.143182 where: bonds (distance) C4'-P energy: -30.668 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -35.935 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -49.707 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -377.244099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.244099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.890820 (E_RNA) where: Base-Base interactions energy: -244.083 where: short stacking energy: -109.219 Base-Backbone interact. energy: -0.165 local terms energy: -133.643029 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -31.480 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -18.169 tors. eta vs tors. theta energy: -26.620 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -390.373184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.373184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.421150 (E_RNA) where: Base-Base interactions energy: -252.274 where: short stacking energy: -126.524 Base-Backbone interact. energy: 1.600 local terms energy: -139.747588 where: bonds (distance) C4'-P energy: -28.448 bonds (distance) P-C4' energy: -33.204 flat angles C4'-P-C4' energy: -36.849 flat angles P-C4'-P energy: -12.148 tors. eta vs tors. theta energy: -29.099 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -365.962689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.962689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.531423 (E_RNA) where: Base-Base interactions energy: -225.149 where: short stacking energy: -113.331 Base-Backbone interact. energy: -0.371 local terms energy: -141.011259 where: bonds (distance) C4'-P energy: -40.107 bonds (distance) P-C4' energy: -30.382 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -20.332 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: 7 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -334.804465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.804465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.769948 (E_RNA) where: Base-Base interactions energy: -207.951 where: short stacking energy: -92.069 Base-Backbone interact. energy: -0.039 local terms energy: -127.779660 where: bonds (distance) C4'-P energy: -27.483 bonds (distance) P-C4' energy: -33.221 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: -9.010 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -335.278965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.278965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.417696 (E_RNA) where: Base-Base interactions energy: -203.494 where: short stacking energy: -95.158 Base-Backbone interact. energy: -0.369 local terms energy: -132.554657 where: bonds (distance) C4'-P energy: -33.467 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -26.309 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -22.940 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: 10, replica: 8 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -316.385865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.385865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.807108 (E_RNA) where: Base-Base interactions energy: -204.050 where: short stacking energy: -78.729 Base-Backbone interact. energy: -0.861 local terms energy: -111.895855 where: bonds (distance) C4'-P energy: -29.413 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -26.914 flat angles P-C4'-P energy: -18.329 tors. eta vs tors. theta energy: -8.402 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: 1, replica: 9 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -562.016168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.016168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.033852 (E_RNA) where: Base-Base interactions energy: -382.576 where: short stacking energy: -168.990 Base-Backbone interact. energy: -0.694 local terms energy: -178.763807 where: bonds (distance) C4'-P energy: -35.877 bonds (distance) P-C4' energy: -36.365 flat angles C4'-P-C4' energy: -35.583 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -46.931 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -573.440265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.440265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.446251 (E_RNA) where: Base-Base interactions energy: -407.741 where: short stacking energy: -162.786 Base-Backbone interact. energy: 0.751 local terms energy: -166.455756 where: bonds (distance) C4'-P energy: -34.461 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -26.134 tors. eta vs tors. theta energy: -45.088 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -527.463341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.463341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.619061 (E_RNA) where: Base-Base interactions energy: -351.225 where: short stacking energy: -162.773 Base-Backbone interact. energy: -0.159 local terms energy: -176.234340 where: bonds (distance) C4'-P energy: -32.644 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -39.475 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -53.401 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -522.706121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.706121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.706121 (E_RNA) where: Base-Base interactions energy: -361.091 where: short stacking energy: -151.679 Base-Backbone interact. energy: -0.944 local terms energy: -160.671108 where: bonds (distance) C4'-P energy: -30.223 bonds (distance) P-C4' energy: -32.440 flat angles C4'-P-C4' energy: -27.867 flat angles P-C4'-P energy: -26.365 tors. eta vs tors. theta energy: -43.777 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: 5, replica: 5 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -405.247112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.247112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.594554 (E_RNA) where: Base-Base interactions energy: -256.109 where: short stacking energy: -127.680 Base-Backbone interact. energy: -0.076 local terms energy: -149.409386 where: bonds (distance) C4'-P energy: -29.961 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -36.961 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -33.257 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: 6, replica: 2 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -382.143239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.143239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.343614 (E_RNA) where: Base-Base interactions energy: -241.717 where: short stacking energy: -120.562 Base-Backbone interact. energy: -1.507 local terms energy: -139.119149 where: bonds (distance) C4'-P energy: -28.485 bonds (distance) P-C4' energy: -36.986 flat angles C4'-P-C4' energy: -24.406 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -30.280 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: 7, replica: 10 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -338.352275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.352275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.385495 (E_RNA) where: Base-Base interactions energy: -221.504 where: short stacking energy: -103.432 Base-Backbone interact. energy: 5.290 local terms energy: -122.171549 where: bonds (distance) C4'-P energy: -19.682 bonds (distance) P-C4' energy: -30.724 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -17.499 tors. eta vs tors. theta energy: -22.142 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -341.312233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.312233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.743814 (E_RNA) where: Base-Base interactions energy: -216.364 where: short stacking energy: -90.288 Base-Backbone interact. energy: -0.792 local terms energy: -124.587040 where: bonds (distance) C4'-P energy: -27.318 bonds (distance) P-C4' energy: -30.887 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -17.306 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: 9, replica: 7 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -330.808127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.808127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.083553 (E_RNA) where: Base-Base interactions energy: -213.328 where: short stacking energy: -89.598 Base-Backbone interact. energy: 0.797 local terms energy: -118.552405 where: bonds (distance) C4'-P energy: -31.760 bonds (distance) P-C4' energy: -31.101 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -8.172 tors. eta vs tors. theta energy: -18.381 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: 10, replica: 8 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -325.973149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.973149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.853600 (E_RNA) where: Base-Base interactions energy: -217.015 where: short stacking energy: -94.844 Base-Backbone interact. energy: 1.556 local terms energy: -111.395113 where: bonds (distance) C4'-P energy: -23.587 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -23.978 flat angles P-C4'-P energy: -18.439 tors. eta vs tors. theta energy: -17.913 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: 1, replica: 6 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -580.270061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.270061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.684676 (E_RNA) where: Base-Base interactions energy: -405.477 where: short stacking energy: -161.962 Base-Backbone interact. energy: -1.092 local terms energy: -174.115733 where: bonds (distance) C4'-P energy: -32.553 bonds (distance) P-C4' energy: -36.357 flat angles C4'-P-C4' energy: -40.286 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -40.558 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -558.379337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.379337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.617222 (E_RNA) where: Base-Base interactions energy: -386.885 where: short stacking energy: -176.731 Base-Backbone interact. energy: -0.235 local terms energy: -171.497006 where: bonds (distance) C4'-P energy: -28.514 bonds (distance) P-C4' energy: -29.484 flat angles C4'-P-C4' energy: -38.612 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -51.775 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: 4 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -532.687596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.687596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.709117 (E_RNA) where: Base-Base interactions energy: -360.635 where: short stacking energy: -154.337 Base-Backbone interact. energy: 1.183 local terms energy: -173.256707 where: bonds (distance) C4'-P energy: -31.127 bonds (distance) P-C4' energy: -36.376 flat angles C4'-P-C4' energy: -34.228 flat angles P-C4'-P energy: -26.677 tors. eta vs tors. theta energy: -44.848 Dist. restrs. and SS energy: 0.022 (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: 3 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -523.396910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.396910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.663744 (E_RNA) where: Base-Base interactions energy: -354.804 where: short stacking energy: -171.033 Base-Backbone interact. energy: -0.427 local terms energy: -168.433156 where: bonds (distance) C4'-P energy: -36.623 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -36.893 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -46.868 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -442.082551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.082551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.093572 (E_RNA) where: Base-Base interactions energy: -283.397 where: short stacking energy: -136.699 Base-Backbone interact. energy: 1.810 local terms energy: -160.506579 where: bonds (distance) C4'-P energy: -22.966 bonds (distance) P-C4' energy: -36.872 flat angles C4'-P-C4' energy: -37.241 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -39.405 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -380.496076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.496076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.906503 (E_RNA) where: Base-Base interactions energy: -241.881 where: short stacking energy: -123.857 Base-Backbone interact. energy: -0.301 local terms energy: -138.724566 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -35.252 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -29.495 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -360.243717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.243717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.517922 (E_RNA) where: Base-Base interactions energy: -228.202 where: short stacking energy: -102.863 Base-Backbone interact. energy: -0.489 local terms energy: -131.827593 where: bonds (distance) C4'-P energy: -23.757 bonds (distance) P-C4' energy: -28.727 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -26.362 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: 8, replica: 10 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -346.983759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.983759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.493877 (E_RNA) where: Base-Base interactions energy: -212.306 where: short stacking energy: -100.742 Base-Backbone interact. energy: 0.202 local terms energy: -135.389657 where: bonds (distance) C4'-P energy: -35.380 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -34.356 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -19.167 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: 8 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -343.871583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.871583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.974548 (E_RNA) where: Base-Base interactions energy: -218.935 where: short stacking energy: -104.171 Base-Backbone interact. energy: -0.437 local terms energy: -124.602532 where: bonds (distance) C4'-P energy: -30.370 bonds (distance) P-C4' energy: -32.735 flat angles C4'-P-C4' energy: -16.284 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -20.869 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -340.677540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.677540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.869408 (E_RNA) where: Base-Base interactions energy: -219.541 where: short stacking energy: -101.990 Base-Backbone interact. energy: -0.721 local terms energy: -120.607181 where: bonds (distance) C4'-P energy: -26.647 bonds (distance) P-C4' energy: -25.397 flat angles C4'-P-C4' energy: -27.896 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -21.810 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: 1, replica: 6 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -569.279973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.279973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.286555 (E_RNA) where: Base-Base interactions energy: -399.612 where: short stacking energy: -161.850 Base-Backbone interact. energy: -0.655 local terms energy: -169.019781 where: bonds (distance) C4'-P energy: -33.567 bonds (distance) P-C4' energy: -28.834 flat angles C4'-P-C4' energy: -35.265 flat angles P-C4'-P energy: -31.743 tors. eta vs tors. theta energy: -39.610 Dist. restrs. and SS energy: 0.007 (S_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: 273 Temperature: 0.950000 Total energy: -553.831275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.831275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.928792 (E_RNA) where: Base-Base interactions energy: -376.178 where: short stacking energy: -166.789 Base-Backbone interact. energy: -0.265 local terms energy: -177.486172 where: bonds (distance) C4'-P energy: -30.460 bonds (distance) P-C4' energy: -36.105 flat angles C4'-P-C4' energy: -39.755 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -46.560 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -540.464047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.464047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.575071 (E_RNA) where: Base-Base interactions energy: -366.102 where: short stacking energy: -149.514 Base-Backbone interact. energy: -0.149 local terms energy: -174.324053 where: bonds (distance) C4'-P energy: -32.574 bonds (distance) P-C4' energy: -33.124 flat angles C4'-P-C4' energy: -41.636 flat angles P-C4'-P energy: -26.298 tors. eta vs tors. theta energy: -40.691 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: 273 Temperature: 1.050000 Total energy: -523.828311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.828311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.945455 (E_RNA) where: Base-Base interactions energy: -359.647 where: short stacking energy: -167.663 Base-Backbone interact. energy: -0.029 local terms energy: -164.269414 where: bonds (distance) C4'-P energy: -29.608 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -29.943 tors. eta vs tors. theta energy: -48.947 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: 2 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -429.270669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.270669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.558207 (E_RNA) where: Base-Base interactions energy: -273.366 where: short stacking energy: -128.961 Base-Backbone interact. energy: -0.115 local terms energy: -156.077316 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -32.905 flat angles C4'-P-C4' energy: -34.621 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -40.148 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: 5 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -390.327078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.327078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.466140 (E_RNA) where: Base-Base interactions energy: -242.055 where: short stacking energy: -130.388 Base-Backbone interact. energy: -0.147 local terms energy: -148.264202 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -35.689 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: 7, replica: 1 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -419.942361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.942361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.378933 (E_RNA) where: Base-Base interactions energy: -275.777 where: short stacking energy: -120.254 Base-Backbone interact. energy: 0.833 local terms energy: -145.434444 where: bonds (distance) C4'-P energy: -30.674 bonds (distance) P-C4' energy: -32.728 flat angles C4'-P-C4' energy: -35.779 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -27.963 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -343.432099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.432099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.553094 (E_RNA) where: Base-Base interactions energy: -211.628 where: short stacking energy: -88.983 Base-Backbone interact. energy: 1.662 local terms energy: -133.587050 where: bonds (distance) C4'-P energy: -31.088 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -33.770 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -16.567 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -348.025877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.025877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.193570 (E_RNA) where: Base-Base interactions energy: -212.609 where: short stacking energy: -95.879 Base-Backbone interact. energy: -0.848 local terms energy: -134.736526 where: bonds (distance) C4'-P energy: -26.857 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -25.351 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: 10, replica: 7 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -334.288885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.288885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.587744 (E_RNA) where: Base-Base interactions energy: -206.214 where: short stacking energy: -88.192 Base-Backbone interact. energy: -1.242 local terms energy: -127.131734 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -36.323 flat angles C4'-P-C4' energy: -20.441 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -23.145 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -581.010226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.010226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.312150 (E_RNA) where: Base-Base interactions energy: -404.902 where: short stacking energy: -167.415 Base-Backbone interact. energy: -1.232 local terms energy: -175.177997 where: bonds (distance) C4'-P energy: -31.531 bonds (distance) P-C4' energy: -35.431 flat angles C4'-P-C4' energy: -35.094 flat angles P-C4'-P energy: -28.322 tors. eta vs tors. theta energy: -44.800 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -554.731488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.731488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.921697 (E_RNA) where: Base-Base interactions energy: -373.590 where: short stacking energy: -161.132 Base-Backbone interact. energy: -0.729 local terms energy: -180.602090 where: bonds (distance) C4'-P energy: -36.241 bonds (distance) P-C4' energy: -32.062 flat angles C4'-P-C4' energy: -38.147 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -51.492 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: 4 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -533.847650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.847650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.912150 (E_RNA) where: Base-Base interactions energy: -370.139 where: short stacking energy: -157.835 Base-Backbone interact. energy: -0.313 local terms energy: -163.459856 where: bonds (distance) C4'-P energy: -29.368 bonds (distance) P-C4' energy: -31.922 flat angles C4'-P-C4' energy: -33.775 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -43.814 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -515.647420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.647420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.742465 (E_RNA) where: Base-Base interactions energy: -355.006 where: short stacking energy: -159.191 Base-Backbone interact. energy: -0.210 local terms energy: -160.526148 where: bonds (distance) C4'-P energy: -32.392 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -38.020 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -43.409 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -393.020201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.020201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.289826 (E_RNA) where: Base-Base interactions energy: -243.472 where: short stacking energy: -127.571 Base-Backbone interact. energy: -0.203 local terms energy: -149.614724 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -32.699 flat angles C4'-P-C4' energy: -39.720 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -31.953 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -372.795840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.795840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.068989 (E_RNA) where: Base-Base interactions energy: -234.130 where: short stacking energy: -110.468 Base-Backbone interact. energy: -0.240 local terms energy: -138.699078 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -34.625 flat angles C4'-P-C4' energy: -28.087 flat angles P-C4'-P energy: -14.410 tors. eta vs tors. theta energy: -32.680 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: 1 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -406.688125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.688125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.984720 (E_RNA) where: Base-Base interactions energy: -255.480 where: short stacking energy: -125.408 Base-Backbone interact. energy: -1.003 local terms energy: -150.501454 where: bonds (distance) C4'-P energy: -29.902 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -25.892 tors. eta vs tors. theta energy: -33.760 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -348.502603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.502603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.752324 (E_RNA) where: Base-Base interactions energy: -222.665 where: short stacking energy: -103.863 Base-Backbone interact. energy: -0.346 local terms energy: -125.740812 where: bonds (distance) C4'-P energy: -36.026 bonds (distance) P-C4' energy: -31.779 flat angles C4'-P-C4' energy: -26.211 flat angles P-C4'-P energy: -16.306 tors. eta vs tors. theta energy: -15.417 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -322.135742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.135742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.382574 (E_RNA) where: Base-Base interactions energy: -211.060 where: short stacking energy: -91.250 Base-Backbone interact. energy: 0.516 local terms energy: -111.837941 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -10.059 tors. eta vs tors. theta energy: -18.334 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: 10, replica: 7 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -334.867186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.867186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.195836 (E_RNA) where: Base-Base interactions energy: -204.526 where: short stacking energy: -83.508 Base-Backbone interact. energy: -0.223 local terms energy: -130.447542 where: bonds (distance) C4'-P energy: -34.162 bonds (distance) P-C4' energy: -32.223 flat angles C4'-P-C4' energy: -27.674 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: -17.599 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: 1, replica: 6 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -569.754144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.754144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.794717 (E_RNA) where: Base-Base interactions energy: -399.263 where: short stacking energy: -157.344 Base-Backbone interact. energy: -0.425 local terms energy: -170.106487 where: bonds (distance) C4'-P energy: -35.349 bonds (distance) P-C4' energy: -32.293 flat angles C4'-P-C4' energy: -38.943 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -40.844 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -546.082844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.082844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.113003 (E_RNA) where: Base-Base interactions energy: -368.017 where: short stacking energy: -166.382 Base-Backbone interact. energy: 1.333 local terms energy: -179.429073 where: bonds (distance) C4'-P energy: -36.632 bonds (distance) P-C4' energy: -36.833 flat angles C4'-P-C4' energy: -37.676 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -44.713 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: 3, replica: 9 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -544.133975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.133975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.875036 (E_RNA) where: Base-Base interactions energy: -368.610 where: short stacking energy: -166.293 Base-Backbone interact. energy: -0.299 local terms energy: -175.966145 where: bonds (distance) C4'-P energy: -32.911 bonds (distance) P-C4' energy: -33.283 flat angles C4'-P-C4' energy: -35.123 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -52.794 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -497.333457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.333457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.808367 (E_RNA) where: Base-Base interactions energy: -344.424 where: short stacking energy: -148.381 Base-Backbone interact. energy: -1.113 local terms energy: -152.270537 where: bonds (distance) C4'-P energy: -32.006 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -42.871 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -401.933338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.933338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.116121 (E_RNA) where: Base-Base interactions energy: -258.573 where: short stacking energy: -139.103 Base-Backbone interact. energy: -0.420 local terms energy: -143.122900 where: bonds (distance) C4'-P energy: -29.767 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -36.685 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -393.319274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.319274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.476531 (E_RNA) where: Base-Base interactions energy: -252.236 where: short stacking energy: -126.828 Base-Backbone interact. energy: 2.839 local terms energy: -144.079892 where: bonds (distance) C4'-P energy: -32.361 bonds (distance) P-C4' energy: -29.140 flat angles C4'-P-C4' energy: -36.426 flat angles P-C4'-P energy: -13.325 tors. eta vs tors. theta energy: -32.827 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -363.331935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.331935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.743692 (E_RNA) where: Base-Base interactions energy: -233.321 where: short stacking energy: -99.950 Base-Backbone interact. energy: 0.280 local terms energy: -130.702045 where: bonds (distance) C4'-P energy: -31.316 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -34.158 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -18.022 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -341.083822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.083822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.251050 (E_RNA) where: Base-Base interactions energy: -217.899 where: short stacking energy: -98.062 Base-Backbone interact. energy: 3.303 local terms energy: -126.654827 where: bonds (distance) C4'-P energy: -29.085 bonds (distance) P-C4' energy: -32.819 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -13.732 tors. eta vs tors. theta energy: -20.118 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: 9, replica: 8 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -350.060890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.060890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.864103 (E_RNA) where: Base-Base interactions energy: -219.786 where: short stacking energy: -105.307 Base-Backbone interact. energy: 0.037 local terms energy: -131.114531 where: bonds (distance) C4'-P energy: -19.480 bonds (distance) P-C4' energy: -31.897 flat angles C4'-P-C4' energy: -33.944 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -23.560 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -360.449973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.449973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.002644 (E_RNA) where: Base-Base interactions energy: -223.416 where: short stacking energy: -103.420 Base-Backbone interact. energy: 0.413 local terms energy: -137.999675 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -21.601 flat angles C4'-P-C4' energy: -38.126 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -33.043 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: 1, replica: 6 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -579.328146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.328146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.432073 (E_RNA) where: Base-Base interactions energy: -399.119 where: short stacking energy: -166.057 Base-Backbone interact. energy: -1.696 local terms energy: -178.617061 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -38.678 flat angles C4'-P-C4' energy: -37.966 flat angles P-C4'-P energy: -31.914 tors. eta vs tors. theta energy: -45.843 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -570.653199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.653199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.723606 (E_RNA) where: Base-Base interactions energy: -387.292 where: short stacking energy: -169.021 Base-Backbone interact. energy: -0.158 local terms energy: -183.272743 where: bonds (distance) C4'-P energy: -34.402 bonds (distance) P-C4' energy: -31.296 flat angles C4'-P-C4' energy: -41.476 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -53.977 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: 9 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -534.228419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.228419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.374975 (E_RNA) where: Base-Base interactions energy: -369.281 where: short stacking energy: -162.131 Base-Backbone interact. energy: -0.509 local terms energy: -164.584305 where: bonds (distance) C4'-P energy: -30.663 bonds (distance) P-C4' energy: -32.849 flat angles C4'-P-C4' energy: -37.266 flat angles P-C4'-P energy: -18.633 tors. eta vs tors. theta energy: -45.173 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -506.943614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.943614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.056067 (E_RNA) where: Base-Base interactions energy: -337.246 where: short stacking energy: -146.777 Base-Backbone interact. energy: -0.241 local terms energy: -169.569149 where: bonds (distance) C4'-P energy: -31.879 bonds (distance) P-C4' energy: -29.528 flat angles C4'-P-C4' energy: -34.743 flat angles P-C4'-P energy: -28.279 tors. eta vs tors. theta energy: -45.140 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -403.069987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.069987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.287840 (E_RNA) where: Base-Base interactions energy: -251.917 where: short stacking energy: -130.201 Base-Backbone interact. energy: -1.101 local terms energy: -150.270065 where: bonds (distance) C4'-P energy: -29.677 bonds (distance) P-C4' energy: -30.316 flat angles C4'-P-C4' energy: -34.715 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -32.431 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -371.020128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.020128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.202944 (E_RNA) where: Base-Base interactions energy: -230.807 where: short stacking energy: -117.698 Base-Backbone interact. energy: -0.113 local terms energy: -140.282357 where: bonds (distance) C4'-P energy: -32.445 bonds (distance) P-C4' energy: -36.806 flat angles C4'-P-C4' energy: -25.708 flat angles P-C4'-P energy: -15.084 tors. eta vs tors. theta energy: -30.239 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: 7, replica: 10 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -353.207049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.207049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.395307 (E_RNA) where: Base-Base interactions energy: -209.796 where: short stacking energy: -97.735 Base-Backbone interact. energy: -2.439 local terms energy: -141.160306 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -32.907 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -27.033 tors. eta vs tors. theta energy: -26.225 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: 8, replica: 5 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -343.679174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.679174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.941791 (E_RNA) where: Base-Base interactions energy: -220.437 where: short stacking energy: -102.495 Base-Backbone interact. energy: -0.066 local terms energy: -123.438850 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -34.796 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -16.711 tors. eta vs tors. theta energy: -16.961 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: 9, replica: 8 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -341.412717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.412717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.508806 (E_RNA) where: Base-Base interactions energy: -206.585 where: short stacking energy: -96.333 Base-Backbone interact. energy: -0.044 local terms energy: -134.879731 where: bonds (distance) C4'-P energy: -29.867 bonds (distance) P-C4' energy: -33.050 flat angles C4'-P-C4' energy: -21.772 flat angles P-C4'-P energy: -28.087 tors. eta vs tors. theta energy: -22.103 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -328.466791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.466791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.999512 (E_RNA) where: Base-Base interactions energy: -198.937 where: short stacking energy: -98.923 Base-Backbone interact. energy: -0.463 local terms energy: -129.599189 where: bonds (distance) C4'-P energy: -29.796 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -20.374 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -566.559323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.559323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.686586 (E_RNA) where: Base-Base interactions energy: -399.950 where: short stacking energy: -153.935 Base-Backbone interact. energy: 0.457 local terms energy: -167.193853 where: bonds (distance) C4'-P energy: -32.152 bonds (distance) P-C4' energy: -36.476 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -25.409 tors. eta vs tors. theta energy: -40.403 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: 4 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -553.747940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.747940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.830099 (E_RNA) where: Base-Base interactions energy: -373.544 where: short stacking energy: -160.433 Base-Backbone interact. energy: -0.654 local terms energy: -179.632404 where: bonds (distance) C4'-P energy: -30.901 bonds (distance) P-C4' energy: -36.327 flat angles C4'-P-C4' energy: -38.269 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -51.931 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -550.950095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.950095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.167988 (E_RNA) where: Base-Base interactions energy: -376.057 where: short stacking energy: -163.947 Base-Backbone interact. energy: -0.335 local terms energy: -174.775969 where: bonds (distance) C4'-P energy: -31.606 bonds (distance) P-C4' energy: -39.089 flat angles C4'-P-C4' energy: -35.930 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -46.459 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -541.135093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.135093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.187293 (E_RNA) where: Base-Base interactions energy: -367.128 where: short stacking energy: -166.263 Base-Backbone interact. energy: -0.039 local terms energy: -174.019846 where: bonds (distance) C4'-P energy: -34.433 bonds (distance) P-C4' energy: -30.337 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -30.514 tors. eta vs tors. theta energy: -47.752 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: 5, replica: 1 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -384.786392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.786392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.896994 (E_RNA) where: Base-Base interactions energy: -243.887 where: short stacking energy: -114.326 Base-Backbone interact. energy: -0.118 local terms energy: -140.892158 where: bonds (distance) C4'-P energy: -28.444 bonds (distance) P-C4' energy: -35.831 flat angles C4'-P-C4' energy: -27.661 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -28.826 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: 10 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -380.668363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.668363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.887332 (E_RNA) where: Base-Base interactions energy: -225.362 where: short stacking energy: -112.129 Base-Backbone interact. energy: -0.412 local terms energy: -155.112644 where: bonds (distance) C4'-P energy: -27.740 bonds (distance) P-C4' energy: -34.818 flat angles C4'-P-C4' energy: -35.396 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -32.237 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -363.301205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.301205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.368675 (E_RNA) where: Base-Base interactions energy: -236.730 where: short stacking energy: -110.717 Base-Backbone interact. energy: -1.632 local terms energy: -125.006642 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -30.895 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -25.572 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -353.343256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.343256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.625161 (E_RNA) where: Base-Base interactions energy: -244.750 where: short stacking energy: -108.648 Base-Backbone interact. energy: -0.188 local terms energy: -108.687593 where: bonds (distance) C4'-P energy: -28.828 bonds (distance) P-C4' energy: -11.951 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -15.856 tors. eta vs tors. theta energy: -22.689 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: 9, replica: 5 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -349.652310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.652310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.611795 (E_RNA) where: Base-Base interactions energy: -214.640 where: short stacking energy: -97.644 Base-Backbone interact. energy: -0.185 local terms energy: -135.786754 where: bonds (distance) C4'-P energy: -31.104 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -25.028 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -326.942694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.942694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.450796 (E_RNA) where: Base-Base interactions energy: -194.103 where: short stacking energy: -98.463 Base-Backbone interact. energy: 0.014 local terms energy: -133.361829 where: bonds (distance) C4'-P energy: -29.349 bonds (distance) P-C4' energy: -38.220 flat angles C4'-P-C4' energy: -22.732 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -25.861 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -578.211138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.211138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.337008 (E_RNA) where: Base-Base interactions energy: -395.363 where: short stacking energy: -176.788 Base-Backbone interact. energy: -0.068 local terms energy: -182.905923 where: bonds (distance) C4'-P energy: -37.428 bonds (distance) P-C4' energy: -34.316 flat angles C4'-P-C4' energy: -34.216 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -52.126 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -559.644376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.644376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.663995 (E_RNA) where: Base-Base interactions energy: -388.588 where: short stacking energy: -166.926 Base-Backbone interact. energy: -1.967 local terms energy: -169.108776 where: bonds (distance) C4'-P energy: -30.622 bonds (distance) P-C4' energy: -33.067 flat angles C4'-P-C4' energy: -33.182 flat angles P-C4'-P energy: -27.282 tors. eta vs tors. theta energy: -44.955 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -555.195844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.195844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.299539 (E_RNA) where: Base-Base interactions energy: -376.795 where: short stacking energy: -167.817 Base-Backbone interact. energy: -0.037 local terms energy: -178.466871 where: bonds (distance) C4'-P energy: -33.198 bonds (distance) P-C4' energy: -33.656 flat angles C4'-P-C4' energy: -35.059 flat angles P-C4'-P energy: -27.390 tors. eta vs tors. theta energy: -49.164 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -520.259637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.259637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.333357 (E_RNA) where: Base-Base interactions energy: -349.589 where: short stacking energy: -151.183 Base-Backbone interact. energy: -0.390 local terms energy: -170.354130 where: bonds (distance) C4'-P energy: -32.824 bonds (distance) P-C4' energy: -36.052 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -25.017 tors. eta vs tors. theta energy: -44.206 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -380.298788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.298788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.510996 (E_RNA) where: Base-Base interactions energy: -233.661 where: short stacking energy: -106.296 Base-Backbone interact. energy: -0.216 local terms energy: -146.634494 where: bonds (distance) C4'-P energy: -35.647 bonds (distance) P-C4' energy: -29.328 flat angles C4'-P-C4' energy: -36.210 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -23.522 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -376.629976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.629976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.982948 (E_RNA) where: Base-Base interactions energy: -249.008 where: short stacking energy: -102.960 Base-Backbone interact. energy: -0.118 local terms energy: -127.857198 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -33.583 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -18.229 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -379.541786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.541786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.718446 (E_RNA) where: Base-Base interactions energy: -223.766 where: short stacking energy: -119.056 Base-Backbone interact. energy: -0.088 local terms energy: -155.864803 where: bonds (distance) C4'-P energy: -33.006 bonds (distance) P-C4' energy: -38.989 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -32.218 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -358.597314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.597314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.735268 (E_RNA) where: Base-Base interactions energy: -223.340 where: short stacking energy: -101.882 Base-Backbone interact. energy: -0.365 local terms energy: -135.030458 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -31.391 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -10.087 tors. eta vs tors. theta energy: -31.628 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: 9, replica: 7 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -342.718017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.718017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.931755 (E_RNA) where: Base-Base interactions energy: -214.996 where: short stacking energy: -105.374 Base-Backbone interact. energy: 0.417 local terms energy: -128.352295 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -26.738 flat angles P-C4'-P energy: -13.307 tors. eta vs tors. theta energy: -30.439 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -325.945929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.945929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.066349 (E_RNA) where: Base-Base interactions energy: -211.326 where: short stacking energy: -92.956 Base-Backbone interact. energy: 0.541 local terms energy: -115.280620 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -14.601 tors. eta vs tors. theta energy: -17.267 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: 1, replica: 4 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -575.416319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.416319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.478708 (E_RNA) where: Base-Base interactions energy: -397.910 where: short stacking energy: -174.431 Base-Backbone interact. energy: -0.046 local terms energy: -177.522676 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -36.836 flat angles C4'-P-C4' energy: -38.789 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -51.911 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: 3 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -551.362594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.362594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.362594 (E_RNA) where: Base-Base interactions energy: -381.156 where: short stacking energy: -164.761 Base-Backbone interact. energy: -0.982 local terms energy: -169.225255 where: bonds (distance) C4'-P energy: -33.864 bonds (distance) P-C4' energy: -30.874 flat angles C4'-P-C4' energy: -34.362 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -49.188 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -541.375656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.375656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.559386 (E_RNA) where: Base-Base interactions energy: -389.461 where: short stacking energy: -161.216 Base-Backbone interact. energy: -1.391 local terms energy: -150.706456 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -34.000 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -38.536 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -523.639896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.639896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.917635 (E_RNA) where: Base-Base interactions energy: -357.686 where: short stacking energy: -150.469 Base-Backbone interact. energy: 0.122 local terms energy: -166.353678 where: bonds (distance) C4'-P energy: -31.665 bonds (distance) P-C4' energy: -31.328 flat angles C4'-P-C4' energy: -33.578 flat angles P-C4'-P energy: -26.679 tors. eta vs tors. theta energy: -43.103 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: 10 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -386.509888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.509888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.514891 (E_RNA) where: Base-Base interactions energy: -254.776 where: short stacking energy: -124.993 Base-Backbone interact. energy: -0.371 local terms energy: -131.368021 where: bonds (distance) C4'-P energy: -30.420 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -25.750 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -23.638 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -404.320508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.320508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.654031 (E_RNA) where: Base-Base interactions energy: -257.607 where: short stacking energy: -109.479 Base-Backbone interact. energy: -1.126 local terms energy: -145.920990 where: bonds (distance) C4'-P energy: -30.582 bonds (distance) P-C4' energy: -36.179 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -16.482 tors. eta vs tors. theta energy: -30.013 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: 7, replica: 8 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -376.653947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.653947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.953474 (E_RNA) where: Base-Base interactions energy: -238.375 where: short stacking energy: -113.519 Base-Backbone interact. energy: 0.746 local terms energy: -139.324933 where: bonds (distance) C4'-P energy: -33.911 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: -32.642 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -339.438947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.438947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.536220 (E_RNA) where: Base-Base interactions energy: -205.708 where: short stacking energy: -91.443 Base-Backbone interact. energy: -0.557 local terms energy: -133.271309 where: bonds (distance) C4'-P energy: -35.762 bonds (distance) P-C4' energy: -31.127 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -16.689 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: 9, replica: 2 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -350.849465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.849465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.030460 (E_RNA) where: Base-Base interactions energy: -220.107 where: short stacking energy: -109.108 Base-Backbone interact. energy: -0.389 local terms energy: -130.533631 where: bonds (distance) C4'-P energy: -22.709 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -31.302 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: 10, replica: 5 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -336.944310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.944310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.051935 (E_RNA) where: Base-Base interactions energy: -208.909 where: short stacking energy: -96.707 Base-Backbone interact. energy: -0.471 local terms energy: -127.672105 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -17.794 tors. eta vs tors. theta energy: -22.342 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -574.052228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.052228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.052228 (E_RNA) where: Base-Base interactions energy: -396.642 where: short stacking energy: -172.503 Base-Backbone interact. energy: -0.334 local terms energy: -177.076729 where: bonds (distance) C4'-P energy: -35.878 bonds (distance) P-C4' energy: -33.230 flat angles C4'-P-C4' energy: -37.088 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: -51.027 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: 3 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -556.829372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.829372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.872360 (E_RNA) where: Base-Base interactions energy: -377.975 where: short stacking energy: -168.651 Base-Backbone interact. energy: -0.522 local terms energy: -178.375806 where: bonds (distance) C4'-P energy: -30.350 bonds (distance) P-C4' energy: -38.192 flat angles C4'-P-C4' energy: -36.305 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -49.393 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: 6 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -549.847026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.847026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.881684 (E_RNA) where: Base-Base interactions energy: -393.378 where: short stacking energy: -171.090 Base-Backbone interact. energy: -0.696 local terms energy: -155.807517 where: bonds (distance) C4'-P energy: -28.297 bonds (distance) P-C4' energy: -30.111 flat angles C4'-P-C4' energy: -33.615 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -41.687 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -522.154858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.154858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.281931 (E_RNA) where: Base-Base interactions energy: -354.723 where: short stacking energy: -144.457 Base-Backbone interact. energy: -0.569 local terms energy: -166.990878 where: bonds (distance) C4'-P energy: -30.855 bonds (distance) P-C4' energy: -36.855 flat angles C4'-P-C4' energy: -38.938 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -41.295 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -415.603156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.603156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.194487 (E_RNA) where: Base-Base interactions energy: -271.809 where: short stacking energy: -126.208 Base-Backbone interact. energy: -0.865 local terms energy: -143.519860 where: bonds (distance) C4'-P energy: -34.338 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -35.176 flat angles P-C4'-P energy: -15.799 tors. eta vs tors. theta energy: -32.662 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -383.410134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.410134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.649722 (E_RNA) where: Base-Base interactions energy: -255.837 where: short stacking energy: -112.159 Base-Backbone interact. energy: -0.245 local terms energy: -127.568225 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -35.725 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -20.380 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -366.446491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.446491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.812651 (E_RNA) where: Base-Base interactions energy: -214.881 where: short stacking energy: -104.663 Base-Backbone interact. energy: -0.034 local terms energy: -151.897210 where: bonds (distance) C4'-P energy: -31.530 bonds (distance) P-C4' energy: -35.909 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -26.211 tors. eta vs tors. theta energy: -29.711 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -352.287019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.287019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.415808 (E_RNA) where: Base-Base interactions energy: -231.663 where: short stacking energy: -104.260 Base-Backbone interact. energy: -0.031 local terms energy: -120.721716 where: bonds (distance) C4'-P energy: -30.502 bonds (distance) P-C4' energy: -24.376 flat angles C4'-P-C4' energy: -21.717 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -23.122 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: 9, replica: 2 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -338.337424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.337424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.444966 (E_RNA) where: Base-Base interactions energy: -213.355 where: short stacking energy: -100.562 Base-Backbone interact. energy: -0.337 local terms energy: -124.752332 where: bonds (distance) C4'-P energy: -32.682 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -15.420 tors. eta vs tors. theta energy: -21.597 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -327.891362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.891362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.014116 (E_RNA) where: Base-Base interactions energy: -201.946 where: short stacking energy: -93.484 Base-Backbone interact. energy: -0.658 local terms energy: -125.410477 where: bonds (distance) C4'-P energy: -29.986 bonds (distance) P-C4' energy: -30.440 flat angles C4'-P-C4' energy: -24.300 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -17.566 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: 1, replica: 4 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -577.488139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.488139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.633376 (E_RNA) where: Base-Base interactions energy: -397.737 where: short stacking energy: -175.898 Base-Backbone interact. energy: -0.290 local terms energy: -179.606276 where: bonds (distance) C4'-P energy: -34.434 bonds (distance) P-C4' energy: -33.797 flat angles C4'-P-C4' energy: -34.587 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -55.814 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: 3 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -563.804553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.804553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.874345 (E_RNA) where: Base-Base interactions energy: -387.770 where: short stacking energy: -163.293 Base-Backbone interact. energy: -0.186 local terms energy: -175.917683 where: bonds (distance) C4'-P energy: -30.886 bonds (distance) P-C4' energy: -32.069 flat angles C4'-P-C4' energy: -37.475 flat angles P-C4'-P energy: -25.859 tors. eta vs tors. theta energy: -49.629 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: 6 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -538.469623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.469623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.543659 (E_RNA) where: Base-Base interactions energy: -375.799 where: short stacking energy: -150.639 Base-Backbone interact. energy: -1.161 local terms energy: -161.583698 where: bonds (distance) C4'-P energy: -36.544 bonds (distance) P-C4' energy: -36.407 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -38.751 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -528.996785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.996785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.039112 (E_RNA) where: Base-Base interactions energy: -348.057 where: short stacking energy: -158.834 Base-Backbone interact. energy: -0.100 local terms energy: -180.881942 where: bonds (distance) C4'-P energy: -33.137 bonds (distance) P-C4' energy: -41.205 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -48.683 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -419.189227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.189227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.224287 (E_RNA) where: Base-Base interactions energy: -277.941 where: short stacking energy: -119.749 Base-Backbone interact. energy: -0.422 local terms energy: -140.860392 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -36.069 flat angles C4'-P-C4' energy: -23.438 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -27.510 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -379.846866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.846866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.912023 (E_RNA) where: Base-Base interactions energy: -250.302 where: short stacking energy: -110.562 Base-Backbone interact. energy: -0.231 local terms energy: -129.379704 where: bonds (distance) C4'-P energy: -29.739 bonds (distance) P-C4' energy: -32.976 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -16.056 tors. eta vs tors. theta energy: -19.260 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: 7, replica: 10 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -366.827702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.827702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.862138 (E_RNA) where: Base-Base interactions energy: -238.202 where: short stacking energy: -114.978 Base-Backbone interact. energy: -1.384 local terms energy: -127.275901 where: bonds (distance) C4'-P energy: -21.127 bonds (distance) P-C4' energy: -33.250 flat angles C4'-P-C4' energy: -28.505 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -20.479 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: 8, replica: 8 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -364.335130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.335130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.448830 (E_RNA) where: Base-Base interactions energy: -229.634 where: short stacking energy: -98.928 Base-Backbone interact. energy: -0.201 local terms energy: -134.614179 where: bonds (distance) C4'-P energy: -35.890 bonds (distance) P-C4' energy: -20.765 flat angles C4'-P-C4' energy: -37.207 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -19.384 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -347.188162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.188162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.529394 (E_RNA) where: Base-Base interactions energy: -229.302 where: short stacking energy: -111.157 Base-Backbone interact. energy: -0.560 local terms energy: -117.667098 where: bonds (distance) C4'-P energy: -31.275 bonds (distance) P-C4' energy: -16.021 flat angles C4'-P-C4' energy: -34.781 flat angles P-C4'-P energy: -13.609 tors. eta vs tors. theta energy: -21.981 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: 10, replica: 5 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -337.632518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.632518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.768734 (E_RNA) where: Base-Base interactions energy: -222.544 where: short stacking energy: -114.326 Base-Backbone interact. energy: -0.743 local terms energy: -114.481599 where: bonds (distance) C4'-P energy: -18.023 bonds (distance) P-C4' energy: -19.532 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -24.783 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: 1, replica: 4 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -575.918780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.918780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.966664 (E_RNA) where: Base-Base interactions energy: -387.865 where: short stacking energy: -173.110 Base-Backbone interact. energy: 0.627 local terms energy: -188.727964 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -37.889 flat angles C4'-P-C4' energy: -39.571 flat angles P-C4'-P energy: -28.594 tors. eta vs tors. theta energy: -56.091 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -556.256386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.256386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.313451 (E_RNA) where: Base-Base interactions energy: -379.357 where: short stacking energy: -175.193 Base-Backbone interact. energy: 0.570 local terms energy: -177.526365 where: bonds (distance) C4'-P energy: -39.321 bonds (distance) P-C4' energy: -30.708 flat angles C4'-P-C4' energy: -35.930 flat angles P-C4'-P energy: -28.260 tors. eta vs tors. theta energy: -43.306 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -558.246211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.246211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.325148 (E_RNA) where: Base-Base interactions energy: -391.671 where: short stacking energy: -158.152 Base-Backbone interact. energy: -0.427 local terms energy: -166.227132 where: bonds (distance) C4'-P energy: -29.247 bonds (distance) P-C4' energy: -31.483 flat angles C4'-P-C4' energy: -36.946 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -44.437 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -530.410172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.410172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.735318 (E_RNA) where: Base-Base interactions energy: -351.409 where: short stacking energy: -158.834 Base-Backbone interact. energy: -0.107 local terms energy: -179.219515 where: bonds (distance) C4'-P energy: -35.467 bonds (distance) P-C4' energy: -33.418 flat angles C4'-P-C4' energy: -35.134 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -50.437 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -397.162033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.162033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.532713 (E_RNA) where: Base-Base interactions energy: -251.200 where: short stacking energy: -127.367 Base-Backbone interact. energy: -0.099 local terms energy: -146.234304 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -34.710 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -418.442289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.442289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.564412 (E_RNA) where: Base-Base interactions energy: -275.979 where: short stacking energy: -118.455 Base-Backbone interact. energy: -0.090 local terms energy: -142.496184 where: bonds (distance) C4'-P energy: -24.725 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -35.162 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -345.506348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.506348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.700287 (E_RNA) where: Base-Base interactions energy: -226.505 where: short stacking energy: -106.871 Base-Backbone interact. energy: -0.970 local terms energy: -118.224606 where: bonds (distance) C4'-P energy: -30.184 bonds (distance) P-C4' energy: -20.151 flat angles C4'-P-C4' energy: -27.888 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -20.592 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: 8, replica: 8 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -343.438949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.438949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.691730 (E_RNA) where: Base-Base interactions energy: -221.949 where: short stacking energy: -101.183 Base-Backbone interact. energy: -0.102 local terms energy: -121.641603 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -31.165 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -17.012 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: 9, replica: 5 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -337.278585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.278585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.329090 (E_RNA) where: Base-Base interactions energy: -212.451 where: short stacking energy: -95.559 Base-Backbone interact. energy: -0.382 local terms energy: -124.495175 where: bonds (distance) C4'-P energy: -30.275 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -27.055 flat angles P-C4'-P energy: -15.616 tors. eta vs tors. theta energy: -25.570 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -342.827580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.827580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.237433 (E_RNA) where: Base-Base interactions energy: -218.870 where: short stacking energy: -103.942 Base-Backbone interact. energy: 0.809 local terms energy: -125.176534 where: bonds (distance) C4'-P energy: -25.968 bonds (distance) P-C4' energy: -30.700 flat angles C4'-P-C4' energy: -25.735 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -20.969 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: 1, replica: 4 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -578.675054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.675054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.895457 (E_RNA) where: Base-Base interactions energy: -391.931 where: short stacking energy: -172.344 Base-Backbone interact. energy: -0.343 local terms energy: -186.621790 where: bonds (distance) C4'-P energy: -34.461 bonds (distance) P-C4' energy: -31.883 flat angles C4'-P-C4' energy: -42.639 flat angles P-C4'-P energy: -25.678 tors. eta vs tors. theta energy: -51.960 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -557.685882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.685882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.924991 (E_RNA) where: Base-Base interactions energy: -375.158 where: short stacking energy: -172.104 Base-Backbone interact. energy: -1.060 local terms energy: -181.706672 where: bonds (distance) C4'-P energy: -31.559 bonds (distance) P-C4' energy: -32.699 flat angles C4'-P-C4' energy: -41.663 flat angles P-C4'-P energy: -28.256 tors. eta vs tors. theta energy: -47.530 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: 3 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -533.962372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.962372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.020887 (E_RNA) where: Base-Base interactions energy: -371.857 where: short stacking energy: -155.027 Base-Backbone interact. energy: -0.560 local terms energy: -161.604236 where: bonds (distance) C4'-P energy: -26.340 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -36.082 flat angles P-C4'-P energy: -26.431 tors. eta vs tors. theta energy: -46.047 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -524.581699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.581699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.708492 (E_RNA) where: Base-Base interactions energy: -361.491 where: short stacking energy: -165.632 Base-Backbone interact. energy: -0.362 local terms energy: -162.855040 where: bonds (distance) C4'-P energy: -29.987 bonds (distance) P-C4' energy: -31.617 flat angles C4'-P-C4' energy: -37.950 flat angles P-C4'-P energy: -13.319 tors. eta vs tors. theta energy: -49.983 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -401.804971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.804971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.004753 (E_RNA) where: Base-Base interactions energy: -266.207 where: short stacking energy: -125.435 Base-Backbone interact. energy: 1.340 local terms energy: -137.137255 where: bonds (distance) C4'-P energy: -32.752 bonds (distance) P-C4' energy: -29.369 flat angles C4'-P-C4' energy: -22.463 flat angles P-C4'-P energy: -26.793 tors. eta vs tors. theta energy: -25.760 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: 10 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -392.385107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.385107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.801715 (E_RNA) where: Base-Base interactions energy: -242.510 where: short stacking energy: -107.069 Base-Backbone interact. energy: -0.591 local terms energy: -149.700764 where: bonds (distance) C4'-P energy: -31.173 bonds (distance) P-C4' energy: -38.182 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -26.986 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: 1 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -378.985153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.985153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.739763 (E_RNA) where: Base-Base interactions energy: -244.591 where: short stacking energy: -115.033 Base-Backbone interact. energy: -0.451 local terms energy: -134.698046 where: bonds (distance) C4'-P energy: -20.775 bonds (distance) P-C4' energy: -31.221 flat angles C4'-P-C4' energy: -36.170 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -22.353 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -357.590316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.590316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.688925 (E_RNA) where: Base-Base interactions energy: -237.447 where: short stacking energy: -105.140 Base-Backbone interact. energy: 0.299 local terms energy: -120.540748 where: bonds (distance) C4'-P energy: -29.349 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -25.427 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -18.181 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: 9, replica: 5 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -342.717230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.717230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.856809 (E_RNA) where: Base-Base interactions energy: -210.742 where: short stacking energy: -100.657 Base-Backbone interact. energy: 1.540 local terms energy: -133.655576 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -33.238 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -26.560 tors. eta vs tors. theta energy: -20.207 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: 10, replica: 2 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -318.680118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.680118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.859578 (E_RNA) where: Base-Base interactions energy: -205.861 where: short stacking energy: -91.172 Base-Backbone interact. energy: -0.541 local terms energy: -113.457360 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -32.116 flat angles C4'-P-C4' energy: -27.002 flat angles P-C4'-P energy: -15.760 tors. eta vs tors. theta energy: -17.673 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: 1, replica: 4 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -581.071302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.071302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.138100 (E_RNA) where: Base-Base interactions energy: -391.212 where: short stacking energy: -179.651 Base-Backbone interact. energy: -0.622 local terms energy: -189.303926 where: bonds (distance) C4'-P energy: -33.497 bonds (distance) P-C4' energy: -37.149 flat angles C4'-P-C4' energy: -44.016 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -53.763 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -568.277656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.277656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.357693 (E_RNA) where: Base-Base interactions energy: -392.390 where: short stacking energy: -164.727 Base-Backbone interact. energy: -0.837 local terms energy: -175.130062 where: bonds (distance) C4'-P energy: -32.104 bonds (distance) P-C4' energy: -35.236 flat angles C4'-P-C4' energy: -37.676 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -44.979 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: 3 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -550.022686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.022686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.159546 (E_RNA) where: Base-Base interactions energy: -374.791 where: short stacking energy: -169.645 Base-Backbone interact. energy: -1.462 local terms energy: -173.905594 where: bonds (distance) C4'-P energy: -32.089 bonds (distance) P-C4' energy: -31.634 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -28.664 tors. eta vs tors. theta energy: -51.260 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -524.312634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.312634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.349142 (E_RNA) where: Base-Base interactions energy: -349.146 where: short stacking energy: -152.502 Base-Backbone interact. energy: -1.134 local terms energy: -174.069684 where: bonds (distance) C4'-P energy: -37.889 bonds (distance) P-C4' energy: -33.288 flat angles C4'-P-C4' energy: -37.880 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -44.708 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -408.023887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.023887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.156570 (E_RNA) where: Base-Base interactions energy: -257.718 where: short stacking energy: -122.861 Base-Backbone interact. energy: -1.245 local terms energy: -149.192752 where: bonds (distance) C4'-P energy: -32.956 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -36.038 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -29.783 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -376.780146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.780146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.047343 (E_RNA) where: Base-Base interactions energy: -230.875 where: short stacking energy: -113.198 Base-Backbone interact. energy: -0.047 local terms energy: -146.125310 where: bonds (distance) C4'-P energy: -31.008 bonds (distance) P-C4' energy: -31.516 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -34.455 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: 7, replica: 1 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -402.843043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.843043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.998324 (E_RNA) where: Base-Base interactions energy: -260.712 where: short stacking energy: -112.191 Base-Backbone interact. energy: -0.243 local terms energy: -142.043102 where: bonds (distance) C4'-P energy: -30.071 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -36.887 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -22.736 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: 8, replica: 8 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -363.025400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.025400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.296487 (E_RNA) where: Base-Base interactions energy: -217.521 where: short stacking energy: -88.573 Base-Backbone interact. energy: -0.605 local terms energy: -145.171001 where: bonds (distance) C4'-P energy: -34.147 bonds (distance) P-C4' energy: -35.852 flat angles C4'-P-C4' energy: -25.290 flat angles P-C4'-P energy: -25.149 tors. eta vs tors. theta energy: -24.733 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -321.937169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.937169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.328496 (E_RNA) where: Base-Base interactions energy: -208.601 where: short stacking energy: -82.189 Base-Backbone interact. energy: 0.126 local terms energy: -113.853997 where: bonds (distance) C4'-P energy: -31.252 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -15.391 tors. eta vs tors. theta energy: -7.838 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: 10, replica: 2 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -332.834988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.834988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.711676 (E_RNA) where: Base-Base interactions energy: -212.590 where: short stacking energy: -99.912 Base-Backbone interact. energy: -0.418 local terms energy: -120.704044 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -19.871 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -573.134205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.134205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.179725 (E_RNA) where: Base-Base interactions energy: -396.612 where: short stacking energy: -169.684 Base-Backbone interact. energy: -0.863 local terms energy: -175.704662 where: bonds (distance) C4'-P energy: -28.050 bonds (distance) P-C4' energy: -36.491 flat angles C4'-P-C4' energy: -38.967 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -48.784 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -551.336941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.336941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.576947 (E_RNA) where: Base-Base interactions energy: -376.585 where: short stacking energy: -165.627 Base-Backbone interact. energy: -0.756 local terms energy: -174.235582 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -36.953 flat angles C4'-P-C4' energy: -40.566 flat angles P-C4'-P energy: -29.258 tors. eta vs tors. theta energy: -46.696 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: 285 Temperature: 1.000000 Total energy: -548.274657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.274657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.324902 (E_RNA) where: Base-Base interactions energy: -384.265 where: short stacking energy: -157.918 Base-Backbone interact. energy: -0.695 local terms energy: -163.365039 where: bonds (distance) C4'-P energy: -31.378 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -34.244 flat angles P-C4'-P energy: -27.650 tors. eta vs tors. theta energy: -42.479 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: 9 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -525.962162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.962162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.282970 (E_RNA) where: Base-Base interactions energy: -357.370 where: short stacking energy: -158.460 Base-Backbone interact. energy: -0.461 local terms energy: -168.451973 where: bonds (distance) C4'-P energy: -31.317 bonds (distance) P-C4' energy: -33.104 flat angles C4'-P-C4' energy: -34.233 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -44.491 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: 10 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -394.375144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.375144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.418747 (E_RNA) where: Base-Base interactions energy: -239.477 where: short stacking energy: -120.624 Base-Backbone interact. energy: -0.581 local terms energy: -154.360232 where: bonds (distance) C4'-P energy: -31.618 bonds (distance) P-C4' energy: -31.502 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -34.936 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -376.667290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.667290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.887176 (E_RNA) where: Base-Base interactions energy: -243.880 where: short stacking energy: -113.923 Base-Backbone interact. energy: -0.548 local terms energy: -132.459200 where: bonds (distance) C4'-P energy: -23.740 bonds (distance) P-C4' energy: -35.550 flat angles C4'-P-C4' energy: -25.208 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -29.609 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -359.115987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.115987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.399437 (E_RNA) where: Base-Base interactions energy: -226.411 where: short stacking energy: -109.828 Base-Backbone interact. energy: 0.340 local terms energy: -133.328123 where: bonds (distance) C4'-P energy: -30.624 bonds (distance) P-C4' energy: -32.746 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -16.998 tors. eta vs tors. theta energy: -21.867 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -339.062295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.062295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.410156 (E_RNA) where: Base-Base interactions energy: -219.302 where: short stacking energy: -103.553 Base-Backbone interact. energy: 2.247 local terms energy: -122.355194 where: bonds (distance) C4'-P energy: -23.541 bonds (distance) P-C4' energy: -34.588 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -14.411 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: 9, replica: 8 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -344.498405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.498405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.166976 (E_RNA) where: Base-Base interactions energy: -225.102 where: short stacking energy: -105.033 Base-Backbone interact. energy: -0.291 local terms energy: -119.773780 where: bonds (distance) C4'-P energy: -21.141 bonds (distance) P-C4' energy: -32.126 flat angles C4'-P-C4' energy: -20.301 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -24.122 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -333.473215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.473215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.483928 (E_RNA) where: Base-Base interactions energy: -219.395 where: short stacking energy: -98.263 Base-Backbone interact. energy: 1.812 local terms energy: -115.900612 where: bonds (distance) C4'-P energy: -27.060 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -25.687 flat angles P-C4'-P energy: -14.326 tors. eta vs tors. theta energy: -19.641 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -582.859897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.859897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.282879 (E_RNA) where: Base-Base interactions energy: -394.127 where: short stacking energy: -175.472 Base-Backbone interact. energy: -0.804 local terms energy: -188.352418 where: bonds (distance) C4'-P energy: -36.587 bonds (distance) P-C4' energy: -36.160 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -30.494 tors. eta vs tors. theta energy: -51.995 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -574.433946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.433946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.587336 (E_RNA) where: Base-Base interactions energy: -392.572 where: short stacking energy: -175.562 Base-Backbone interact. energy: -0.166 local terms energy: -181.849654 where: bonds (distance) C4'-P energy: -37.556 bonds (distance) P-C4' energy: -32.205 flat angles C4'-P-C4' energy: -36.801 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -51.279 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -554.662956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.662956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.051547 (E_RNA) where: Base-Base interactions energy: -390.710 where: short stacking energy: -155.479 Base-Backbone interact. energy: -1.052 local terms energy: -163.289392 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -31.437 flat angles C4'-P-C4' energy: -38.685 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -43.890 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -537.198942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.198942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.340353 (E_RNA) where: Base-Base interactions energy: -368.181 where: short stacking energy: -158.915 Base-Backbone interact. energy: -0.466 local terms energy: -168.693410 where: bonds (distance) C4'-P energy: -30.482 bonds (distance) P-C4' energy: -29.869 flat angles C4'-P-C4' energy: -34.581 flat angles P-C4'-P energy: -26.110 tors. eta vs tors. theta energy: -47.652 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -405.183600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.183600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.490096 (E_RNA) where: Base-Base interactions energy: -257.926 where: short stacking energy: -123.884 Base-Backbone interact. energy: 1.730 local terms energy: -149.293785 where: bonds (distance) C4'-P energy: -31.999 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -39.744 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -380.825213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.825213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.960394 (E_RNA) where: Base-Base interactions energy: -236.702 where: short stacking energy: -121.891 Base-Backbone interact. energy: -0.167 local terms energy: -144.091204 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -37.325 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -28.062 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -372.598750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.598750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.802431 (E_RNA) where: Base-Base interactions energy: -245.157 where: short stacking energy: -105.921 Base-Backbone interact. energy: -0.157 local terms energy: -127.487760 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -27.842 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -341.000329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.000329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.150886 (E_RNA) where: Base-Base interactions energy: -214.373 where: short stacking energy: -84.956 Base-Backbone interact. energy: -0.631 local terms energy: -126.146466 where: bonds (distance) C4'-P energy: -32.291 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -15.081 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: 9, replica: 2 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -344.609078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.609078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.066600 (E_RNA) where: Base-Base interactions energy: -218.542 where: short stacking energy: -101.055 Base-Backbone interact. energy: -0.652 local terms energy: -125.872164 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -34.896 flat angles P-C4'-P energy: -17.613 tors. eta vs tors. theta energy: -19.520 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -327.087072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.087072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.416438 (E_RNA) where: Base-Base interactions energy: -200.424 where: short stacking energy: -89.692 Base-Backbone interact. energy: -1.532 local terms energy: -125.460156 where: bonds (distance) C4'-P energy: -33.111 bonds (distance) P-C4' energy: -29.123 flat angles C4'-P-C4' energy: -23.313 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -23.068 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: 1, replica: 3 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -570.552259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.552259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.618000 (E_RNA) where: Base-Base interactions energy: -389.622 where: short stacking energy: -171.250 Base-Backbone interact. energy: -0.183 local terms energy: -180.812850 where: bonds (distance) C4'-P energy: -31.515 bonds (distance) P-C4' energy: -31.175 flat angles C4'-P-C4' energy: -39.445 flat angles P-C4'-P energy: -27.821 tors. eta vs tors. theta energy: -50.857 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -565.183216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.183216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.239319 (E_RNA) where: Base-Base interactions energy: -404.212 where: short stacking energy: -159.147 Base-Backbone interact. energy: -0.283 local terms energy: -160.744955 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -32.241 flat angles C4'-P-C4' energy: -37.067 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -41.643 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -558.549534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.549534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.640693 (E_RNA) where: Base-Base interactions energy: -382.728 where: short stacking energy: -172.759 Base-Backbone interact. energy: -0.075 local terms energy: -175.837596 where: bonds (distance) C4'-P energy: -32.310 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -38.309 flat angles P-C4'-P energy: -27.244 tors. eta vs tors. theta energy: -53.589 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -514.844626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.844626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.052385 (E_RNA) where: Base-Base interactions energy: -349.944 where: short stacking energy: -153.838 Base-Backbone interact. energy: -0.029 local terms energy: -165.079355 where: bonds (distance) C4'-P energy: -30.000 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -35.583 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -47.923 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -405.625875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.625875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.733341 (E_RNA) where: Base-Base interactions energy: -266.354 where: short stacking energy: -124.097 Base-Backbone interact. energy: -0.483 local terms energy: -138.896085 where: bonds (distance) C4'-P energy: -18.365 bonds (distance) P-C4' energy: -36.504 flat angles C4'-P-C4' energy: -27.577 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -34.177 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -377.199650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.199650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.528598 (E_RNA) where: Base-Base interactions energy: -233.344 where: short stacking energy: -122.768 Base-Backbone interact. energy: 0.301 local terms energy: -144.485914 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -32.954 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -35.783 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: 5 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -358.592181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.592181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.674153 (E_RNA) where: Base-Base interactions energy: -218.925 where: short stacking energy: -92.928 Base-Backbone interact. energy: -1.491 local terms energy: -138.258240 where: bonds (distance) C4'-P energy: -33.172 bonds (distance) P-C4' energy: -31.525 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -24.197 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: 8, replica: 2 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -358.499542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.499542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.914110 (E_RNA) where: Base-Base interactions energy: -220.372 where: short stacking energy: -112.993 Base-Backbone interact. energy: 0.322 local terms energy: -138.863951 where: bonds (distance) C4'-P energy: -30.345 bonds (distance) P-C4' energy: -29.221 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -29.094 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: 287 Temperature: 1.300000 Total energy: -350.004743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.004743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.594429 (E_RNA) where: Base-Base interactions energy: -229.766 where: short stacking energy: -119.702 Base-Backbone interact. energy: -0.231 local terms energy: -120.597615 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -7.419 tors. eta vs tors. theta energy: -30.737 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -330.487003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.487003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.743827 (E_RNA) where: Base-Base interactions energy: -203.888 where: short stacking energy: -91.195 Base-Backbone interact. energy: 0.031 local terms energy: -126.886783 where: bonds (distance) C4'-P energy: -36.206 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -33.692 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -14.921 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -567.246086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.246086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.354819 (E_RNA) where: Base-Base interactions energy: -390.169 where: short stacking energy: -157.114 Base-Backbone interact. energy: -0.769 local terms energy: -176.417033 where: bonds (distance) C4'-P energy: -35.410 bonds (distance) P-C4' energy: -31.697 flat angles C4'-P-C4' energy: -36.547 flat angles P-C4'-P energy: -28.865 tors. eta vs tors. theta energy: -43.897 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -556.270701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.270701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.617407 (E_RNA) where: Base-Base interactions energy: -373.042 where: short stacking energy: -167.734 Base-Backbone interact. energy: -0.459 local terms energy: -183.116284 where: bonds (distance) C4'-P energy: -32.354 bonds (distance) P-C4' energy: -32.771 flat angles C4'-P-C4' energy: -40.828 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -52.965 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: 9 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -549.411051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.411051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.538378 (E_RNA) where: Base-Base interactions energy: -368.641 where: short stacking energy: -170.821 Base-Backbone interact. energy: -0.900 local terms energy: -179.997663 where: bonds (distance) C4'-P energy: -31.909 bonds (distance) P-C4' energy: -35.620 flat angles C4'-P-C4' energy: -36.720 flat angles P-C4'-P energy: -27.668 tors. eta vs tors. theta energy: -48.080 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: 4 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -529.894085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.894085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.905909 (E_RNA) where: Base-Base interactions energy: -366.425 where: short stacking energy: -152.435 Base-Backbone interact. energy: -0.279 local terms energy: -163.202694 where: bonds (distance) C4'-P energy: -27.384 bonds (distance) P-C4' energy: -31.554 flat angles C4'-P-C4' energy: -36.479 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -45.599 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -402.782198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.782198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.882940 (E_RNA) where: Base-Base interactions energy: -260.035 where: short stacking energy: -136.924 Base-Backbone interact. energy: -0.569 local terms energy: -142.278935 where: bonds (distance) C4'-P energy: -31.175 bonds (distance) P-C4' energy: -31.071 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: -29.431 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -387.194665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.194665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.325553 (E_RNA) where: Base-Base interactions energy: -230.449 where: short stacking energy: -116.924 Base-Backbone interact. energy: -0.416 local terms energy: -156.460831 where: bonds (distance) C4'-P energy: -34.876 bonds (distance) P-C4' energy: -40.384 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -26.979 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -366.438608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.438608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.594946 (E_RNA) where: Base-Base interactions energy: -210.193 where: short stacking energy: -99.590 Base-Backbone interact. energy: -0.394 local terms energy: -156.007713 where: bonds (distance) C4'-P energy: -33.613 bonds (distance) P-C4' energy: -33.376 flat angles C4'-P-C4' energy: -35.833 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -31.122 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: 8, replica: 2 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -362.303574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.303574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.579969 (E_RNA) where: Base-Base interactions energy: -237.552 where: short stacking energy: -104.879 Base-Backbone interact. energy: -0.741 local terms energy: -124.287407 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -28.743 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -12.168 tors. eta vs tors. theta energy: -25.406 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -343.109362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.109362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.256540 (E_RNA) where: Base-Base interactions energy: -227.031 where: short stacking energy: -92.094 Base-Backbone interact. energy: -0.980 local terms energy: -115.244901 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -30.025 flat angles C4'-P-C4' energy: -25.338 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -16.452 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: 10, replica: 7 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -327.589538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.589538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.120513 (E_RNA) where: Base-Base interactions energy: -198.891 where: short stacking energy: -93.545 Base-Backbone interact. energy: -0.458 local terms energy: -128.771484 where: bonds (distance) C4'-P energy: -25.090 bonds (distance) P-C4' energy: -33.550 flat angles C4'-P-C4' energy: -26.627 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -20.958 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: 1, replica: 6 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -566.399515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.399515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.774995 (E_RNA) where: Base-Base interactions energy: -398.190 where: short stacking energy: -164.601 Base-Backbone interact. energy: -0.403 local terms energy: -168.181467 where: bonds (distance) C4'-P energy: -32.909 bonds (distance) P-C4' energy: -35.633 flat angles C4'-P-C4' energy: -33.946 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -41.928 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -548.592283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.592283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.660611 (E_RNA) where: Base-Base interactions energy: -364.531 where: short stacking energy: -159.391 Base-Backbone interact. energy: -0.044 local terms energy: -184.085456 where: bonds (distance) C4'-P energy: -36.530 bonds (distance) P-C4' energy: -34.610 flat angles C4'-P-C4' energy: -39.756 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -49.253 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: 9 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -533.938970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.938970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.137755 (E_RNA) where: Base-Base interactions energy: -364.875 where: short stacking energy: -153.308 Base-Backbone interact. energy: -0.025 local terms energy: -169.238123 where: bonds (distance) C4'-P energy: -35.393 bonds (distance) P-C4' energy: -35.176 flat angles C4'-P-C4' energy: -35.951 flat angles P-C4'-P energy: -17.734 tors. eta vs tors. theta energy: -44.985 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -507.850743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.850743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.929527 (E_RNA) where: Base-Base interactions energy: -350.164 where: short stacking energy: -159.799 Base-Backbone interact. energy: -0.093 local terms energy: -157.672064 where: bonds (distance) C4'-P energy: -30.722 bonds (distance) P-C4' energy: -32.102 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -45.148 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: 5, replica: 1 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -424.551677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.551677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.911896 (E_RNA) where: Base-Base interactions energy: -279.017 where: short stacking energy: -140.692 Base-Backbone interact. energy: -0.229 local terms energy: -145.665671 where: bonds (distance) C4'-P energy: -26.592 bonds (distance) P-C4' energy: -30.326 flat angles C4'-P-C4' energy: -33.300 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -31.473 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: 10 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -387.423521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.423521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.713215 (E_RNA) where: Base-Base interactions energy: -242.908 where: short stacking energy: -113.942 Base-Backbone interact. energy: -0.061 local terms energy: -144.743545 where: bonds (distance) C4'-P energy: -30.000 bonds (distance) P-C4' energy: -32.063 flat angles C4'-P-C4' energy: -37.336 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -26.916 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -367.286606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.286606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.391915 (E_RNA) where: Base-Base interactions energy: -230.380 where: short stacking energy: -113.086 Base-Backbone interact. energy: -0.064 local terms energy: -136.948059 where: bonds (distance) C4'-P energy: -32.130 bonds (distance) P-C4' energy: -25.340 flat angles C4'-P-C4' energy: -24.866 flat angles P-C4'-P energy: -27.522 tors. eta vs tors. theta energy: -27.091 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: 8, replica: 2 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -363.366971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.366971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.472715 (E_RNA) where: Base-Base interactions energy: -236.974 where: short stacking energy: -103.201 Base-Backbone interact. energy: -0.257 local terms energy: -126.242104 where: bonds (distance) C4'-P energy: -30.309 bonds (distance) P-C4' energy: -26.731 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -12.794 tors. eta vs tors. theta energy: -27.627 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: 9, replica: 8 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -326.531043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.531043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.731520 (E_RNA) where: Base-Base interactions energy: -208.430 where: short stacking energy: -93.901 Base-Backbone interact. energy: -0.436 local terms energy: -117.866185 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -15.610 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: 10, replica: 7 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -332.241782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.241782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.245107 (E_RNA) where: Base-Base interactions energy: -215.267 where: short stacking energy: -91.874 Base-Backbone interact. energy: -0.620 local terms energy: -116.358121 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -25.595 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -19.551 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -573.026982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.026982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.123387 (E_RNA) where: Base-Base interactions energy: -409.014 where: short stacking energy: -173.140 Base-Backbone interact. energy: -0.492 local terms energy: -163.617861 where: bonds (distance) C4'-P energy: -32.812 bonds (distance) P-C4' energy: -29.047 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -44.602 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: 3 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -566.799516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.799516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.923695 (E_RNA) where: Base-Base interactions energy: -376.369 where: short stacking energy: -172.826 Base-Backbone interact. energy: -1.825 local terms energy: -188.729194 where: bonds (distance) C4'-P energy: -32.355 bonds (distance) P-C4' energy: -36.789 flat angles C4'-P-C4' energy: -40.621 flat angles P-C4'-P energy: -26.872 tors. eta vs tors. theta energy: -52.092 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: 9 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -527.345531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.345531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.488212 (E_RNA) where: Base-Base interactions energy: -361.917 where: short stacking energy: -166.781 Base-Backbone interact. energy: -0.004 local terms energy: -165.567515 where: bonds (distance) C4'-P energy: -32.188 bonds (distance) P-C4' energy: -33.669 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -47.295 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -518.707036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.707036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.818007 (E_RNA) where: Base-Base interactions energy: -355.754 where: short stacking energy: -136.416 Base-Backbone interact. energy: -1.199 local terms energy: -161.864317 where: bonds (distance) C4'-P energy: -29.312 bonds (distance) P-C4' energy: -37.092 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -42.992 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: 10 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -399.086986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.086986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.380259 (E_RNA) where: Base-Base interactions energy: -242.103 where: short stacking energy: -128.654 Base-Backbone interact. energy: 0.737 local terms energy: -158.015079 where: bonds (distance) C4'-P energy: -31.924 bonds (distance) P-C4' energy: -34.175 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -37.880 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: 1 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -399.150140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.150140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.552740 (E_RNA) where: Base-Base interactions energy: -252.523 where: short stacking energy: -122.902 Base-Backbone interact. energy: -0.434 local terms energy: -146.595521 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -31.647 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -36.511 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: 7, replica: 2 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -369.529529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.529529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.613101 (E_RNA) where: Base-Base interactions energy: -241.206 where: short stacking energy: -123.790 Base-Backbone interact. energy: 1.598 local terms energy: -130.005343 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -29.712 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -354.632638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.632638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.700145 (E_RNA) where: Base-Base interactions energy: -214.353 where: short stacking energy: -101.273 Base-Backbone interact. energy: -0.662 local terms energy: -139.685083 where: bonds (distance) C4'-P energy: -36.705 bonds (distance) P-C4' energy: -33.169 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -15.430 tors. eta vs tors. theta energy: -24.228 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: 9, replica: 7 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -342.765036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.765036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.009960 (E_RNA) where: Base-Base interactions energy: -221.057 where: short stacking energy: -90.053 Base-Backbone interact. energy: 0.774 local terms energy: -123.727693 where: bonds (distance) C4'-P energy: -29.379 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: -18.797 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -323.960544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.960544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.099404 (E_RNA) where: Base-Base interactions energy: -195.782 where: short stacking energy: -81.142 Base-Backbone interact. energy: -1.473 local terms energy: -126.843942 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -30.840 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -19.018 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: 1, replica: 6 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -591.172601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.172601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.261969 (E_RNA) where: Base-Base interactions energy: -406.114 where: short stacking energy: -157.510 Base-Backbone interact. energy: -0.439 local terms energy: -184.709060 where: bonds (distance) C4'-P energy: -33.524 bonds (distance) P-C4' energy: -34.988 flat angles C4'-P-C4' energy: -39.509 flat angles P-C4'-P energy: -27.273 tors. eta vs tors. theta energy: -49.415 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -556.145890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.145890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.219562 (E_RNA) where: Base-Base interactions energy: -379.184 where: short stacking energy: -171.465 Base-Backbone interact. energy: -0.775 local terms energy: -176.259884 where: bonds (distance) C4'-P energy: -30.670 bonds (distance) P-C4' energy: -37.545 flat angles C4'-P-C4' energy: -37.311 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -50.196 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -525.904535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.904535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.160805 (E_RNA) where: Base-Base interactions energy: -352.548 where: short stacking energy: -163.092 Base-Backbone interact. energy: -0.327 local terms energy: -173.285963 where: bonds (distance) C4'-P energy: -34.233 bonds (distance) P-C4' energy: -31.161 flat angles C4'-P-C4' energy: -37.461 flat angles P-C4'-P energy: -25.696 tors. eta vs tors. theta energy: -44.735 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -516.761133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.761133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.887648 (E_RNA) where: Base-Base interactions energy: -349.286 where: short stacking energy: -150.080 Base-Backbone interact. energy: 0.103 local terms energy: -167.704468 where: bonds (distance) C4'-P energy: -29.991 bonds (distance) P-C4' energy: -31.263 flat angles C4'-P-C4' energy: -35.945 flat angles P-C4'-P energy: -27.105 tors. eta vs tors. theta energy: -43.401 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -412.042036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.042036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.129217 (E_RNA) where: Base-Base interactions energy: -261.825 where: short stacking energy: -137.333 Base-Backbone interact. energy: -0.493 local terms energy: -149.811572 where: bonds (distance) C4'-P energy: -27.445 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -34.224 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -38.693 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: 6, replica: 2 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -364.100018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.100018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.357020 (E_RNA) where: Base-Base interactions energy: -233.265 where: short stacking energy: -109.403 Base-Backbone interact. energy: -0.266 local terms energy: -130.825650 where: bonds (distance) C4'-P energy: -34.185 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -26.274 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -20.262 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -360.464536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.464536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.568475 (E_RNA) where: Base-Base interactions energy: -231.397 where: short stacking energy: -99.849 Base-Backbone interact. energy: -0.637 local terms energy: -128.534196 where: bonds (distance) C4'-P energy: -28.887 bonds (distance) P-C4' energy: -31.069 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -16.678 tors. eta vs tors. theta energy: -21.778 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: 8, replica: 7 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -348.372824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.372824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.551512 (E_RNA) where: Base-Base interactions energy: -218.393 where: short stacking energy: -112.392 Base-Backbone interact. energy: -0.131 local terms energy: -130.027545 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -28.085 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -27.598 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: 9, replica: 5 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -331.912512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.912512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.254085 (E_RNA) where: Base-Base interactions energy: -212.106 where: short stacking energy: -98.154 Base-Backbone interact. energy: -0.629 local terms energy: -119.518664 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -26.947 flat angles P-C4'-P energy: -17.055 tors. eta vs tors. theta energy: -19.203 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: 10, replica: 8 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -337.955999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.955999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.198621 (E_RNA) where: Base-Base interactions energy: -224.353 where: short stacking energy: -110.388 Base-Backbone interact. energy: -0.306 local terms energy: -113.539394 where: bonds (distance) C4'-P energy: -29.201 bonds (distance) P-C4' energy: -18.714 flat angles C4'-P-C4' energy: -25.960 flat angles P-C4'-P energy: -14.825 tors. eta vs tors. theta energy: -24.840 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: 1, replica: 6 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -585.237796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.237796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.237796 (E_RNA) where: Base-Base interactions energy: -408.695 where: short stacking energy: -158.657 Base-Backbone interact. energy: 1.154 local terms energy: -177.697237 where: bonds (distance) C4'-P energy: -36.192 bonds (distance) P-C4' energy: -37.836 flat angles C4'-P-C4' energy: -34.967 flat angles P-C4'-P energy: -29.026 tors. eta vs tors. theta energy: -39.677 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: 3 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -560.345849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.345849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.654519 (E_RNA) where: Base-Base interactions energy: -378.811 where: short stacking energy: -172.269 Base-Backbone interact. energy: -0.114 local terms energy: -181.729294 where: bonds (distance) C4'-P energy: -33.826 bonds (distance) P-C4' energy: -33.508 flat angles C4'-P-C4' energy: -37.468 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -52.731 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -551.043603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.043603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.131992 (E_RNA) where: Base-Base interactions energy: -377.869 where: short stacking energy: -165.590 Base-Backbone interact. energy: 0.633 local terms energy: -173.895623 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -35.442 flat angles C4'-P-C4' energy: -38.164 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -52.482 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: 292 Temperature: 1.050000 Total energy: -505.964622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.964622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.176679 (E_RNA) where: Base-Base interactions energy: -337.804 where: short stacking energy: -148.873 Base-Backbone interact. energy: -0.955 local terms energy: -167.417060 where: bonds (distance) C4'-P energy: -32.175 bonds (distance) P-C4' energy: -37.190 flat angles C4'-P-C4' energy: -35.895 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: -43.393 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -382.056026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.056026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.284937 (E_RNA) where: Base-Base interactions energy: -235.720 where: short stacking energy: -107.318 Base-Backbone interact. energy: -0.203 local terms energy: -146.361886 where: bonds (distance) C4'-P energy: -29.060 bonds (distance) P-C4' energy: -33.243 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -26.607 tors. eta vs tors. theta energy: -26.079 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: 10 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -372.167955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.167955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.495985 (E_RNA) where: Base-Base interactions energy: -232.658 where: short stacking energy: -118.763 Base-Backbone interact. energy: -0.478 local terms energy: -139.359931 where: bonds (distance) C4'-P energy: -32.586 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -27.413 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -357.872574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.872574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.047045 (E_RNA) where: Base-Base interactions energy: -236.450 where: short stacking energy: -106.699 Base-Backbone interact. energy: -0.697 local terms energy: -120.899746 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -33.979 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -14.723 tors. eta vs tors. theta energy: -17.358 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: 8, replica: 1 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -346.200037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.200037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.694845 (E_RNA) where: Base-Base interactions energy: -217.768 where: short stacking energy: -101.519 Base-Backbone interact. energy: 0.395 local terms energy: -129.321641 where: bonds (distance) C4'-P energy: -29.588 bonds (distance) P-C4' energy: -33.962 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -10.566 tors. eta vs tors. theta energy: -22.782 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: 9, replica: 8 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -335.143290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.143290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.252055 (E_RNA) where: Base-Base interactions energy: -201.036 where: short stacking energy: -92.962 Base-Backbone interact. energy: -0.532 local terms energy: -133.683877 where: bonds (distance) C4'-P energy: -29.632 bonds (distance) P-C4' energy: -30.655 flat angles C4'-P-C4' energy: -33.707 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -21.342 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -330.443701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.443701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.587244 (E_RNA) where: Base-Base interactions energy: -210.738 where: short stacking energy: -87.457 Base-Backbone interact. energy: -0.436 local terms energy: -119.413531 where: bonds (distance) C4'-P energy: -31.336 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -25.294 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -11.161 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: 1, replica: 6 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -575.086477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.086477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.172057 (E_RNA) where: Base-Base interactions energy: -406.921 where: short stacking energy: -159.768 Base-Backbone interact. energy: -1.594 local terms energy: -166.657790 where: bonds (distance) C4'-P energy: -37.475 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -28.121 tors. eta vs tors. theta energy: -40.045 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: 3 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -569.733504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.733504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.788647 (E_RNA) where: Base-Base interactions energy: -386.375 where: short stacking energy: -176.373 Base-Backbone interact. energy: -0.013 local terms energy: -183.400395 where: bonds (distance) C4'-P energy: -30.794 bonds (distance) P-C4' energy: -35.593 flat angles C4'-P-C4' energy: -39.592 flat angles P-C4'-P energy: -27.192 tors. eta vs tors. theta energy: -50.230 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -516.117886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.117886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.191214 (E_RNA) where: Base-Base interactions energy: -351.636 where: short stacking energy: -165.354 Base-Backbone interact. energy: -0.195 local terms energy: -164.360141 where: bonds (distance) C4'-P energy: -22.370 bonds (distance) P-C4' energy: -37.178 flat angles C4'-P-C4' energy: -34.261 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -48.301 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -527.488182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.488182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.556693 (E_RNA) where: Base-Base interactions energy: -361.104 where: short stacking energy: -160.309 Base-Backbone interact. energy: -0.194 local terms energy: -166.259102 where: bonds (distance) C4'-P energy: -32.088 bonds (distance) P-C4' energy: -34.672 flat angles C4'-P-C4' energy: -35.684 flat angles P-C4'-P energy: -18.000 tors. eta vs tors. theta energy: -45.816 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: 5, replica: 2 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -382.128684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.128684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.202663 (E_RNA) where: Base-Base interactions energy: -239.382 where: short stacking energy: -122.018 Base-Backbone interact. energy: -0.495 local terms energy: -142.325803 where: bonds (distance) C4'-P energy: -30.359 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -33.846 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -33.830 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -376.727661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.727661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.768526 (E_RNA) where: Base-Base interactions energy: -220.182 where: short stacking energy: -108.653 Base-Backbone interact. energy: -0.229 local terms energy: -156.357773 where: bonds (distance) C4'-P energy: -33.532 bonds (distance) P-C4' energy: -36.236 flat angles C4'-P-C4' energy: -35.025 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -29.045 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -384.408441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.408441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.502260 (E_RNA) where: Base-Base interactions energy: -246.287 where: short stacking energy: -119.946 Base-Backbone interact. energy: -0.965 local terms energy: -137.250621 where: bonds (distance) C4'-P energy: -33.183 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -16.911 tors. eta vs tors. theta energy: -26.116 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: 8, replica: 8 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -343.700934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.700934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.840986 (E_RNA) where: Base-Base interactions energy: -216.533 where: short stacking energy: -101.555 Base-Backbone interact. energy: -0.219 local terms energy: -127.089533 where: bonds (distance) C4'-P energy: -32.691 bonds (distance) P-C4' energy: -34.587 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -11.384 tors. eta vs tors. theta energy: -20.243 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: 9, replica: 1 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -352.733059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.733059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.829593 (E_RNA) where: Base-Base interactions energy: -213.212 where: short stacking energy: -91.029 Base-Backbone interact. energy: 0.068 local terms energy: -139.686035 where: bonds (distance) C4'-P energy: -32.275 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -35.824 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -24.581 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: 10, replica: 5 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -331.784989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.784989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.069751 (E_RNA) where: Base-Base interactions energy: -206.499 where: short stacking energy: -99.641 Base-Backbone interact. energy: 0.119 local terms energy: -125.690463 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -21.855 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -571.836894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.836894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.057769 (E_RNA) where: Base-Base interactions energy: -387.729 where: short stacking energy: -182.693 Base-Backbone interact. energy: 1.321 local terms energy: -185.650312 where: bonds (distance) C4'-P energy: -32.290 bonds (distance) P-C4' energy: -33.533 flat angles C4'-P-C4' energy: -37.717 flat angles P-C4'-P energy: -30.195 tors. eta vs tors. theta energy: -51.916 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: 6 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -567.611488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.611488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.709771 (E_RNA) where: Base-Base interactions energy: -397.237 where: short stacking energy: -164.866 Base-Backbone interact. energy: 0.405 local terms energy: -170.877184 where: bonds (distance) C4'-P energy: -33.101 bonds (distance) P-C4' energy: -38.034 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -44.463 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -538.709850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.709850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.805753 (E_RNA) where: Base-Base interactions energy: -348.539 where: short stacking energy: -147.652 Base-Backbone interact. energy: -1.273 local terms energy: -188.994467 where: bonds (distance) C4'-P energy: -33.443 bonds (distance) P-C4' energy: -36.268 flat angles C4'-P-C4' energy: -43.431 flat angles P-C4'-P energy: -30.672 tors. eta vs tors. theta energy: -45.181 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -525.197661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.197661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.279548 (E_RNA) where: Base-Base interactions energy: -357.101 where: short stacking energy: -162.339 Base-Backbone interact. energy: 0.221 local terms energy: -168.400249 where: bonds (distance) C4'-P energy: -38.296 bonds (distance) P-C4' energy: -28.398 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -48.995 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -422.887418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.887418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.107049 (E_RNA) where: Base-Base interactions energy: -260.282 where: short stacking energy: -121.272 Base-Backbone interact. energy: -0.290 local terms energy: -162.534721 where: bonds (distance) C4'-P energy: -32.704 bonds (distance) P-C4' energy: -31.164 flat angles C4'-P-C4' energy: -38.661 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -38.379 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -369.537364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.537364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.875489 (E_RNA) where: Base-Base interactions energy: -236.783 where: short stacking energy: -107.829 Base-Backbone interact. energy: -0.144 local terms energy: -132.948502 where: bonds (distance) C4'-P energy: -24.018 bonds (distance) P-C4' energy: -31.329 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -27.426 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -372.539346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.539346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.715004 (E_RNA) where: Base-Base interactions energy: -223.133 where: short stacking energy: -105.672 Base-Backbone interact. energy: -0.229 local terms energy: -149.352673 where: bonds (distance) C4'-P energy: -31.092 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -41.614 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -27.567 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: 8, replica: 8 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -350.715343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.715343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.482653 (E_RNA) where: Base-Base interactions energy: -217.657 where: short stacking energy: -98.770 Base-Backbone interact. energy: -0.318 local terms energy: -133.507902 where: bonds (distance) C4'-P energy: -31.333 bonds (distance) P-C4' energy: -30.635 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -19.472 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -343.665268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.665268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.009920 (E_RNA) where: Base-Base interactions energy: -221.383 where: short stacking energy: -102.045 Base-Backbone interact. energy: 0.311 local terms energy: -122.937824 where: bonds (distance) C4'-P energy: -26.117 bonds (distance) P-C4' energy: -30.306 flat angles C4'-P-C4' energy: -28.457 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -19.946 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: 10, replica: 1 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -337.284198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.284198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.131233 (E_RNA) where: Base-Base interactions energy: -214.699 where: short stacking energy: -107.271 Base-Backbone interact. energy: 0.653 local terms energy: -126.084764 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -34.423 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -23.320 Dist. restrs. and SS energy: 2.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -570.171630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.171630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.250653 (E_RNA) where: Base-Base interactions energy: -385.327 where: short stacking energy: -169.337 Base-Backbone interact. energy: 1.034 local terms energy: -185.958109 where: bonds (distance) C4'-P energy: -33.961 bonds (distance) P-C4' energy: -34.742 flat angles C4'-P-C4' energy: -41.400 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -51.666 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -545.382330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.382330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.386515 (E_RNA) where: Base-Base interactions energy: -373.252 where: short stacking energy: -167.570 Base-Backbone interact. energy: -0.023 local terms energy: -172.111004 where: bonds (distance) C4'-P energy: -33.633 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -37.820 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -47.869 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -522.335100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.335100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.752489 (E_RNA) where: Base-Base interactions energy: -364.096 where: short stacking energy: -154.259 Base-Backbone interact. energy: -0.514 local terms energy: -158.142019 where: bonds (distance) C4'-P energy: -27.842 bonds (distance) P-C4' energy: -36.789 flat angles C4'-P-C4' energy: -38.740 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -33.101 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -518.609824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.609824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.903626 (E_RNA) where: Base-Base interactions energy: -358.629 where: short stacking energy: -153.522 Base-Backbone interact. energy: 1.365 local terms energy: -161.639236 where: bonds (distance) C4'-P energy: -34.138 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -34.048 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -43.059 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: 2 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -394.685784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.685784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.911508 (E_RNA) where: Base-Base interactions energy: -250.024 where: short stacking energy: -125.433 Base-Backbone interact. energy: 2.924 local terms energy: -147.811042 where: bonds (distance) C4'-P energy: -28.341 bonds (distance) P-C4' energy: -29.694 flat angles C4'-P-C4' energy: -38.559 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -30.748 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -369.920124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.920124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.288438 (E_RNA) where: Base-Base interactions energy: -235.135 where: short stacking energy: -110.511 Base-Backbone interact. energy: 1.467 local terms energy: -136.619961 where: bonds (distance) C4'-P energy: -34.735 bonds (distance) P-C4' energy: -37.089 flat angles C4'-P-C4' energy: -24.133 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -20.647 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -355.959828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.959828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.113055 (E_RNA) where: Base-Base interactions energy: -221.782 where: short stacking energy: -111.268 Base-Backbone interact. energy: 0.114 local terms energy: -134.444619 where: bonds (distance) C4'-P energy: -30.276 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -29.663 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: 8, replica: 8 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -369.291340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.291340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.506393 (E_RNA) where: Base-Base interactions energy: -230.571 where: short stacking energy: -120.899 Base-Backbone interact. energy: -0.249 local terms energy: -138.686934 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -34.933 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -34.448 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: 9, replica: 5 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -341.470661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.470661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.692894 (E_RNA) where: Base-Base interactions energy: -209.250 where: short stacking energy: -102.339 Base-Backbone interact. energy: -0.361 local terms energy: -132.082031 where: bonds (distance) C4'-P energy: -32.135 bonds (distance) P-C4' energy: -30.590 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -16.152 tors. eta vs tors. theta energy: -21.827 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: 10, replica: 1 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -334.629974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.629974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.827807 (E_RNA) where: Base-Base interactions energy: -212.654 where: short stacking energy: -99.607 Base-Backbone interact. energy: -0.060 local terms energy: -122.113733 where: bonds (distance) C4'-P energy: -30.662 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -13.369 tors. eta vs tors. theta energy: -18.612 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: 1, replica: 3 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -575.396593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.396593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.573632 (E_RNA) where: Base-Base interactions energy: -384.846 where: short stacking energy: -172.244 Base-Backbone interact. energy: -0.086 local terms energy: -190.642235 where: bonds (distance) C4'-P energy: -38.725 bonds (distance) P-C4' energy: -37.356 flat angles C4'-P-C4' energy: -39.096 flat angles P-C4'-P energy: -26.346 tors. eta vs tors. theta energy: -49.119 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: 9 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -535.802075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.802075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.168409 (E_RNA) where: Base-Base interactions energy: -359.948 where: short stacking energy: -161.012 Base-Backbone interact. energy: -0.101 local terms energy: -176.119853 where: bonds (distance) C4'-P energy: -32.937 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -39.002 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -51.307 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -534.667029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.667029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.867941 (E_RNA) where: Base-Base interactions energy: -356.199 where: short stacking energy: -152.053 Base-Backbone interact. energy: -0.388 local terms energy: -178.280841 where: bonds (distance) C4'-P energy: -35.063 bonds (distance) P-C4' energy: -34.181 flat angles C4'-P-C4' energy: -37.376 flat angles P-C4'-P energy: -25.501 tors. eta vs tors. theta energy: -46.159 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: 296 Temperature: 1.050000 Total energy: -535.261729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.261729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.419713 (E_RNA) where: Base-Base interactions energy: -367.391 where: short stacking energy: -149.460 Base-Backbone interact. energy: -0.992 local terms energy: -167.036432 where: bonds (distance) C4'-P energy: -31.884 bonds (distance) P-C4' energy: -30.479 flat angles C4'-P-C4' energy: -40.536 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -38.537 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -396.460156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.460156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.543227 (E_RNA) where: Base-Base interactions energy: -249.864 where: short stacking energy: -124.593 Base-Backbone interact. energy: -0.093 local terms energy: -146.586241 where: bonds (distance) C4'-P energy: -29.605 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -34.021 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -374.493020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.493020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.703395 (E_RNA) where: Base-Base interactions energy: -236.223 where: short stacking energy: -120.350 Base-Backbone interact. energy: 1.194 local terms energy: -139.674445 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -34.863 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -25.239 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -353.932465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.932465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.131117 (E_RNA) where: Base-Base interactions energy: -215.849 where: short stacking energy: -97.625 Base-Backbone interact. energy: -0.673 local terms energy: -137.608651 where: bonds (distance) C4'-P energy: -30.863 bonds (distance) P-C4' energy: -31.229 flat angles C4'-P-C4' energy: -36.905 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -20.473 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -362.730461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.730461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.879647 (E_RNA) where: Base-Base interactions energy: -239.139 where: short stacking energy: -110.914 Base-Backbone interact. energy: 0.513 local terms energy: -124.253329 where: bonds (distance) C4'-P energy: -23.438 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -28.554 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: 9, replica: 5 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -331.108577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.108577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.673978 (E_RNA) where: Base-Base interactions energy: -207.311 where: short stacking energy: -97.772 Base-Backbone interact. energy: -1.076 local terms energy: -123.286475 where: bonds (distance) C4'-P energy: -30.032 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -28.030 flat angles P-C4'-P energy: -15.846 tors. eta vs tors. theta energy: -23.637 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: 10, replica: 1 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -326.220146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.220146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.254646 (E_RNA) where: Base-Base interactions energy: -213.997 where: short stacking energy: -79.426 Base-Backbone interact. energy: -0.683 local terms energy: -111.574610 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -33.443 flat angles P-C4'-P energy: -11.651 tors. eta vs tors. theta energy: -15.538 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -563.826166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.826166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.879094 (E_RNA) where: Base-Base interactions energy: -386.963 where: short stacking energy: -168.845 Base-Backbone interact. energy: -0.101 local terms energy: -176.815243 where: bonds (distance) C4'-P energy: -33.942 bonds (distance) P-C4' energy: -33.065 flat angles C4'-P-C4' energy: -35.639 flat angles P-C4'-P energy: -26.486 tors. eta vs tors. theta energy: -47.683 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -557.483059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.483059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.970365 (E_RNA) where: Base-Base interactions energy: -376.438 where: short stacking energy: -172.208 Base-Backbone interact. energy: -0.542 local terms energy: -180.990554 where: bonds (distance) C4'-P energy: -31.677 bonds (distance) P-C4' energy: -40.252 flat angles C4'-P-C4' energy: -37.250 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -50.241 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -508.430945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.430945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.463394 (E_RNA) where: Base-Base interactions energy: -344.700 where: short stacking energy: -147.357 Base-Backbone interact. energy: -0.263 local terms energy: -163.500011 where: bonds (distance) C4'-P energy: -36.295 bonds (distance) P-C4' energy: -36.576 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -26.045 tors. eta vs tors. theta energy: -34.494 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -545.964982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.964982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.045620 (E_RNA) where: Base-Base interactions energy: -383.912 where: short stacking energy: -150.834 Base-Backbone interact. energy: -1.683 local terms energy: -160.450465 where: bonds (distance) C4'-P energy: -29.672 bonds (distance) P-C4' energy: -34.804 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -45.309 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -386.579762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.579762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.622643 (E_RNA) where: Base-Base interactions energy: -227.241 where: short stacking energy: -114.301 Base-Backbone interact. energy: 0.102 local terms energy: -159.483860 where: bonds (distance) C4'-P energy: -37.903 bonds (distance) P-C4' energy: -35.327 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -26.060 tors. eta vs tors. theta energy: -28.310 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: 6, replica: 8 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -363.383667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.383667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.685323 (E_RNA) where: Base-Base interactions energy: -242.874 where: short stacking energy: -119.673 Base-Backbone interact. energy: -0.390 local terms energy: -120.421300 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -19.729 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -15.827 tors. eta vs tors. theta energy: -27.394 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: 7, replica: 10 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -354.439456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.439456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.547179 (E_RNA) where: Base-Base interactions energy: -211.742 where: short stacking energy: -98.028 Base-Backbone interact. energy: -0.254 local terms energy: -142.551226 where: bonds (distance) C4'-P energy: -38.407 bonds (distance) P-C4' energy: -28.588 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -20.856 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -358.030696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.030696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.406336 (E_RNA) where: Base-Base interactions energy: -244.335 where: short stacking energy: -108.885 Base-Backbone interact. energy: 2.904 local terms energy: -116.975251 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -21.580 flat angles P-C4'-P energy: -19.304 tors. eta vs tors. theta energy: -21.273 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -339.860868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.860868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.018895 (E_RNA) where: Base-Base interactions energy: -219.739 where: short stacking energy: -101.787 Base-Backbone interact. energy: -0.713 local terms energy: -119.566742 where: bonds (distance) C4'-P energy: -26.262 bonds (distance) P-C4' energy: -32.777 flat angles C4'-P-C4' energy: -26.268 flat angles P-C4'-P energy: -14.832 tors. eta vs tors. theta energy: -19.429 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: 10, replica: 1 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -337.818799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.818799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.196558 (E_RNA) where: Base-Base interactions energy: -222.348 where: short stacking energy: -103.197 Base-Backbone interact. energy: -1.173 local terms energy: -114.676178 where: bonds (distance) C4'-P energy: -28.606 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -13.735 tors. eta vs tors. theta energy: -18.117 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: 1, replica: 9 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -566.094264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.094264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.243806 (E_RNA) where: Base-Base interactions energy: -381.117 where: short stacking energy: -166.367 Base-Backbone interact. energy: -1.432 local terms energy: -183.694435 where: bonds (distance) C4'-P energy: -41.147 bonds (distance) P-C4' energy: -32.622 flat angles C4'-P-C4' energy: -38.066 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -48.782 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: 3 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -570.704977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.704977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.953255 (E_RNA) where: Base-Base interactions energy: -391.205 where: short stacking energy: -173.759 Base-Backbone interact. energy: -0.417 local terms energy: -179.331154 where: bonds (distance) C4'-P energy: -35.706 bonds (distance) P-C4' energy: -35.585 flat angles C4'-P-C4' energy: -35.327 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -51.024 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: 298 Temperature: 1.000000 Total energy: -527.289464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.289464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.600491 (E_RNA) where: Base-Base interactions energy: -351.280 where: short stacking energy: -165.760 Base-Backbone interact. energy: 0.715 local terms energy: -177.035431 where: bonds (distance) C4'-P energy: -31.366 bonds (distance) P-C4' energy: -36.058 flat angles C4'-P-C4' energy: -34.578 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -49.432 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -542.235675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.235675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.623075 (E_RNA) where: Base-Base interactions energy: -372.695 where: short stacking energy: -158.119 Base-Backbone interact. energy: -1.459 local terms energy: -168.469579 where: bonds (distance) C4'-P energy: -33.423 bonds (distance) P-C4' energy: -30.705 flat angles C4'-P-C4' energy: -37.699 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -44.871 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: 2 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -403.057372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.057372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.473175 (E_RNA) where: Base-Base interactions energy: -247.297 where: short stacking energy: -126.542 Base-Backbone interact. energy: 0.417 local terms energy: -156.592664 where: bonds (distance) C4'-P energy: -35.820 bonds (distance) P-C4' energy: -35.543 flat angles C4'-P-C4' energy: -34.218 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -29.290 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -364.770739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.770739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.048246 (E_RNA) where: Base-Base interactions energy: -228.575 where: short stacking energy: -110.047 Base-Backbone interact. energy: -0.614 local terms energy: -135.858893 where: bonds (distance) C4'-P energy: -30.286 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -24.065 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -29.856 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: 5 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -369.106697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.106697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.343356 (E_RNA) where: Base-Base interactions energy: -238.776 where: short stacking energy: -101.225 Base-Backbone interact. energy: -1.393 local terms energy: -129.174727 where: bonds (distance) C4'-P energy: -33.471 bonds (distance) P-C4' energy: -31.572 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -15.366 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: 8, replica: 10 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -361.424802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.424802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.489056 (E_RNA) where: Base-Base interactions energy: -225.453 where: short stacking energy: -99.958 Base-Backbone interact. energy: -0.095 local terms energy: -135.941340 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -32.335 flat angles C4'-P-C4' energy: -33.830 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -21.873 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -345.226796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.226796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.348925 (E_RNA) where: Base-Base interactions energy: -217.705 where: short stacking energy: -97.417 Base-Backbone interact. energy: -0.723 local terms energy: -126.920386 where: bonds (distance) C4'-P energy: -26.370 bonds (distance) P-C4' energy: -32.998 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -328.248928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.248928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.584871 (E_RNA) where: Base-Base interactions energy: -201.685 where: short stacking energy: -87.619 Base-Backbone interact. energy: -1.226 local terms energy: -125.674271 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -30.297 flat angles C4'-P-C4' energy: -25.796 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -26.137 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: 1, replica: 9 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -559.055769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.055769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.127305 (E_RNA) where: Base-Base interactions energy: -371.230 where: short stacking energy: -162.283 Base-Backbone interact. energy: -0.054 local terms energy: -187.842691 where: bonds (distance) C4'-P energy: -35.373 bonds (distance) P-C4' energy: -37.774 flat angles C4'-P-C4' energy: -37.246 flat angles P-C4'-P energy: -29.628 tors. eta vs tors. theta energy: -47.822 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -572.162225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.162225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.248387 (E_RNA) where: Base-Base interactions energy: -392.180 where: short stacking energy: -182.096 Base-Backbone interact. energy: -0.028 local terms energy: -180.040509 where: bonds (distance) C4'-P energy: -35.653 bonds (distance) P-C4' energy: -33.453 flat angles C4'-P-C4' energy: -37.799 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -50.142 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: 4 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -532.482979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.482979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.537703 (E_RNA) where: Base-Base interactions energy: -358.905 where: short stacking energy: -147.159 Base-Backbone interact. energy: -0.107 local terms energy: -173.525044 where: bonds (distance) C4'-P energy: -38.870 bonds (distance) P-C4' energy: -32.136 flat angles C4'-P-C4' energy: -33.002 flat angles P-C4'-P energy: -26.933 tors. eta vs tors. theta energy: -42.585 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -536.363096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.363096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.643392 (E_RNA) where: Base-Base interactions energy: -366.273 where: short stacking energy: -153.845 Base-Backbone interact. energy: -0.825 local terms energy: -169.544995 where: bonds (distance) C4'-P energy: -37.646 bonds (distance) P-C4' energy: -33.685 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -45.778 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -382.925237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.925237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.123330 (E_RNA) where: Base-Base interactions energy: -234.643 where: short stacking energy: -109.832 Base-Backbone interact. energy: -0.222 local terms energy: -148.258308 where: bonds (distance) C4'-P energy: -30.340 bonds (distance) P-C4' energy: -24.115 flat angles C4'-P-C4' energy: -41.739 flat angles P-C4'-P energy: -27.388 tors. eta vs tors. theta energy: -24.677 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -373.541791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.541791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.764482 (E_RNA) where: Base-Base interactions energy: -229.795 where: short stacking energy: -120.236 Base-Backbone interact. energy: -0.902 local terms energy: -143.068246 where: bonds (distance) C4'-P energy: -27.462 bonds (distance) P-C4' energy: -29.751 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -29.359 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: 7, replica: 8 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -384.349415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.349415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.449102 (E_RNA) where: Base-Base interactions energy: -237.332 where: short stacking energy: -113.993 Base-Backbone interact. energy: -0.063 local terms energy: -147.053338 where: bonds (distance) C4'-P energy: -30.807 bonds (distance) P-C4' energy: -30.240 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -31.752 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: 8, replica: 10 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -362.626935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.626935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.114504 (E_RNA) where: Base-Base interactions energy: -221.172 where: short stacking energy: -103.432 Base-Backbone interact. energy: 0.755 local terms energy: -142.696937 where: bonds (distance) C4'-P energy: -27.590 bonds (distance) P-C4' energy: -38.398 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -25.634 tors. eta vs tors. theta energy: -20.322 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: 9, replica: 1 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -326.770470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.770470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.827683 (E_RNA) where: Base-Base interactions energy: -206.654 where: short stacking energy: -83.534 Base-Backbone interact. energy: -0.660 local terms energy: -120.513680 where: bonds (distance) C4'-P energy: -24.950 bonds (distance) P-C4' energy: -33.966 flat angles C4'-P-C4' energy: -25.783 flat angles P-C4'-P energy: -14.576 tors. eta vs tors. theta energy: -21.240 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: 10, replica: 7 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -342.673587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.673587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.320335 (E_RNA) where: Base-Base interactions energy: -201.400 where: short stacking energy: -90.849 Base-Backbone interact. energy: -0.368 local terms energy: -141.552243 where: bonds (distance) C4'-P energy: -32.508 bonds (distance) P-C4' energy: -30.792 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -21.841 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: 1, replica: 3 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -570.033637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.033637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.127348 (E_RNA) where: Base-Base interactions energy: -379.907 where: short stacking energy: -170.599 Base-Backbone interact. energy: -0.123 local terms energy: -190.097455 where: bonds (distance) C4'-P energy: -30.395 bonds (distance) P-C4' energy: -38.435 flat angles C4'-P-C4' energy: -40.866 flat angles P-C4'-P energy: -28.044 tors. eta vs tors. theta energy: -52.358 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -553.788281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.788281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.838765 (E_RNA) where: Base-Base interactions energy: -377.730 where: short stacking energy: -174.377 Base-Backbone interact. energy: -0.003 local terms energy: -176.105590 where: bonds (distance) C4'-P energy: -33.370 bonds (distance) P-C4' energy: -32.520 flat angles C4'-P-C4' energy: -34.433 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -51.460 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -524.986471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.986471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.065953 (E_RNA) where: Base-Base interactions energy: -360.061 where: short stacking energy: -164.448 Base-Backbone interact. energy: 0.054 local terms energy: -165.058932 where: bonds (distance) C4'-P energy: -34.888 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -36.744 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -41.043 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -522.271106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.271106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.277244 (E_RNA) where: Base-Base interactions energy: -369.363 where: short stacking energy: -153.006 Base-Backbone interact. energy: -0.012 local terms energy: -152.902030 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -34.165 flat angles C4'-P-C4' energy: -38.320 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: -35.971 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -396.784067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.784067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.828770 (E_RNA) where: Base-Base interactions energy: -242.982 where: short stacking energy: -125.349 Base-Backbone interact. energy: -0.145 local terms energy: -153.702146 where: bonds (distance) C4'-P energy: -33.261 bonds (distance) P-C4' energy: -28.119 flat angles C4'-P-C4' energy: -35.457 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -36.566 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: 6, replica: 5 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -385.603358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.603358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.908924 (E_RNA) where: Base-Base interactions energy: -253.157 where: short stacking energy: -123.276 Base-Backbone interact. energy: 0.668 local terms energy: -133.419945 where: bonds (distance) C4'-P energy: -28.807 bonds (distance) P-C4' energy: -30.832 flat angles C4'-P-C4' energy: -35.659 flat angles P-C4'-P energy: -12.941 tors. eta vs tors. theta energy: -25.181 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -363.569162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.569162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.592002 (E_RNA) where: Base-Base interactions energy: -233.735 where: short stacking energy: -113.023 Base-Backbone interact. energy: -0.818 local terms energy: -129.039670 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -33.951 flat angles P-C4'-P energy: -17.330 tors. eta vs tors. theta energy: -25.748 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -356.299811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.299811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.473441 (E_RNA) where: Base-Base interactions energy: -222.075 where: short stacking energy: -110.117 Base-Backbone interact. energy: -0.290 local terms energy: -134.108485 where: bonds (distance) C4'-P energy: -32.113 bonds (distance) P-C4' energy: -21.724 flat angles C4'-P-C4' energy: -34.549 flat angles P-C4'-P energy: -15.077 tors. eta vs tors. theta energy: -30.645 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: 9, replica: 7 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -355.229572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.229572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.496100 (E_RNA) where: Base-Base interactions energy: -221.404 where: short stacking energy: -82.294 Base-Backbone interact. energy: -0.325 local terms energy: -133.766914 where: bonds (distance) C4'-P energy: -26.606 bonds (distance) P-C4' energy: -33.597 flat angles C4'-P-C4' energy: -23.591 flat angles P-C4'-P energy: -28.667 tors. eta vs tors. theta energy: -21.306 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -340.017682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.017682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.227754 (E_RNA) where: Base-Base interactions energy: -214.442 where: short stacking energy: -104.590 Base-Backbone interact. energy: -0.260 local terms energy: -125.525842 where: bonds (distance) C4'-P energy: -33.407 bonds (distance) P-C4' energy: -34.528 flat angles C4'-P-C4' energy: -27.316 flat angles P-C4'-P energy: -14.143 tors. eta vs tors. theta energy: -16.133 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: 1, replica: 3 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -571.289564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.289564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.558533 (E_RNA) where: Base-Base interactions energy: -379.785 where: short stacking energy: -176.532 Base-Backbone interact. energy: -0.886 local terms energy: -190.887237 where: bonds (distance) C4'-P energy: -35.596 bonds (distance) P-C4' energy: -34.728 flat angles C4'-P-C4' energy: -38.516 flat angles P-C4'-P energy: -29.202 tors. eta vs tors. theta energy: -52.845 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: 9 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -541.392287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.392287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.532500 (E_RNA) where: Base-Base interactions energy: -368.915 where: short stacking energy: -164.493 Base-Backbone interact. energy: -0.140 local terms energy: -172.477761 where: bonds (distance) C4'-P energy: -30.861 bonds (distance) P-C4' energy: -34.342 flat angles C4'-P-C4' energy: -36.477 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -51.737 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: 4 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -541.282869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.282869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.383089 (E_RNA) where: Base-Base interactions energy: -368.694 where: short stacking energy: -154.068 Base-Backbone interact. energy: -0.281 local terms energy: -172.408181 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -37.356 flat angles C4'-P-C4' energy: -35.540 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -49.517 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -516.745861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.745861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.006079 (E_RNA) where: Base-Base interactions energy: -345.329 where: short stacking energy: -154.090 Base-Backbone interact. energy: -0.533 local terms energy: -171.143729 where: bonds (distance) C4'-P energy: -34.931 bonds (distance) P-C4' energy: -33.852 flat angles C4'-P-C4' energy: -38.259 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -42.028 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -412.010630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.010630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.127363 (E_RNA) where: Base-Base interactions energy: -262.606 where: short stacking energy: -111.743 Base-Backbone interact. energy: -0.704 local terms energy: -148.818187 where: bonds (distance) C4'-P energy: -29.683 bonds (distance) P-C4' energy: -32.383 flat angles C4'-P-C4' energy: -39.641 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -24.784 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -377.065359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.065359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.243888 (E_RNA) where: Base-Base interactions energy: -231.931 where: short stacking energy: -113.234 Base-Backbone interact. energy: -0.646 local terms energy: -144.666903 where: bonds (distance) C4'-P energy: -33.307 bonds (distance) P-C4' energy: -36.702 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -27.149 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -363.156409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.156409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.643073 (E_RNA) where: Base-Base interactions energy: -228.385 where: short stacking energy: -116.404 Base-Backbone interact. energy: -0.237 local terms energy: -135.020686 where: bonds (distance) C4'-P energy: -19.636 bonds (distance) P-C4' energy: -32.891 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -31.967 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: 8, replica: 10 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -361.538253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.538253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.749823 (E_RNA) where: Base-Base interactions energy: -216.116 where: short stacking energy: -95.576 Base-Backbone interact. energy: 0.632 local terms energy: -146.265309 where: bonds (distance) C4'-P energy: -31.211 bonds (distance) P-C4' energy: -35.298 flat angles C4'-P-C4' energy: -32.557 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -28.473 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: 9, replica: 7 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -336.276064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.276064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.697594 (E_RNA) where: Base-Base interactions energy: -217.092 where: short stacking energy: -104.037 Base-Backbone interact. energy: 0.203 local terms energy: -119.809076 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -21.546 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -21.284 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: 10, replica: 1 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -339.802971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.802971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.973382 (E_RNA) where: Base-Base interactions energy: -219.109 where: short stacking energy: -97.078 Base-Backbone interact. energy: -0.428 local terms energy: -120.436085 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -32.025 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -11.275 tors. eta vs tors. theta energy: -18.033 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -561.682994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.682994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.934579 (E_RNA) where: Base-Base interactions energy: -383.722 where: short stacking energy: -173.585 Base-Backbone interact. energy: -0.010 local terms energy: -178.202842 where: bonds (distance) C4'-P energy: -32.827 bonds (distance) P-C4' energy: -32.305 flat angles C4'-P-C4' energy: -37.542 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -49.678 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: 302 Temperature: 0.950000 Total energy: -559.496357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.496357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.726236 (E_RNA) where: Base-Base interactions energy: -376.267 where: short stacking energy: -172.182 Base-Backbone interact. energy: -0.031 local terms energy: -183.427812 where: bonds (distance) C4'-P energy: -30.417 bonds (distance) P-C4' energy: -36.299 flat angles C4'-P-C4' energy: -38.005 flat angles P-C4'-P energy: -25.708 tors. eta vs tors. theta energy: -52.999 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -535.266036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.266036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.278860 (E_RNA) where: Base-Base interactions energy: -355.470 where: short stacking energy: -159.838 Base-Backbone interact. energy: -0.564 local terms energy: -179.244912 where: bonds (distance) C4'-P energy: -30.753 bonds (distance) P-C4' energy: -36.712 flat angles C4'-P-C4' energy: -40.887 flat angles P-C4'-P energy: -25.897 tors. eta vs tors. theta energy: -44.995 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -506.944073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.944073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.020814 (E_RNA) where: Base-Base interactions energy: -351.331 where: short stacking energy: -148.625 Base-Backbone interact. energy: -0.415 local terms energy: -155.274339 where: bonds (distance) C4'-P energy: -29.913 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -35.023 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -43.706 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -417.294164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.294164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.381929 (E_RNA) where: Base-Base interactions energy: -266.840 where: short stacking energy: -129.380 Base-Backbone interact. energy: 0.007 local terms energy: -150.549157 where: bonds (distance) C4'-P energy: -34.489 bonds (distance) P-C4' energy: -35.257 flat angles C4'-P-C4' energy: -27.357 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -29.954 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -372.178035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.178035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.443008 (E_RNA) where: Base-Base interactions energy: -231.777 where: short stacking energy: -103.481 Base-Backbone interact. energy: -0.172 local terms energy: -140.494016 where: bonds (distance) C4'-P energy: -36.709 bonds (distance) P-C4' energy: -29.777 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -16.563 tors. eta vs tors. theta energy: -25.987 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: 7, replica: 5 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -366.771712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.771712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.877995 (E_RNA) where: Base-Base interactions energy: -230.889 where: short stacking energy: -113.371 Base-Backbone interact. energy: -0.590 local terms energy: -135.398822 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -32.820 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: -24.233 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -363.497008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.497008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.789407 (E_RNA) where: Base-Base interactions energy: -222.359 where: short stacking energy: -114.324 Base-Backbone interact. energy: -0.042 local terms energy: -141.387546 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -28.653 flat angles C4'-P-C4' energy: -34.655 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -30.325 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: 9, replica: 1 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -339.763148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.763148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.451127 (E_RNA) where: Base-Base interactions energy: -214.337 where: short stacking energy: -104.770 Base-Backbone interact. energy: -0.457 local terms energy: -125.657938 where: bonds (distance) C4'-P energy: -35.033 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -15.229 tors. eta vs tors. theta energy: -20.648 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: 10, replica: 7 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -319.417178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.417178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.751486 (E_RNA) where: Base-Base interactions energy: -194.501 where: short stacking energy: -89.355 Base-Backbone interact. energy: -0.265 local terms energy: -124.985115 where: bonds (distance) C4'-P energy: -25.094 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -36.439 flat angles P-C4'-P energy: -11.211 tors. eta vs tors. theta energy: -24.906 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: 1, replica: 9 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -557.962733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.962733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.962733 (E_RNA) where: Base-Base interactions energy: -380.252 where: short stacking energy: -172.317 Base-Backbone interact. energy: -0.363 local terms energy: -177.347410 where: bonds (distance) C4'-P energy: -32.675 bonds (distance) P-C4' energy: -36.856 flat angles C4'-P-C4' energy: -36.979 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -48.123 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: 3 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -548.634147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.634147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.809190 (E_RNA) where: Base-Base interactions energy: -372.939 where: short stacking energy: -172.759 Base-Backbone interact. energy: -0.375 local terms energy: -177.495496 where: bonds (distance) C4'-P energy: -28.207 bonds (distance) P-C4' energy: -30.074 flat angles C4'-P-C4' energy: -39.488 flat angles P-C4'-P energy: -28.819 tors. eta vs tors. theta energy: -50.907 Dist. restrs. and SS energy: 2.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -513.584394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.584394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.016550 (E_RNA) where: Base-Base interactions energy: -358.566 where: short stacking energy: -152.287 Base-Backbone interact. energy: -0.299 local terms energy: -155.151602 where: bonds (distance) C4'-P energy: -34.014 bonds (distance) P-C4' energy: -31.096 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -37.720 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: 6 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -513.559847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.559847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.701880 (E_RNA) where: Base-Base interactions energy: -345.100 where: short stacking energy: -139.968 Base-Backbone interact. energy: -0.366 local terms energy: -170.236165 where: bonds (distance) C4'-P energy: -34.611 bonds (distance) P-C4' energy: -37.375 flat angles C4'-P-C4' energy: -34.928 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: -37.249 Dist. restrs. and SS energy: 2.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -417.568345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.568345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.837704 (E_RNA) where: Base-Base interactions energy: -256.742 where: short stacking energy: -120.951 Base-Backbone interact. energy: -0.177 local terms energy: -160.918402 where: bonds (distance) C4'-P energy: -33.192 bonds (distance) P-C4' energy: -36.520 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -39.786 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -380.181786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.181786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.875720 (E_RNA) where: Base-Base interactions energy: -248.274 where: short stacking energy: -107.312 Base-Backbone interact. energy: -0.434 local terms energy: -132.167676 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -36.057 flat angles C4'-P-C4' energy: -23.880 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -25.417 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -370.818284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.818284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.927396 (E_RNA) where: Base-Base interactions energy: -225.989 where: short stacking energy: -102.628 Base-Backbone interact. energy: -0.300 local terms energy: -144.638161 where: bonds (distance) C4'-P energy: -27.028 bonds (distance) P-C4' energy: -33.809 flat angles C4'-P-C4' energy: -34.668 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -25.432 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -363.396040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.396040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.658860 (E_RNA) where: Base-Base interactions energy: -251.579 where: short stacking energy: -123.364 Base-Backbone interact. energy: -0.880 local terms energy: -111.200187 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -20.173 flat angles C4'-P-C4' energy: -27.139 flat angles P-C4'-P energy: -13.662 tors. eta vs tors. theta energy: -24.478 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: 9, replica: 10 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -346.049412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.049412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.333056 (E_RNA) where: Base-Base interactions energy: -216.094 where: short stacking energy: -99.400 Base-Backbone interact. energy: 0.283 local terms energy: -130.521244 where: bonds (distance) C4'-P energy: -33.088 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -19.667 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -319.382418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.382418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.720037 (E_RNA) where: Base-Base interactions energy: -186.579 where: short stacking energy: -85.353 Base-Backbone interact. energy: -1.203 local terms energy: -131.937807 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -35.901 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -15.897 tors. eta vs tors. theta energy: -25.236 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: 1, replica: 3 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -567.463072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.463072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.501712 (E_RNA) where: Base-Base interactions energy: -386.811 where: short stacking energy: -179.744 Base-Backbone interact. energy: -0.060 local terms energy: -180.630110 where: bonds (distance) C4'-P energy: -31.416 bonds (distance) P-C4' energy: -36.158 flat angles C4'-P-C4' energy: -38.808 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -54.276 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: 2, replica: 9 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -544.095665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.095665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.192751 (E_RNA) where: Base-Base interactions energy: -363.678 where: short stacking energy: -158.939 Base-Backbone interact. energy: -0.018 local terms energy: -180.496292 where: bonds (distance) C4'-P energy: -34.965 bonds (distance) P-C4' energy: -30.438 flat angles C4'-P-C4' energy: -37.395 flat angles P-C4'-P energy: -27.051 tors. eta vs tors. theta energy: -50.647 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -541.399163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.399163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.251209 (E_RNA) where: Base-Base interactions energy: -370.794 where: short stacking energy: -156.678 Base-Backbone interact. energy: 0.293 local terms energy: -171.750068 where: bonds (distance) C4'-P energy: -37.093 bonds (distance) P-C4' energy: -31.170 flat angles C4'-P-C4' energy: -38.055 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -43.464 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -492.922885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.922885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.966257 (E_RNA) where: Base-Base interactions energy: -335.486 where: short stacking energy: -146.889 Base-Backbone interact. energy: -0.059 local terms energy: -157.420816 where: bonds (distance) C4'-P energy: -29.806 bonds (distance) P-C4' energy: -31.021 flat angles C4'-P-C4' energy: -35.902 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -41.168 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: 5, replica: 2 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -428.415026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.415026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.643014 (E_RNA) where: Base-Base interactions energy: -289.373 where: short stacking energy: -119.016 Base-Backbone interact. energy: -0.977 local terms energy: -138.293292 where: bonds (distance) C4'-P energy: -26.418 bonds (distance) P-C4' energy: -34.469 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -27.425 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -374.414065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.414065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.724049 (E_RNA) where: Base-Base interactions energy: -236.644 where: short stacking energy: -106.561 Base-Backbone interact. energy: 2.802 local terms energy: -140.882465 where: bonds (distance) C4'-P energy: -29.804 bonds (distance) P-C4' energy: -32.243 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -26.498 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: 7, replica: 5 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -371.349017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.349017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.636437 (E_RNA) where: Base-Base interactions energy: -243.540 where: short stacking energy: -113.917 Base-Backbone interact. energy: -0.227 local terms energy: -127.869507 where: bonds (distance) C4'-P energy: -28.008 bonds (distance) P-C4' energy: -33.288 flat angles C4'-P-C4' energy: -23.481 flat angles P-C4'-P energy: -16.622 tors. eta vs tors. theta energy: -26.470 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -360.781507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.781507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.268663 (E_RNA) where: Base-Base interactions energy: -233.929 where: short stacking energy: -112.728 Base-Backbone interact. energy: 1.458 local terms energy: -128.797561 where: bonds (distance) C4'-P energy: -25.404 bonds (distance) P-C4' energy: -26.400 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: -25.978 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -348.986374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.986374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.042663 (E_RNA) where: Base-Base interactions energy: -218.130 where: short stacking energy: -98.096 Base-Backbone interact. energy: -0.234 local terms energy: -130.678959 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -28.756 flat angles C4'-P-C4' energy: -26.803 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -23.608 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -314.540374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.540374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.583842 (E_RNA) where: Base-Base interactions energy: -197.909 where: short stacking energy: -92.963 Base-Backbone interact. energy: 0.755 local terms energy: -118.429207 where: bonds (distance) C4'-P energy: -29.813 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -23.879 flat angles P-C4'-P energy: -16.059 tors. eta vs tors. theta energy: -24.149 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: 1, replica: 3 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -568.711304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.711304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.744383 (E_RNA) where: Base-Base interactions energy: -388.205 where: short stacking energy: -179.918 Base-Backbone interact. energy: -0.505 local terms energy: -180.034343 where: bonds (distance) C4'-P energy: -37.301 bonds (distance) P-C4' energy: -33.946 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -26.818 tors. eta vs tors. theta energy: -52.260 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -546.394060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.394060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.903357 (E_RNA) where: Base-Base interactions energy: -377.230 where: short stacking energy: -164.570 Base-Backbone interact. energy: -0.568 local terms energy: -169.104632 where: bonds (distance) C4'-P energy: -30.769 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -36.153 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -47.509 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: 305 Temperature: 1.000000 Total energy: -530.612703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.612703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.698729 (E_RNA) where: Base-Base interactions energy: -364.766 where: short stacking energy: -156.574 Base-Backbone interact. energy: -0.073 local terms energy: -165.859077 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -33.114 flat angles C4'-P-C4' energy: -39.868 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -45.741 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -498.879565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.879565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.966239 (E_RNA) where: Base-Base interactions energy: -336.051 where: short stacking energy: -150.308 Base-Backbone interact. energy: -0.030 local terms energy: -162.885126 where: bonds (distance) C4'-P energy: -34.505 bonds (distance) P-C4' energy: -31.713 flat angles C4'-P-C4' energy: -37.488 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -39.504 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -422.274780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.274780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.489290 (E_RNA) where: Base-Base interactions energy: -270.434 where: short stacking energy: -124.798 Base-Backbone interact. energy: -0.707 local terms energy: -151.348422 where: bonds (distance) C4'-P energy: -36.984 bonds (distance) P-C4' energy: -29.948 flat angles C4'-P-C4' energy: -33.002 flat angles P-C4'-P energy: -15.373 tors. eta vs tors. theta energy: -36.040 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -378.081732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.081732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.435274 (E_RNA) where: Base-Base interactions energy: -226.902 where: short stacking energy: -117.198 Base-Backbone interact. energy: -0.461 local terms energy: -151.072696 where: bonds (distance) C4'-P energy: -31.357 bonds (distance) P-C4' energy: -35.527 flat angles C4'-P-C4' energy: -36.663 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: -29.380 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -368.950998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.950998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.655809 (E_RNA) where: Base-Base interactions energy: -243.637 where: short stacking energy: -105.592 Base-Backbone interact. energy: -0.614 local terms energy: -125.405059 where: bonds (distance) C4'-P energy: -29.913 bonds (distance) P-C4' energy: -30.756 flat angles C4'-P-C4' energy: -21.377 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -22.359 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: 7 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -354.495654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.495654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.678931 (E_RNA) where: Base-Base interactions energy: -219.132 where: short stacking energy: -96.799 Base-Backbone interact. energy: -0.293 local terms energy: -135.253879 where: bonds (distance) C4'-P energy: -31.209 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -34.345 flat angles P-C4'-P energy: -13.332 tors. eta vs tors. theta energy: -27.935 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: 9, replica: 1 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -363.429307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.429307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.108221 (E_RNA) where: Base-Base interactions energy: -223.349 where: short stacking energy: -108.028 Base-Backbone interact. energy: -0.081 local terms energy: -140.678168 where: bonds (distance) C4'-P energy: -31.753 bonds (distance) P-C4' energy: -35.875 flat angles C4'-P-C4' energy: -26.546 flat angles P-C4'-P energy: -16.062 tors. eta vs tors. theta energy: -30.442 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: 10, replica: 10 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -314.560603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.560603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.647602 (E_RNA) where: Base-Base interactions energy: -198.262 where: short stacking energy: -87.158 Base-Backbone interact. energy: 0.396 local terms energy: -117.782135 where: bonds (distance) C4'-P energy: -32.094 bonds (distance) P-C4' energy: -29.961 flat angles C4'-P-C4' energy: -26.142 flat angles P-C4'-P energy: -14.879 tors. eta vs tors. theta energy: -14.706 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: 1, replica: 3 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -575.072234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.072234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.088485 (E_RNA) where: Base-Base interactions energy: -393.741 where: short stacking energy: -166.224 Base-Backbone interact. energy: -0.213 local terms energy: -181.133891 where: bonds (distance) C4'-P energy: -34.315 bonds (distance) P-C4' energy: -34.890 flat angles C4'-P-C4' energy: -35.011 flat angles P-C4'-P energy: -27.318 tors. eta vs tors. theta energy: -49.600 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -537.484212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.484212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.493361 (E_RNA) where: Base-Base interactions energy: -383.500 where: short stacking energy: -159.217 Base-Backbone interact. energy: 1.816 local terms energy: -156.809440 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -33.136 flat angles C4'-P-C4' energy: -38.018 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -41.919 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: 3, replica: 9 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -533.954306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.954306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.077421 (E_RNA) where: Base-Base interactions energy: -363.768 where: short stacking energy: -162.556 Base-Backbone interact. energy: -0.025 local terms energy: -170.283631 where: bonds (distance) C4'-P energy: -32.127 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -53.329 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -512.948699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.948699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.325098 (E_RNA) where: Base-Base interactions energy: -346.854 where: short stacking energy: -152.503 Base-Backbone interact. energy: -0.132 local terms energy: -166.339161 where: bonds (distance) C4'-P energy: -33.901 bonds (distance) P-C4' energy: -35.472 flat angles C4'-P-C4' energy: -34.797 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -41.258 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: 5 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -389.769340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.769340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.806724 (E_RNA) where: Base-Base interactions energy: -248.595 where: short stacking energy: -117.166 Base-Backbone interact. energy: 1.921 local terms energy: -143.132489 where: bonds (distance) C4'-P energy: -33.934 bonds (distance) P-C4' energy: -35.772 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -13.143 tors. eta vs tors. theta energy: -27.270 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: 6, replica: 2 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -391.243084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.243084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.369690 (E_RNA) where: Base-Base interactions energy: -244.394 where: short stacking energy: -117.802 Base-Backbone interact. energy: -0.281 local terms energy: -146.694660 where: bonds (distance) C4'-P energy: -35.605 bonds (distance) P-C4' energy: -31.654 flat angles C4'-P-C4' energy: -26.538 flat angles P-C4'-P energy: -25.390 tors. eta vs tors. theta energy: -27.508 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -363.254802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.254802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.349285 (E_RNA) where: Base-Base interactions energy: -219.344 where: short stacking energy: -106.835 Base-Backbone interact. energy: -0.265 local terms energy: -143.740053 where: bonds (distance) C4'-P energy: -29.623 bonds (distance) P-C4' energy: -37.136 flat angles C4'-P-C4' energy: -36.759 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -19.995 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: 8, replica: 8 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -377.376061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.376061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.416012 (E_RNA) where: Base-Base interactions energy: -228.343 where: short stacking energy: -100.435 Base-Backbone interact. energy: -1.558 local terms energy: -147.514770 where: bonds (distance) C4'-P energy: -30.729 bonds (distance) P-C4' energy: -29.804 flat angles C4'-P-C4' energy: -38.096 flat angles P-C4'-P energy: -26.877 tors. eta vs tors. theta energy: -22.009 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -339.816601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.816601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.148647 (E_RNA) where: Base-Base interactions energy: -211.483 where: short stacking energy: -102.679 Base-Backbone interact. energy: 1.188 local terms energy: -129.853450 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -32.351 flat angles C4'-P-C4' energy: -28.517 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: -27.888 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: 10, replica: 10 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -306.966905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.966905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.358811 (E_RNA) where: Base-Base interactions energy: -183.726 where: short stacking energy: -86.906 Base-Backbone interact. energy: 1.678 local terms energy: -125.310899 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -21.200 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -20.429 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -574.620075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.620075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.781188 (E_RNA) where: Base-Base interactions energy: -387.510 where: short stacking energy: -177.878 Base-Backbone interact. energy: -0.185 local terms energy: -187.086718 where: bonds (distance) C4'-P energy: -30.162 bonds (distance) P-C4' energy: -36.762 flat angles C4'-P-C4' energy: -38.124 flat angles P-C4'-P energy: -29.614 tors. eta vs tors. theta energy: -52.425 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -538.976522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.976522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.085692 (E_RNA) where: Base-Base interactions energy: -366.052 where: short stacking energy: -168.407 Base-Backbone interact. energy: -0.011 local terms energy: -173.023496 where: bonds (distance) C4'-P energy: -38.055 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -28.281 tors. eta vs tors. theta energy: -46.387 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -534.395771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.395771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.220957 (E_RNA) where: Base-Base interactions energy: -378.786 where: short stacking energy: -152.895 Base-Backbone interact. energy: -0.923 local terms energy: -155.512132 where: bonds (distance) C4'-P energy: -29.912 bonds (distance) P-C4' energy: -29.759 flat angles C4'-P-C4' energy: -36.447 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -36.658 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -532.547427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.547427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.962381 (E_RNA) where: Base-Base interactions energy: -364.542 where: short stacking energy: -167.454 Base-Backbone interact. energy: -0.269 local terms energy: -168.151310 where: bonds (distance) C4'-P energy: -30.982 bonds (distance) P-C4' energy: -32.013 flat angles C4'-P-C4' energy: -36.252 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -48.069 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -413.180286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.180286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.380283 (E_RNA) where: Base-Base interactions energy: -277.247 where: short stacking energy: -121.411 Base-Backbone interact. energy: -0.289 local terms energy: -135.844966 where: bonds (distance) C4'-P energy: -29.213 bonds (distance) P-C4' energy: -34.708 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -14.689 tors. eta vs tors. theta energy: -26.750 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: 7 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -370.233591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.233591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.451191 (E_RNA) where: Base-Base interactions energy: -224.044 where: short stacking energy: -113.027 Base-Backbone interact. energy: -0.151 local terms energy: -146.256629 where: bonds (distance) C4'-P energy: -28.882 bonds (distance) P-C4' energy: -30.110 flat angles C4'-P-C4' energy: -33.530 flat angles P-C4'-P energy: -28.134 tors. eta vs tors. theta energy: -25.600 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -356.481626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.481626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.757940 (E_RNA) where: Base-Base interactions energy: -229.182 where: short stacking energy: -113.603 Base-Backbone interact. energy: 0.825 local terms energy: -128.400276 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: -23.564 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -341.256619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.256619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.480886 (E_RNA) where: Base-Base interactions energy: -215.801 where: short stacking energy: -96.771 Base-Backbone interact. energy: -0.267 local terms energy: -125.412904 where: bonds (distance) C4'-P energy: -18.105 bonds (distance) P-C4' energy: -31.505 flat angles C4'-P-C4' energy: -34.145 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -19.557 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: 9, replica: 8 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -352.163593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.163593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.960715 (E_RNA) where: Base-Base interactions energy: -230.973 where: short stacking energy: -95.039 Base-Backbone interact. energy: -0.595 local terms energy: -121.392505 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -37.441 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -4.846 tors. eta vs tors. theta energy: -22.069 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -332.306415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.306415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.400842 (E_RNA) where: Base-Base interactions energy: -214.095 where: short stacking energy: -93.124 Base-Backbone interact. energy: -0.611 local terms energy: -118.695105 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -29.535 flat angles C4'-P-C4' energy: -21.175 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -20.887 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -563.241578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.241578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.310433 (E_RNA) where: Base-Base interactions energy: -369.183 where: short stacking energy: -167.104 Base-Backbone interact. energy: 0.041 local terms energy: -194.168746 where: bonds (distance) C4'-P energy: -41.054 bonds (distance) P-C4' energy: -38.185 flat angles C4'-P-C4' energy: -36.974 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -54.821 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: 3 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -555.997354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.997354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.080802 (E_RNA) where: Base-Base interactions energy: -388.029 where: short stacking energy: -171.932 Base-Backbone interact. energy: 1.083 local terms energy: -169.134924 where: bonds (distance) C4'-P energy: -29.461 bonds (distance) P-C4' energy: -31.041 flat angles C4'-P-C4' energy: -39.728 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -48.071 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -538.671193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.671193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.741833 (E_RNA) where: Base-Base interactions energy: -361.779 where: short stacking energy: -157.466 Base-Backbone interact. energy: -0.507 local terms energy: -176.456252 where: bonds (distance) C4'-P energy: -30.540 bonds (distance) P-C4' energy: -31.981 flat angles C4'-P-C4' energy: -37.081 flat angles P-C4'-P energy: -25.706 tors. eta vs tors. theta energy: -51.148 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -520.299413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.299413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.450562 (E_RNA) where: Base-Base interactions energy: -354.679 where: short stacking energy: -154.194 Base-Backbone interact. energy: -0.622 local terms energy: -165.149270 where: bonds (distance) C4'-P energy: -30.599 bonds (distance) P-C4' energy: -31.271 flat angles C4'-P-C4' energy: -37.777 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -42.464 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: 5, replica: 5 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -401.252981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.252981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.335009 (E_RNA) where: Base-Base interactions energy: -264.463 where: short stacking energy: -123.759 Base-Backbone interact. energy: 0.369 local terms energy: -137.241037 where: bonds (distance) C4'-P energy: -26.258 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -30.102 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -364.630032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.630032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.818565 (E_RNA) where: Base-Base interactions energy: -229.243 where: short stacking energy: -106.315 Base-Backbone interact. energy: -0.254 local terms energy: -135.321580 where: bonds (distance) C4'-P energy: -29.366 bonds (distance) P-C4' energy: -22.421 flat angles C4'-P-C4' energy: -39.018 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -19.996 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: 7, replica: 2 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -360.166933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.166933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.307349 (E_RNA) where: Base-Base interactions energy: -237.964 where: short stacking energy: -108.398 Base-Backbone interact. energy: -0.316 local terms energy: -122.027566 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -10.869 tors. eta vs tors. theta energy: -26.513 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: 8, replica: 1 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -351.292693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.292693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.800396 (E_RNA) where: Base-Base interactions energy: -215.908 where: short stacking energy: -105.317 Base-Backbone interact. energy: 0.269 local terms energy: -136.161207 where: bonds (distance) C4'-P energy: -32.894 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -32.741 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -21.735 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -339.637187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.637187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.840629 (E_RNA) where: Base-Base interactions energy: -207.055 where: short stacking energy: -97.606 Base-Backbone interact. energy: -0.816 local terms energy: -131.968864 where: bonds (distance) C4'-P energy: -34.023 bonds (distance) P-C4' energy: -30.353 flat angles C4'-P-C4' energy: -23.909 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -20.735 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -316.447074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.447074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.645106 (E_RNA) where: Base-Base interactions energy: -197.303 where: short stacking energy: -79.595 Base-Backbone interact. energy: -0.094 local terms energy: -119.248572 where: bonds (distance) C4'-P energy: -25.848 bonds (distance) P-C4' energy: -21.380 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -20.648 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: 1, replica: 9 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -553.560349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.560349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.783836 (E_RNA) where: Base-Base interactions energy: -368.063 where: short stacking energy: -157.744 Base-Backbone interact. energy: -0.782 local terms energy: -184.939213 where: bonds (distance) C4'-P energy: -34.626 bonds (distance) P-C4' energy: -39.242 flat angles C4'-P-C4' energy: -37.450 flat angles P-C4'-P energy: -28.636 tors. eta vs tors. theta energy: -44.985 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -563.307675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.307675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.339015 (E_RNA) where: Base-Base interactions energy: -382.314 where: short stacking energy: -176.497 Base-Backbone interact. energy: -0.647 local terms energy: -180.378042 where: bonds (distance) C4'-P energy: -32.459 bonds (distance) P-C4' energy: -34.543 flat angles C4'-P-C4' energy: -37.569 flat angles P-C4'-P energy: -26.075 tors. eta vs tors. theta energy: -49.732 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -542.336236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.336236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.468584 (E_RNA) where: Base-Base interactions energy: -369.049 where: short stacking energy: -164.597 Base-Backbone interact. energy: -0.232 local terms energy: -173.187337 where: bonds (distance) C4'-P energy: -32.078 bonds (distance) P-C4' energy: -32.303 flat angles C4'-P-C4' energy: -36.537 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -52.235 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -503.190640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.190640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.433051 (E_RNA) where: Base-Base interactions energy: -347.030 where: short stacking energy: -133.088 Base-Backbone interact. energy: -0.803 local terms energy: -155.599750 where: bonds (distance) C4'-P energy: -28.626 bonds (distance) P-C4' energy: -31.937 flat angles C4'-P-C4' energy: -35.729 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -37.943 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -398.137070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.137070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.241173 (E_RNA) where: Base-Base interactions energy: -257.967 where: short stacking energy: -125.216 Base-Backbone interact. energy: -0.959 local terms energy: -139.314963 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: -22.500 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: 6, replica: 2 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -390.938478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.938478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.214934 (E_RNA) where: Base-Base interactions energy: -239.800 where: short stacking energy: -122.039 Base-Backbone interact. energy: 0.068 local terms energy: -151.483564 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -35.899 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -32.500 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -368.598205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.598205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.738165 (E_RNA) where: Base-Base interactions energy: -234.765 where: short stacking energy: -120.587 Base-Backbone interact. energy: 0.440 local terms energy: -134.412977 where: bonds (distance) C4'-P energy: -27.110 bonds (distance) P-C4' energy: -31.606 flat angles C4'-P-C4' energy: -27.560 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -27.169 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: 8, replica: 10 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -352.594534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.594534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.817490 (E_RNA) where: Base-Base interactions energy: -208.228 where: short stacking energy: -103.934 Base-Backbone interact. energy: -0.207 local terms energy: -144.382496 where: bonds (distance) C4'-P energy: -30.825 bonds (distance) P-C4' energy: -30.494 flat angles C4'-P-C4' energy: -33.472 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -27.168 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: 9, replica: 1 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -333.253384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.253384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.389644 (E_RNA) where: Base-Base interactions energy: -221.327 where: short stacking energy: -100.922 Base-Backbone interact. energy: -0.563 local terms energy: -111.499639 where: bonds (distance) C4'-P energy: -29.323 bonds (distance) P-C4' energy: -11.811 flat angles C4'-P-C4' energy: -20.704 flat angles P-C4'-P energy: -26.788 tors. eta vs tors. theta energy: -22.874 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: 10, replica: 8 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -340.222339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.222339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.367170 (E_RNA) where: Base-Base interactions energy: -218.728 where: short stacking energy: -103.249 Base-Backbone interact. energy: -0.343 local terms energy: -121.296251 where: bonds (distance) C4'-P energy: -29.499 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -28.800 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: -18.172 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: 1, replica: 3 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -571.442080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.442080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.448755 (E_RNA) where: Base-Base interactions energy: -383.436 where: short stacking energy: -168.614 Base-Backbone interact. energy: -0.314 local terms energy: -187.698770 where: bonds (distance) C4'-P energy: -34.931 bonds (distance) P-C4' energy: -35.477 flat angles C4'-P-C4' energy: -38.426 flat angles P-C4'-P energy: -29.160 tors. eta vs tors. theta energy: -49.705 Dist. restrs. and SS energy: 0.007 (S_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: 310 Temperature: 0.950000 Total energy: -551.499999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.499999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.685994 (E_RNA) where: Base-Base interactions energy: -377.462 where: short stacking energy: -162.041 Base-Backbone interact. energy: -0.164 local terms energy: -174.060832 where: bonds (distance) C4'-P energy: -33.618 bonds (distance) P-C4' energy: -33.094 flat angles C4'-P-C4' energy: -39.952 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -49.756 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -541.094028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.094028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.348402 (E_RNA) where: Base-Base interactions energy: -368.723 where: short stacking energy: -162.694 Base-Backbone interact. energy: -0.170 local terms energy: -172.454806 where: bonds (distance) C4'-P energy: -30.156 bonds (distance) P-C4' energy: -31.553 flat angles C4'-P-C4' energy: -38.885 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -50.875 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -518.256022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.256022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.362502 (E_RNA) where: Base-Base interactions energy: -369.694 where: short stacking energy: -147.483 Base-Backbone interact. energy: 0.377 local terms energy: -149.045372 where: bonds (distance) C4'-P energy: -19.244 bonds (distance) P-C4' energy: -32.614 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -41.320 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -392.358405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.358405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.463506 (E_RNA) where: Base-Base interactions energy: -229.831 where: short stacking energy: -114.362 Base-Backbone interact. energy: -1.445 local terms energy: -161.187243 where: bonds (distance) C4'-P energy: -29.821 bonds (distance) P-C4' energy: -36.649 flat angles C4'-P-C4' energy: -36.538 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -32.530 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -371.363588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.363588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.716564 (E_RNA) where: Base-Base interactions energy: -235.031 where: short stacking energy: -116.455 Base-Backbone interact. energy: -1.053 local terms energy: -135.633032 where: bonds (distance) C4'-P energy: -31.859 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -27.734 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -367.412714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.412714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.599351 (E_RNA) where: Base-Base interactions energy: -222.597 where: short stacking energy: -110.932 Base-Backbone interact. energy: -0.727 local terms energy: -144.275651 where: bonds (distance) C4'-P energy: -30.662 bonds (distance) P-C4' energy: -31.625 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -28.305 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -349.564158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.564158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.715457 (E_RNA) where: Base-Base interactions energy: -221.112 where: short stacking energy: -104.494 Base-Backbone interact. energy: -0.389 local terms energy: -128.214074 where: bonds (distance) C4'-P energy: -27.462 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -23.217 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: 9, replica: 8 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -330.003067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.003067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.730939 (E_RNA) where: Base-Base interactions energy: -194.385 where: short stacking energy: -90.267 Base-Backbone interact. energy: 0.556 local terms energy: -136.901760 where: bonds (distance) C4'-P energy: -32.308 bonds (distance) P-C4' energy: -29.627 flat angles C4'-P-C4' energy: -35.344 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -17.308 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -333.164317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.164317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.435645 (E_RNA) where: Base-Base interactions energy: -197.929 where: short stacking energy: -82.427 Base-Backbone interact. energy: -0.305 local terms energy: -135.201857 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -31.622 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -22.361 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: 1, replica: 3 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -573.823839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.823839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.021842 (E_RNA) where: Base-Base interactions energy: -384.930 where: short stacking energy: -175.812 Base-Backbone interact. energy: 0.100 local terms energy: -189.192323 where: bonds (distance) C4'-P energy: -37.522 bonds (distance) P-C4' energy: -38.423 flat angles C4'-P-C4' energy: -37.605 flat angles P-C4'-P energy: -25.532 tors. eta vs tors. theta energy: -50.110 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: 4 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -557.366634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.366634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.803987 (E_RNA) where: Base-Base interactions energy: -374.001 where: short stacking energy: -169.151 Base-Backbone interact. energy: -0.363 local terms energy: -183.440712 where: bonds (distance) C4'-P energy: -39.993 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -37.150 flat angles P-C4'-P energy: -27.784 tors. eta vs tors. theta energy: -49.697 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: 3, replica: 9 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -536.287973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.287973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.395860 (E_RNA) where: Base-Base interactions energy: -368.917 where: short stacking energy: -155.515 Base-Backbone interact. energy: -0.131 local terms energy: -167.348443 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -29.366 flat angles C4'-P-C4' energy: -36.957 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -46.874 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -513.660165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.660165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.854688 (E_RNA) where: Base-Base interactions energy: -353.326 where: short stacking energy: -145.564 Base-Backbone interact. energy: -1.441 local terms energy: -159.087508 where: bonds (distance) C4'-P energy: -28.944 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -34.293 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -43.334 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: 2 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -403.111715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.111715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.302496 (E_RNA) where: Base-Base interactions energy: -250.849 where: short stacking energy: -133.392 Base-Backbone interact. energy: -0.191 local terms energy: -152.262672 where: bonds (distance) C4'-P energy: -34.835 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -35.861 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -32.384 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -369.014246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.014246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.351388 (E_RNA) where: Base-Base interactions energy: -225.430 where: short stacking energy: -109.687 Base-Backbone interact. energy: -0.440 local terms energy: -143.480843 where: bonds (distance) C4'-P energy: -37.168 bonds (distance) P-C4' energy: -33.645 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -8.103 tors. eta vs tors. theta energy: -33.475 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -353.308804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.308804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.543866 (E_RNA) where: Base-Base interactions energy: -209.701 where: short stacking energy: -93.665 Base-Backbone interact. energy: -0.148 local terms energy: -143.695143 where: bonds (distance) C4'-P energy: -29.274 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -37.628 flat angles P-C4'-P energy: -27.578 tors. eta vs tors. theta energy: -23.675 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -333.305505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.305505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.650987 (E_RNA) where: Base-Base interactions energy: -209.796 where: short stacking energy: -115.023 Base-Backbone interact. energy: -0.238 local terms energy: -123.617112 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -27.195 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: -25.428 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: 9, replica: 8 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -332.059604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.059604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.341782 (E_RNA) where: Base-Base interactions energy: -208.837 where: short stacking energy: -88.333 Base-Backbone interact. energy: -0.785 local terms energy: -122.720015 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -33.321 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -15.744 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -321.621495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.621495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.739386 (E_RNA) where: Base-Base interactions energy: -200.201 where: short stacking energy: -86.854 Base-Backbone interact. energy: -0.247 local terms energy: -121.291724 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -30.285 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -18.504 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: 1, replica: 4 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -563.539917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.539917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.170652 (E_RNA) where: Base-Base interactions energy: -379.896 where: short stacking energy: -174.230 Base-Backbone interact. energy: -0.547 local terms energy: -183.727619 where: bonds (distance) C4'-P energy: -32.268 bonds (distance) P-C4' energy: -32.787 flat angles C4'-P-C4' energy: -38.838 flat angles P-C4'-P energy: -27.314 tors. eta vs tors. theta energy: -52.520 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -561.520298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.520298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.845214 (E_RNA) where: Base-Base interactions energy: -388.377 where: short stacking energy: -174.441 Base-Backbone interact. energy: -0.211 local terms energy: -173.256776 where: bonds (distance) C4'-P energy: -30.378 bonds (distance) P-C4' energy: -34.294 flat angles C4'-P-C4' energy: -34.154 flat angles P-C4'-P energy: -29.121 tors. eta vs tors. theta energy: -45.309 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: 9 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -556.533824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.533824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.644389 (E_RNA) where: Base-Base interactions energy: -378.219 where: short stacking energy: -169.337 Base-Backbone interact. energy: -0.176 local terms energy: -178.249836 where: bonds (distance) C4'-P energy: -31.510 bonds (distance) P-C4' energy: -36.973 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -29.302 tors. eta vs tors. theta energy: -48.714 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: 6 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -528.041669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.041669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.085791 (E_RNA) where: Base-Base interactions energy: -364.052 where: short stacking energy: -145.709 Base-Backbone interact. energy: -0.719 local terms energy: -163.314752 where: bonds (distance) C4'-P energy: -33.134 bonds (distance) P-C4' energy: -30.847 flat angles C4'-P-C4' energy: -34.432 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -43.852 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -388.716711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.716711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.937455 (E_RNA) where: Base-Base interactions energy: -239.795 where: short stacking energy: -123.541 Base-Backbone interact. energy: -0.253 local terms energy: -148.889505 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -36.009 flat angles C4'-P-C4' energy: -34.045 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -30.957 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -371.165182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.165182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.338305 (E_RNA) where: Base-Base interactions energy: -235.692 where: short stacking energy: -118.650 Base-Backbone interact. energy: -0.099 local terms energy: -135.547380 where: bonds (distance) C4'-P energy: -35.185 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -25.699 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -24.090 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -354.809670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.809670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.989643 (E_RNA) where: Base-Base interactions energy: -221.910 where: short stacking energy: -103.235 Base-Backbone interact. energy: -0.668 local terms energy: -132.411854 where: bonds (distance) C4'-P energy: -34.930 bonds (distance) P-C4' energy: -33.086 flat angles C4'-P-C4' energy: -27.121 flat angles P-C4'-P energy: -17.068 tors. eta vs tors. theta energy: -20.207 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -348.431413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.431413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.074426 (E_RNA) where: Base-Base interactions energy: -226.294 where: short stacking energy: -108.137 Base-Backbone interact. energy: -0.493 local terms energy: -122.287068 where: bonds (distance) C4'-P energy: -29.260 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -23.343 flat angles P-C4'-P energy: -13.394 tors. eta vs tors. theta energy: -27.834 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: 9, replica: 1 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -334.646519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.646519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.793488 (E_RNA) where: Base-Base interactions energy: -209.325 where: short stacking energy: -98.352 Base-Backbone interact. energy: -0.367 local terms energy: -125.100982 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -30.840 flat angles C4'-P-C4' energy: -21.934 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -18.849 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: 10, replica: 8 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -320.850441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.850441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.854893 (E_RNA) where: Base-Base interactions energy: -205.566 where: short stacking energy: -87.213 Base-Backbone interact. energy: -0.691 local terms energy: -114.597405 where: bonds (distance) C4'-P energy: -31.137 bonds (distance) P-C4' energy: -25.547 flat angles C4'-P-C4' energy: -21.981 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -16.887 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -575.592676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.592676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.776920 (E_RNA) where: Base-Base interactions energy: -394.367 where: short stacking energy: -179.900 Base-Backbone interact. energy: -0.110 local terms energy: -181.300005 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -35.091 flat angles C4'-P-C4' energy: -40.563 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -54.975 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: 9 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -552.993479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.993479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.018815 (E_RNA) where: Base-Base interactions energy: -382.835 where: short stacking energy: -162.577 Base-Backbone interact. energy: -1.129 local terms energy: -169.054997 where: bonds (distance) C4'-P energy: -33.443 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -39.103 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -44.819 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: 3, replica: 3 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -539.542451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.542451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.586562 (E_RNA) where: Base-Base interactions energy: -374.664 where: short stacking energy: -174.820 Base-Backbone interact. energy: -0.040 local terms energy: -164.882498 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -35.061 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -50.712 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -525.926437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.926437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.421053 (E_RNA) where: Base-Base interactions energy: -361.718 where: short stacking energy: -141.903 Base-Backbone interact. energy: 0.791 local terms energy: -165.493405 where: bonds (distance) C4'-P energy: -35.811 bonds (distance) P-C4' energy: -32.639 flat angles C4'-P-C4' energy: -37.789 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -37.166 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -386.116592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.116592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.325232 (E_RNA) where: Base-Base interactions energy: -245.045 where: short stacking energy: -114.415 Base-Backbone interact. energy: -0.985 local terms energy: -140.295376 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -32.766 flat angles C4'-P-C4' energy: -26.949 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -29.920 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -390.598255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.598255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.737067 (E_RNA) where: Base-Base interactions energy: -251.534 where: short stacking energy: -134.649 Base-Backbone interact. energy: 0.193 local terms energy: -139.395809 where: bonds (distance) C4'-P energy: -30.875 bonds (distance) P-C4' energy: -31.508 flat angles C4'-P-C4' energy: -24.843 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -31.850 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: 7, replica: 5 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -374.704197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.704197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.913057 (E_RNA) where: Base-Base interactions energy: -242.044 where: short stacking energy: -109.821 Base-Backbone interact. energy: -0.225 local terms energy: -132.644705 where: bonds (distance) C4'-P energy: -27.143 bonds (distance) P-C4' energy: -37.626 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -22.386 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: 8, replica: 1 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -370.544964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.544964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.626178 (E_RNA) where: Base-Base interactions energy: -230.489 where: short stacking energy: -111.400 Base-Backbone interact. energy: 1.315 local terms energy: -141.451777 where: bonds (distance) C4'-P energy: -28.952 bonds (distance) P-C4' energy: -25.824 flat angles C4'-P-C4' energy: -35.529 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -27.934 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -346.525339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.525339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.622108 (E_RNA) where: Base-Base interactions energy: -215.307 where: short stacking energy: -101.019 Base-Backbone interact. energy: -0.720 local terms energy: -130.594913 where: bonds (distance) C4'-P energy: -35.559 bonds (distance) P-C4' energy: -31.581 flat angles C4'-P-C4' energy: -21.249 flat angles P-C4'-P energy: -16.007 tors. eta vs tors. theta energy: -26.199 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: 10, replica: 8 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -328.805929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.805929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.229165 (E_RNA) where: Base-Base interactions energy: -219.536 where: short stacking energy: -106.444 Base-Backbone interact. energy: -0.069 local terms energy: -109.624302 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -19.887 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -11.496 tors. eta vs tors. theta energy: -22.394 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: 1, replica: 4 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -587.135090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.135090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.205839 (E_RNA) where: Base-Base interactions energy: -401.022 where: short stacking energy: -169.392 Base-Backbone interact. energy: -0.456 local terms energy: -185.727023 where: bonds (distance) C4'-P energy: -39.219 bonds (distance) P-C4' energy: -34.503 flat angles C4'-P-C4' energy: -34.599 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -55.301 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -560.416385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.416385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.518086 (E_RNA) where: Base-Base interactions energy: -383.252 where: short stacking energy: -174.129 Base-Backbone interact. energy: -0.654 local terms energy: -176.612674 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -36.215 flat angles C4'-P-C4' energy: -38.535 flat angles P-C4'-P energy: -25.371 tors. eta vs tors. theta energy: -52.201 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -548.805367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.805367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.489791 (E_RNA) where: Base-Base interactions energy: -371.915 where: short stacking energy: -159.103 Base-Backbone interact. energy: 0.990 local terms energy: -178.564859 where: bonds (distance) C4'-P energy: -29.026 bonds (distance) P-C4' energy: -36.727 flat angles C4'-P-C4' energy: -38.933 flat angles P-C4'-P energy: -29.421 tors. eta vs tors. theta energy: -44.458 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -530.236032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.236032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.405351 (E_RNA) where: Base-Base interactions energy: -369.940 where: short stacking energy: -147.917 Base-Backbone interact. energy: -0.646 local terms energy: -159.819388 where: bonds (distance) C4'-P energy: -26.796 bonds (distance) P-C4' energy: -29.580 flat angles C4'-P-C4' energy: -37.349 flat angles P-C4'-P energy: -28.018 tors. eta vs tors. theta energy: -38.076 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: 314 Temperature: 1.100000 Total energy: -406.569530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.569530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.657844 (E_RNA) where: Base-Base interactions energy: -251.025 where: short stacking energy: -118.294 Base-Backbone interact. energy: -0.734 local terms energy: -154.898641 where: bonds (distance) C4'-P energy: -29.889 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -26.796 tors. eta vs tors. theta energy: -36.734 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -374.617371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.617371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.907616 (E_RNA) where: Base-Base interactions energy: -229.591 where: short stacking energy: -121.339 Base-Backbone interact. energy: 2.171 local terms energy: -147.487616 where: bonds (distance) C4'-P energy: -26.079 bonds (distance) P-C4' energy: -37.916 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -25.207 tors. eta vs tors. theta energy: -25.750 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -361.978015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.978015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.064460 (E_RNA) where: Base-Base interactions energy: -229.624 where: short stacking energy: -102.824 Base-Backbone interact. energy: -0.450 local terms energy: -131.991078 where: bonds (distance) C4'-P energy: -34.334 bonds (distance) P-C4' energy: -33.052 flat angles C4'-P-C4' energy: -20.794 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -21.250 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: 8, replica: 5 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -347.058224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.058224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.125813 (E_RNA) where: Base-Base interactions energy: -229.934 where: short stacking energy: -92.774 Base-Backbone interact. energy: -0.843 local terms energy: -116.348294 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -29.326 flat angles P-C4'-P energy: -12.197 tors. eta vs tors. theta energy: -22.149 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: 9, replica: 7 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -340.097980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.097980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.121143 (E_RNA) where: Base-Base interactions energy: -218.004 where: short stacking energy: -102.228 Base-Backbone interact. energy: -0.324 local terms energy: -121.793491 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -28.712 flat angles C4'-P-C4' energy: -24.298 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -20.644 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -323.814413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.814413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.355634 (E_RNA) where: Base-Base interactions energy: -196.904 where: short stacking energy: -92.996 Base-Backbone interact. energy: -0.750 local terms energy: -126.701314 where: bonds (distance) C4'-P energy: -33.203 bonds (distance) P-C4' energy: -30.495 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -15.933 tors. eta vs tors. theta energy: -17.075 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -574.799361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.799361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.815257 (E_RNA) where: Base-Base interactions energy: -384.864 where: short stacking energy: -176.000 Base-Backbone interact. energy: 1.002 local terms energy: -190.953699 where: bonds (distance) C4'-P energy: -35.628 bonds (distance) P-C4' energy: -36.815 flat angles C4'-P-C4' energy: -36.562 flat angles P-C4'-P energy: -28.662 tors. eta vs tors. theta energy: -53.286 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -558.930612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.930612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.940901 (E_RNA) where: Base-Base interactions energy: -376.380 where: short stacking energy: -157.920 Base-Backbone interact. energy: -0.027 local terms energy: -182.533865 where: bonds (distance) C4'-P energy: -39.105 bonds (distance) P-C4' energy: -38.420 flat angles C4'-P-C4' energy: -34.628 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -46.478 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -538.482182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.482182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.805894 (E_RNA) where: Base-Base interactions energy: -368.049 where: short stacking energy: -159.632 Base-Backbone interact. energy: -0.146 local terms energy: -170.611218 where: bonds (distance) C4'-P energy: -33.301 bonds (distance) P-C4' energy: -33.409 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -48.015 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -526.025244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.025244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.212446 (E_RNA) where: Base-Base interactions energy: -356.257 where: short stacking energy: -147.433 Base-Backbone interact. energy: -0.213 local terms energy: -169.743041 where: bonds (distance) C4'-P energy: -35.965 bonds (distance) P-C4' energy: -36.575 flat angles C4'-P-C4' energy: -38.680 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -39.122 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -378.170285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.170285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.827395 (E_RNA) where: Base-Base interactions energy: -237.033 where: short stacking energy: -115.687 Base-Backbone interact. energy: -0.417 local terms energy: -141.377652 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -34.826 flat angles C4'-P-C4' energy: -25.982 flat angles P-C4'-P energy: -27.896 tors. eta vs tors. theta energy: -25.830 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: 1 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -385.190130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.190130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.337271 (E_RNA) where: Base-Base interactions energy: -246.140 where: short stacking energy: -125.572 Base-Backbone interact. energy: 0.880 local terms energy: -140.077126 where: bonds (distance) C4'-P energy: -24.800 bonds (distance) P-C4' energy: -30.800 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -33.154 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: 7, replica: 10 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -359.787502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.787502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.187620 (E_RNA) where: Base-Base interactions energy: -224.517 where: short stacking energy: -100.976 Base-Backbone interact. energy: -0.737 local terms energy: -134.934298 where: bonds (distance) C4'-P energy: -33.156 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -32.982 flat angles P-C4'-P energy: -18.404 tors. eta vs tors. theta energy: -21.630 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -350.950648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.950648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.392765 (E_RNA) where: Base-Base interactions energy: -217.443 where: short stacking energy: -99.512 Base-Backbone interact. energy: -0.216 local terms energy: -133.733666 where: bonds (distance) C4'-P energy: -31.449 bonds (distance) P-C4' energy: -33.973 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: -20.684 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -335.210601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.210601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.318997 (E_RNA) where: Base-Base interactions energy: -215.025 where: short stacking energy: -97.342 Base-Backbone interact. energy: -0.039 local terms energy: -120.255319 where: bonds (distance) C4'-P energy: -31.069 bonds (distance) P-C4' energy: -30.769 flat angles C4'-P-C4' energy: -20.837 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -14.359 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -311.518455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.518455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.168174 (E_RNA) where: Base-Base interactions energy: -194.614 where: short stacking energy: -92.263 Base-Backbone interact. energy: -0.332 local terms energy: -117.222125 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -29.263 flat angles C4'-P-C4' energy: -21.020 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -17.590 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: 1, replica: 3 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -568.087962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.087962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.153216 (E_RNA) where: Base-Base interactions energy: -389.431 where: short stacking energy: -176.342 Base-Backbone interact. energy: -0.291 local terms energy: -178.431596 where: bonds (distance) C4'-P energy: -29.589 bonds (distance) P-C4' energy: -33.624 flat angles C4'-P-C4' energy: -40.082 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -51.770 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -547.452548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.452548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.970122 (E_RNA) where: Base-Base interactions energy: -376.395 where: short stacking energy: -168.971 Base-Backbone interact. energy: -0.044 local terms energy: -171.531761 where: bonds (distance) C4'-P energy: -33.456 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -37.297 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -47.420 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -527.872504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.872504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.991449 (E_RNA) where: Base-Base interactions energy: -368.221 where: short stacking energy: -152.083 Base-Backbone interact. energy: 0.236 local terms energy: -160.005645 where: bonds (distance) C4'-P energy: -32.967 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -35.068 flat angles P-C4'-P energy: -26.723 tors. eta vs tors. theta energy: -36.096 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -517.353769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.353769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.440308 (E_RNA) where: Base-Base interactions energy: -355.517 where: short stacking energy: -161.170 Base-Backbone interact. energy: 0.912 local terms energy: -162.835699 where: bonds (distance) C4'-P energy: -30.544 bonds (distance) P-C4' energy: -31.782 flat angles C4'-P-C4' energy: -35.098 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -46.532 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -388.196464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.196464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.863653 (E_RNA) where: Base-Base interactions energy: -236.473 where: short stacking energy: -134.398 Base-Backbone interact. energy: 0.158 local terms energy: -155.548277 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -34.036 flat angles C4'-P-C4' energy: -33.220 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -40.048 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: 6, replica: 2 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -376.553179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.553179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.919527 (E_RNA) where: Base-Base interactions energy: -235.188 where: short stacking energy: -118.601 Base-Backbone interact. energy: -0.543 local terms energy: -141.188553 where: bonds (distance) C4'-P energy: -32.305 bonds (distance) P-C4' energy: -32.023 flat angles C4'-P-C4' energy: -34.040 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: -26.064 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -366.015923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.015923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.054477 (E_RNA) where: Base-Base interactions energy: -229.094 where: short stacking energy: -116.224 Base-Backbone interact. energy: -0.457 local terms energy: -136.503021 where: bonds (distance) C4'-P energy: -30.309 bonds (distance) P-C4' energy: -32.147 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -28.873 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: 8, replica: 10 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -349.231491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.231491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.746406 (E_RNA) where: Base-Base interactions energy: -212.175 where: short stacking energy: -96.617 Base-Backbone interact. energy: -0.757 local terms energy: -136.814008 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -31.392 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -26.577 tors. eta vs tors. theta energy: -21.704 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: 7 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -334.712756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.712756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.876343 (E_RNA) where: Base-Base interactions energy: -207.978 where: short stacking energy: -92.635 Base-Backbone interact. energy: 4.545 local terms energy: -131.443801 where: bonds (distance) C4'-P energy: -34.535 bonds (distance) P-C4' energy: -31.953 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -17.090 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -330.805068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.805068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.550492 (E_RNA) where: Base-Base interactions energy: -198.205 where: short stacking energy: -90.290 Base-Backbone interact. energy: -0.739 local terms energy: -132.606300 where: bonds (distance) C4'-P energy: -27.664 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -34.442 flat angles P-C4'-P energy: -27.938 tors. eta vs tors. theta energy: -17.545 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: 1, replica: 3 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -558.425327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.425327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.970084 (E_RNA) where: Base-Base interactions energy: -378.818 where: short stacking energy: -183.985 Base-Backbone interact. energy: -1.642 local terms energy: -178.510588 where: bonds (distance) C4'-P energy: -27.830 bonds (distance) P-C4' energy: -30.583 flat angles C4'-P-C4' energy: -38.107 flat angles P-C4'-P energy: -26.567 tors. eta vs tors. theta energy: -55.424 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -554.722178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.722178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.761623 (E_RNA) where: Base-Base interactions energy: -392.380 where: short stacking energy: -168.897 Base-Backbone interact. energy: -0.406 local terms energy: -161.975774 where: bonds (distance) C4'-P energy: -32.811 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -35.779 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -41.985 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -521.028705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.028705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.138262 (E_RNA) where: Base-Base interactions energy: -348.786 where: short stacking energy: -149.830 Base-Backbone interact. energy: 1.180 local terms energy: -173.531967 where: bonds (distance) C4'-P energy: -34.693 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -37.147 flat angles P-C4'-P energy: -30.540 tors. eta vs tors. theta energy: -43.602 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -514.299906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.299906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.360580 (E_RNA) where: Base-Base interactions energy: -345.687 where: short stacking energy: -149.336 Base-Backbone interact. energy: -0.647 local terms energy: -168.027215 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -37.979 flat angles C4'-P-C4' energy: -35.012 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -44.029 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -397.590572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.590572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.827002 (E_RNA) where: Base-Base interactions energy: -259.233 where: short stacking energy: -119.851 Base-Backbone interact. energy: -0.435 local terms energy: -138.158984 where: bonds (distance) C4'-P energy: -31.025 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -34.169 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -25.762 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -374.718382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.718382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.974370 (E_RNA) where: Base-Base interactions energy: -236.782 where: short stacking energy: -113.128 Base-Backbone interact. energy: 0.076 local terms energy: -138.268802 where: bonds (distance) C4'-P energy: -30.233 bonds (distance) P-C4' energy: -33.172 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -22.993 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: 2 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -359.301090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.301090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.322550 (E_RNA) where: Base-Base interactions energy: -221.660 where: short stacking energy: -110.345 Base-Backbone interact. energy: 0.321 local terms energy: -137.983807 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -34.521 flat angles P-C4'-P energy: -25.909 tors. eta vs tors. theta energy: -24.369 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -363.671260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.671260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.681497 (E_RNA) where: Base-Base interactions energy: -222.233 where: short stacking energy: -99.098 Base-Backbone interact. energy: -0.612 local terms energy: -140.836643 where: bonds (distance) C4'-P energy: -29.633 bonds (distance) P-C4' energy: -31.856 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -22.477 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -343.185958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.185958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.395106 (E_RNA) where: Base-Base interactions energy: -227.043 where: short stacking energy: -106.877 Base-Backbone interact. energy: -0.445 local terms energy: -115.906853 where: bonds (distance) C4'-P energy: -26.940 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -33.351 flat angles P-C4'-P energy: -13.944 tors. eta vs tors. theta energy: -13.778 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -318.257741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.257741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.537940 (E_RNA) where: Base-Base interactions energy: -215.090 where: short stacking energy: -84.086 Base-Backbone interact. energy: -0.306 local terms energy: -103.142129 where: bonds (distance) C4'-P energy: -28.551 bonds (distance) P-C4' energy: -30.854 flat angles C4'-P-C4' energy: -22.820 flat angles P-C4'-P energy: -7.784 tors. eta vs tors. theta energy: -13.134 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: 1, replica: 6 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -568.004804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.004804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.194749 (E_RNA) where: Base-Base interactions energy: -398.304 where: short stacking energy: -163.508 Base-Backbone interact. energy: -1.055 local terms energy: -168.835686 where: bonds (distance) C4'-P energy: -30.304 bonds (distance) P-C4' energy: -36.016 flat angles C4'-P-C4' energy: -34.643 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -43.099 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: 3 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -557.464958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.464958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.503932 (E_RNA) where: Base-Base interactions energy: -375.620 where: short stacking energy: -166.672 Base-Backbone interact. energy: -0.906 local terms energy: -180.978276 where: bonds (distance) C4'-P energy: -32.530 bonds (distance) P-C4' energy: -36.289 flat angles C4'-P-C4' energy: -39.818 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -49.135 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -535.613511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.613511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.743719 (E_RNA) where: Base-Base interactions energy: -371.518 where: short stacking energy: -159.782 Base-Backbone interact. energy: -1.438 local terms energy: -162.787339 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -30.051 flat angles C4'-P-C4' energy: -40.108 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -43.427 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: 4 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -535.170429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.170429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.170429 (E_RNA) where: Base-Base interactions energy: -361.138 where: short stacking energy: -162.366 Base-Backbone interact. energy: -0.101 local terms energy: -173.931213 where: bonds (distance) C4'-P energy: -32.433 bonds (distance) P-C4' energy: -35.962 flat angles C4'-P-C4' energy: -36.579 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -44.121 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: 5, replica: 1 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -408.895595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.895595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.046148 (E_RNA) where: Base-Base interactions energy: -261.603 where: short stacking energy: -135.227 Base-Backbone interact. energy: -0.104 local terms energy: -147.339510 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -36.052 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -37.213 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -398.970080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.970080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.005803 (E_RNA) where: Base-Base interactions energy: -253.566 where: short stacking energy: -109.699 Base-Backbone interact. energy: -0.333 local terms energy: -145.106525 where: bonds (distance) C4'-P energy: -30.686 bonds (distance) P-C4' energy: -29.417 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -26.951 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -380.273618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.273618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.641753 (E_RNA) where: Base-Base interactions energy: -237.042 where: short stacking energy: -119.623 Base-Backbone interact. energy: -0.520 local terms energy: -143.079751 where: bonds (distance) C4'-P energy: -23.752 bonds (distance) P-C4' energy: -32.801 flat angles C4'-P-C4' energy: -39.935 flat angles P-C4'-P energy: -19.775 tors. eta vs tors. theta energy: -26.817 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -342.729258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.729258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.216760 (E_RNA) where: Base-Base interactions energy: -221.974 where: short stacking energy: -109.024 Base-Backbone interact. energy: -0.270 local terms energy: -120.972668 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -12.339 tors. eta vs tors. theta energy: -24.848 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: 9, replica: 8 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -339.338926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.338926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.014241 (E_RNA) where: Base-Base interactions energy: -209.260 where: short stacking energy: -91.877 Base-Backbone interact. energy: -0.684 local terms energy: -130.069694 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -37.395 flat angles C4'-P-C4' energy: -20.356 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -22.660 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: 10, replica: 10 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -331.061235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.061235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.096995 (E_RNA) where: Base-Base interactions energy: -205.329 where: short stacking energy: -89.390 Base-Backbone interact. energy: 1.582 local terms energy: -127.349663 where: bonds (distance) C4'-P energy: -25.731 bonds (distance) P-C4' energy: -29.507 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -16.887 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -550.506775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.506775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.599102 (E_RNA) where: Base-Base interactions energy: -382.108 where: short stacking energy: -160.449 Base-Backbone interact. energy: -0.255 local terms energy: -168.235918 where: bonds (distance) C4'-P energy: -34.189 bonds (distance) P-C4' energy: -32.454 flat angles C4'-P-C4' energy: -35.397 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -42.141 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: 3 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -559.105965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.105965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.638523 (E_RNA) where: Base-Base interactions energy: -372.770 where: short stacking energy: -168.911 Base-Backbone interact. energy: -0.137 local terms energy: -186.731360 where: bonds (distance) C4'-P energy: -35.904 bonds (distance) P-C4' energy: -34.386 flat angles C4'-P-C4' energy: -37.822 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -54.790 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -517.273566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.273566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.578915 (E_RNA) where: Base-Base interactions energy: -344.441 where: short stacking energy: -143.379 Base-Backbone interact. energy: 1.474 local terms energy: -174.611790 where: bonds (distance) C4'-P energy: -36.792 bonds (distance) P-C4' energy: -36.009 flat angles C4'-P-C4' energy: -37.473 flat angles P-C4'-P energy: -30.174 tors. eta vs tors. theta energy: -34.164 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -510.689895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.689895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.210320 (E_RNA) where: Base-Base interactions energy: -347.216 where: short stacking energy: -169.874 Base-Backbone interact. energy: -0.272 local terms energy: -163.721436 where: bonds (distance) C4'-P energy: -26.941 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -33.838 flat angles P-C4'-P energy: -26.030 tors. eta vs tors. theta energy: -49.476 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -392.977585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.977585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.087213 (E_RNA) where: Base-Base interactions energy: -242.725 where: short stacking energy: -112.502 Base-Backbone interact. energy: 0.984 local terms energy: -151.346004 where: bonds (distance) C4'-P energy: -31.056 bonds (distance) P-C4' energy: -34.956 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: -29.690 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -404.980499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.980499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.245015 (E_RNA) where: Base-Base interactions energy: -268.331 where: short stacking energy: -116.723 Base-Backbone interact. energy: 0.294 local terms energy: -137.208747 where: bonds (distance) C4'-P energy: -28.422 bonds (distance) P-C4' energy: -34.132 flat angles C4'-P-C4' energy: -37.279 flat angles P-C4'-P energy: -15.066 tors. eta vs tors. theta energy: -22.310 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: 7, replica: 7 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -368.079088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.079088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.229550 (E_RNA) where: Base-Base interactions energy: -228.701 where: short stacking energy: -112.321 Base-Backbone interact. energy: -0.225 local terms energy: -139.303748 where: bonds (distance) C4'-P energy: -25.338 bonds (distance) P-C4' energy: -31.177 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -28.625 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -343.872772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.872772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.047731 (E_RNA) where: Base-Base interactions energy: -210.947 where: short stacking energy: -97.779 Base-Backbone interact. energy: 1.357 local terms energy: -134.457231 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -34.977 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -27.240 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: 9, replica: 8 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -327.834226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.834226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.126255 (E_RNA) where: Base-Base interactions energy: -196.729 where: short stacking energy: -90.448 Base-Backbone interact. energy: -2.654 local terms energy: -128.742459 where: bonds (distance) C4'-P energy: -35.817 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -19.197 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: 10, replica: 10 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -320.169163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.169163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.592717 (E_RNA) where: Base-Base interactions energy: -203.621 where: short stacking energy: -89.754 Base-Backbone interact. energy: -0.264 local terms energy: -116.707037 where: bonds (distance) C4'-P energy: -30.825 bonds (distance) P-C4' energy: -32.739 flat angles C4'-P-C4' energy: -21.623 flat angles P-C4'-P energy: -15.183 tors. eta vs tors. theta energy: -16.338 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: 1, replica: 3 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -563.451185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.451185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.667828 (E_RNA) where: Base-Base interactions energy: -373.440 where: short stacking energy: -175.332 Base-Backbone interact. energy: -0.220 local terms energy: -190.008238 where: bonds (distance) C4'-P energy: -35.700 bonds (distance) P-C4' energy: -30.687 flat angles C4'-P-C4' energy: -43.075 flat angles P-C4'-P energy: -27.680 tors. eta vs tors. theta energy: -52.867 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: 6 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -552.901119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.901119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.930700 (E_RNA) where: Base-Base interactions energy: -384.853 where: short stacking energy: -165.866 Base-Backbone interact. energy: -0.975 local terms energy: -167.102725 where: bonds (distance) C4'-P energy: -27.586 bonds (distance) P-C4' energy: -35.631 flat angles C4'-P-C4' energy: -36.774 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -43.629 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: 3, replica: 9 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -525.434383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.434383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.822756 (E_RNA) where: Base-Base interactions energy: -354.933 where: short stacking energy: -144.858 Base-Backbone interact. energy: 0.350 local terms energy: -171.239336 where: bonds (distance) C4'-P energy: -35.763 bonds (distance) P-C4' energy: -29.626 flat angles C4'-P-C4' energy: -37.962 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -43.097 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: 4, replica: 4 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -529.814167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.814167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.965407 (E_RNA) where: Base-Base interactions energy: -359.051 where: short stacking energy: -154.756 Base-Backbone interact. energy: -1.056 local terms energy: -169.858885 where: bonds (distance) C4'-P energy: -37.092 bonds (distance) P-C4' energy: -34.698 flat angles C4'-P-C4' energy: -35.827 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -45.774 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: 5, replica: 5 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -414.328643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.328643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.466870 (E_RNA) where: Base-Base interactions energy: -258.391 where: short stacking energy: -115.071 Base-Backbone interact. energy: 0.072 local terms energy: -156.147474 where: bonds (distance) C4'-P energy: -30.204 bonds (distance) P-C4' energy: -30.204 flat angles C4'-P-C4' energy: -35.650 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -35.446 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -375.506288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.506288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.537847 (E_RNA) where: Base-Base interactions energy: -228.660 where: short stacking energy: -117.910 Base-Backbone interact. energy: 1.249 local terms energy: -148.126559 where: bonds (distance) C4'-P energy: -28.115 bonds (distance) P-C4' energy: -36.738 flat angles C4'-P-C4' energy: -34.101 flat angles P-C4'-P energy: -16.494 tors. eta vs tors. theta energy: -32.679 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -356.387698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.387698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.884903 (E_RNA) where: Base-Base interactions energy: -217.125 where: short stacking energy: -101.548 Base-Backbone interact. energy: -0.138 local terms energy: -142.622069 where: bonds (distance) C4'-P energy: -34.933 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -28.415 tors. eta vs tors. theta energy: -21.771 Dist. restrs. and SS energy: 3.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -370.565686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.565686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.758249 (E_RNA) where: Base-Base interactions energy: -234.442 where: short stacking energy: -112.680 Base-Backbone interact. energy: -0.171 local terms energy: -136.145833 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -34.909 flat angles C4'-P-C4' energy: -19.127 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -34.884 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -347.572027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.572027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.762157 (E_RNA) where: Base-Base interactions energy: -228.570 where: short stacking energy: -115.745 Base-Backbone interact. energy: -0.178 local terms energy: -119.014842 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -17.072 tors. eta vs tors. theta energy: -22.975 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: 10, replica: 8 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -324.615270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.615270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.287914 (E_RNA) where: Base-Base interactions energy: -200.826 where: short stacking energy: -99.517 Base-Backbone interact. energy: -0.345 local terms energy: -124.117112 where: bonds (distance) C4'-P energy: -21.736 bonds (distance) P-C4' energy: -34.153 flat angles C4'-P-C4' energy: -26.172 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -22.014 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: 1, replica: 3 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -564.888295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.888295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.992405 (E_RNA) where: Base-Base interactions energy: -377.303 where: short stacking energy: -174.638 Base-Backbone interact. energy: -0.663 local terms energy: -187.026367 where: bonds (distance) C4'-P energy: -33.677 bonds (distance) P-C4' energy: -35.471 flat angles C4'-P-C4' energy: -39.694 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -55.057 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: 6 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -548.584910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.584910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.677090 (E_RNA) where: Base-Base interactions energy: -385.179 where: short stacking energy: -152.090 Base-Backbone interact. energy: -0.916 local terms energy: -162.582312 where: bonds (distance) C4'-P energy: -27.840 bonds (distance) P-C4' energy: -38.443 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -26.194 tors. eta vs tors. theta energy: -38.471 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -535.478597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.478597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.478597 (E_RNA) where: Base-Base interactions energy: -367.388 where: short stacking energy: -161.643 Base-Backbone interact. energy: 0.512 local terms energy: -168.602323 where: bonds (distance) C4'-P energy: -30.805 bonds (distance) P-C4' energy: -31.586 flat angles C4'-P-C4' energy: -36.922 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -47.576 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: 4, replica: 4 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -514.014317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.014317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.128433 (E_RNA) where: Base-Base interactions energy: -347.646 where: short stacking energy: -156.108 Base-Backbone interact. energy: 0.104 local terms energy: -166.587022 where: bonds (distance) C4'-P energy: -28.418 bonds (distance) P-C4' energy: -32.005 flat angles C4'-P-C4' energy: -36.040 flat angles P-C4'-P energy: -28.092 tors. eta vs tors. theta energy: -42.033 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -461.231793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.231793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.254411 (E_RNA) where: Base-Base interactions energy: -327.180 where: short stacking energy: -139.626 Base-Backbone interact. energy: -0.164 local terms energy: -133.910984 where: bonds (distance) C4'-P energy: -23.926 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -35.729 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: -31.219 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -377.402983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.402983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.422944 (E_RNA) where: Base-Base interactions energy: -243.782 where: short stacking energy: -109.534 Base-Backbone interact. energy: -0.009 local terms energy: -133.632665 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -33.561 flat angles C4'-P-C4' energy: -27.300 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -22.598 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: 7, replica: 1 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -360.803129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.803129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.933433 (E_RNA) where: Base-Base interactions energy: -226.962 where: short stacking energy: -118.743 Base-Backbone interact. energy: -0.753 local terms energy: -133.218632 where: bonds (distance) C4'-P energy: -29.654 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -14.334 tors. eta vs tors. theta energy: -31.095 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: 8, replica: 10 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -364.263042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.263042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.968896 (E_RNA) where: Base-Base interactions energy: -226.663 where: short stacking energy: -110.396 Base-Backbone interact. energy: 0.506 local terms energy: -138.811612 where: bonds (distance) C4'-P energy: -33.081 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -27.254 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -31.718 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -363.113170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.113170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.825270 (E_RNA) where: Base-Base interactions energy: -244.373 where: short stacking energy: -114.326 Base-Backbone interact. energy: 1.622 local terms energy: -121.074329 where: bonds (distance) C4'-P energy: -29.412 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -15.468 tors. eta vs tors. theta energy: -24.035 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: 10, replica: 8 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -322.228974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.228974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.228974 (E_RNA) where: Base-Base interactions energy: -199.259 where: short stacking energy: -86.910 Base-Backbone interact. energy: -0.485 local terms energy: -122.485306 where: bonds (distance) C4'-P energy: -31.117 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -13.498 tors. eta vs tors. theta energy: -20.635 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: 1, replica: 6 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -566.220879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.220879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.262109 (E_RNA) where: Base-Base interactions energy: -389.961 where: short stacking energy: -163.895 Base-Backbone interact. energy: -0.676 local terms energy: -175.624491 where: bonds (distance) C4'-P energy: -36.888 bonds (distance) P-C4' energy: -35.271 flat angles C4'-P-C4' energy: -38.198 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -40.981 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -555.500306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.500306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.670614 (E_RNA) where: Base-Base interactions energy: -376.374 where: short stacking energy: -167.789 Base-Backbone interact. energy: 0.118 local terms energy: -179.414926 where: bonds (distance) C4'-P energy: -38.014 bonds (distance) P-C4' energy: -32.034 flat angles C4'-P-C4' energy: -40.456 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -48.143 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -542.873924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.873924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.935482 (E_RNA) where: Base-Base interactions energy: -378.678 where: short stacking energy: -165.457 Base-Backbone interact. energy: 0.094 local terms energy: -164.351744 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -30.670 flat angles C4'-P-C4' energy: -38.189 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -46.785 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -520.459247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.459247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.572621 (E_RNA) where: Base-Base interactions energy: -365.604 where: short stacking energy: -164.053 Base-Backbone interact. energy: 0.394 local terms energy: -155.362158 where: bonds (distance) C4'-P energy: -30.342 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -35.430 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -40.157 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -491.487042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.487042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.787384 (E_RNA) where: Base-Base interactions energy: -328.806 where: short stacking energy: -145.281 Base-Backbone interact. energy: -0.694 local terms energy: -162.287687 where: bonds (distance) C4'-P energy: -30.676 bonds (distance) P-C4' energy: -29.388 flat angles C4'-P-C4' energy: -37.315 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -42.963 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -361.602431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.602431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.095256 (E_RNA) where: Base-Base interactions energy: -227.196 where: short stacking energy: -108.002 Base-Backbone interact. energy: -0.984 local terms energy: -133.915706 where: bonds (distance) C4'-P energy: -29.621 bonds (distance) P-C4' energy: -34.314 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -17.698 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -363.574371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.574371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.842797 (E_RNA) where: Base-Base interactions energy: -225.580 where: short stacking energy: -103.219 Base-Backbone interact. energy: -0.674 local terms energy: -137.588427 where: bonds (distance) C4'-P energy: -27.438 bonds (distance) P-C4' energy: -34.680 flat angles C4'-P-C4' energy: -29.378 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -27.025 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -368.847053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.847053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.994552 (E_RNA) where: Base-Base interactions energy: -238.360 where: short stacking energy: -119.702 Base-Backbone interact. energy: -0.254 local terms energy: -130.380299 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -13.690 tors. eta vs tors. theta energy: -33.749 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: 9, replica: 7 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -332.621842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.621842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.651763 (E_RNA) where: Base-Base interactions energy: -208.410 where: short stacking energy: -94.422 Base-Backbone interact. energy: -0.428 local terms energy: -123.813212 where: bonds (distance) C4'-P energy: -32.558 bonds (distance) P-C4' energy: -27.669 flat angles C4'-P-C4' energy: -26.935 flat angles P-C4'-P energy: -18.429 tors. eta vs tors. theta energy: -18.222 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: 10, replica: 8 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -327.971231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.971231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.240611 (E_RNA) where: Base-Base interactions energy: -200.566 where: short stacking energy: -88.684 Base-Backbone interact. energy: -0.160 local terms energy: -127.515345 where: bonds (distance) C4'-P energy: -26.890 bonds (distance) P-C4' energy: -38.112 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -19.664 tors. eta vs tors. theta energy: -13.875 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: 1, replica: 6 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -557.384801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.384801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.418334 (E_RNA) where: Base-Base interactions energy: -386.270 where: short stacking energy: -161.848 Base-Backbone interact. energy: -0.956 local terms energy: -170.191755 where: bonds (distance) C4'-P energy: -30.322 bonds (distance) P-C4' energy: -34.898 flat angles C4'-P-C4' energy: -37.868 flat angles P-C4'-P energy: -18.736 tors. eta vs tors. theta energy: -48.367 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: 3 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -569.986412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.986412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.091618 (E_RNA) where: Base-Base interactions energy: -381.408 where: short stacking energy: -182.066 Base-Backbone interact. energy: -0.358 local terms energy: -188.326062 where: bonds (distance) C4'-P energy: -34.679 bonds (distance) P-C4' energy: -32.368 flat angles C4'-P-C4' energy: -40.845 flat angles P-C4'-P energy: -27.337 tors. eta vs tors. theta energy: -53.098 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: 323 Temperature: 1.000000 Total energy: -544.598585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.598585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.920915 (E_RNA) where: Base-Base interactions energy: -365.050 where: short stacking energy: -171.631 Base-Backbone interact. energy: -0.442 local terms energy: -179.428857 where: bonds (distance) C4'-P energy: -33.731 bonds (distance) P-C4' energy: -33.946 flat angles C4'-P-C4' energy: -38.673 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -48.836 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: 323 Temperature: 1.050000 Total energy: -505.404503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.404503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.567910 (E_RNA) where: Base-Base interactions energy: -345.071 where: short stacking energy: -152.222 Base-Backbone interact. energy: 0.421 local terms energy: -160.918035 where: bonds (distance) C4'-P energy: -35.322 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -33.551 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -38.599 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: 5, replica: 5 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -516.600114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.600114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.819454 (E_RNA) where: Base-Base interactions energy: -344.182 where: short stacking energy: -154.977 Base-Backbone interact. energy: -0.365 local terms energy: -172.272206 where: bonds (distance) C4'-P energy: -32.600 bonds (distance) P-C4' energy: -33.208 flat angles C4'-P-C4' energy: -34.078 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -49.787 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -396.989841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.989841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.308735 (E_RNA) where: Base-Base interactions energy: -251.830 where: short stacking energy: -110.733 Base-Backbone interact. energy: -0.727 local terms energy: -144.751575 where: bonds (distance) C4'-P energy: -33.784 bonds (distance) P-C4' energy: -29.542 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -25.907 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: 2 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -357.914861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.914861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.137055 (E_RNA) where: Base-Base interactions energy: -219.686 where: short stacking energy: -105.677 Base-Backbone interact. energy: -0.556 local terms energy: -137.895049 where: bonds (distance) C4'-P energy: -26.456 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -28.047 tors. eta vs tors. theta energy: -25.081 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: 8, replica: 1 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -348.865895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.865895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.210069 (E_RNA) where: Base-Base interactions energy: -228.058 where: short stacking energy: -104.764 Base-Backbone interact. energy: -0.464 local terms energy: -120.688848 where: bonds (distance) C4'-P energy: -22.618 bonds (distance) P-C4' energy: -29.834 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -20.919 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -343.765658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.765658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.827314 (E_RNA) where: Base-Base interactions energy: -222.689 where: short stacking energy: -102.104 Base-Backbone interact. energy: 0.125 local terms energy: -121.262618 where: bonds (distance) C4'-P energy: -31.408 bonds (distance) P-C4' energy: -31.833 flat angles C4'-P-C4' energy: -27.215 flat angles P-C4'-P energy: -12.834 tors. eta vs tors. theta energy: -17.973 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: 10, replica: 8 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -334.048992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.048992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.140720 (E_RNA) where: Base-Base interactions energy: -206.203 where: short stacking energy: -97.186 Base-Backbone interact. energy: 0.528 local terms energy: -128.465620 where: bonds (distance) C4'-P energy: -31.147 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: -23.528 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: 1, replica: 3 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -569.011525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.011525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.014585 (E_RNA) where: Base-Base interactions energy: -378.411 where: short stacking energy: -167.807 Base-Backbone interact. energy: -0.678 local terms energy: -189.925137 where: bonds (distance) C4'-P energy: -39.001 bonds (distance) P-C4' energy: -36.577 flat angles C4'-P-C4' energy: -40.099 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -49.394 Dist. restrs. and SS energy: 0.003 (S_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: 324 Temperature: 0.950000 Total energy: -546.015807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.015807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.134781 (E_RNA) where: Base-Base interactions energy: -371.130 where: short stacking energy: -159.220 Base-Backbone interact. energy: 1.194 local terms energy: -176.198958 where: bonds (distance) C4'-P energy: -29.795 bonds (distance) P-C4' energy: -32.407 flat angles C4'-P-C4' energy: -34.831 flat angles P-C4'-P energy: -28.238 tors. eta vs tors. theta energy: -50.928 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -517.019048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.019048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.035384 (E_RNA) where: Base-Base interactions energy: -351.535 where: short stacking energy: -155.461 Base-Backbone interact. energy: -0.057 local terms energy: -165.443117 where: bonds (distance) C4'-P energy: -32.472 bonds (distance) P-C4' energy: -32.591 flat angles C4'-P-C4' energy: -34.474 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: -48.366 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -526.295823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.295823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.454733 (E_RNA) where: Base-Base interactions energy: -356.668 where: short stacking energy: -160.125 Base-Backbone interact. energy: -0.813 local terms energy: -168.973398 where: bonds (distance) C4'-P energy: -33.348 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -35.576 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -48.704 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -506.347180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.347180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.496646 (E_RNA) where: Base-Base interactions energy: -333.997 where: short stacking energy: -148.057 Base-Backbone interact. energy: -0.770 local terms energy: -171.729453 where: bonds (distance) C4'-P energy: -28.248 bonds (distance) P-C4' energy: -36.590 flat angles C4'-P-C4' energy: -36.728 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -47.010 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -369.337264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.337264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.624543 (E_RNA) where: Base-Base interactions energy: -233.934 where: short stacking energy: -99.385 Base-Backbone interact. energy: -0.469 local terms energy: -135.221696 where: bonds (distance) C4'-P energy: -32.417 bonds (distance) P-C4' energy: -31.917 flat angles C4'-P-C4' energy: -33.533 flat angles P-C4'-P energy: -9.539 tors. eta vs tors. theta energy: -27.816 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -363.710399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.710399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.964403 (E_RNA) where: Base-Base interactions energy: -223.299 where: short stacking energy: -107.346 Base-Backbone interact. energy: -0.285 local terms energy: -140.379608 where: bonds (distance) C4'-P energy: -38.646 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -34.350 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -21.361 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: 8, replica: 2 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -352.459874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.459874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.009552 (E_RNA) where: Base-Base interactions energy: -232.164 where: short stacking energy: -101.236 Base-Backbone interact. energy: -0.848 local terms energy: -119.998001 where: bonds (distance) C4'-P energy: -25.504 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -33.594 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -16.712 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: 7 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -336.949694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.949694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.210660 (E_RNA) where: Base-Base interactions energy: -215.971 where: short stacking energy: -91.905 Base-Backbone interact. energy: -1.508 local terms energy: -119.731341 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -28.207 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -16.101 tors. eta vs tors. theta energy: -19.672 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: 10, replica: 8 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -334.629368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.629368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.688651 (E_RNA) where: Base-Base interactions energy: -225.890 where: short stacking energy: -104.968 Base-Backbone interact. energy: 1.628 local terms energy: -110.426787 where: bonds (distance) C4'-P energy: -24.966 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -18.001 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -25.558 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -562.952111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.952111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.178894 (E_RNA) where: Base-Base interactions energy: -381.426 where: short stacking energy: -167.590 Base-Backbone interact. energy: -0.342 local terms energy: -181.411212 where: bonds (distance) C4'-P energy: -30.308 bonds (distance) P-C4' energy: -38.054 flat angles C4'-P-C4' energy: -38.634 flat angles P-C4'-P energy: -25.119 tors. eta vs tors. theta energy: -49.296 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -553.317401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.317401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.382396 (E_RNA) where: Base-Base interactions energy: -391.446 where: short stacking energy: -151.795 Base-Backbone interact. energy: -0.851 local terms energy: -161.085830 where: bonds (distance) C4'-P energy: -32.293 bonds (distance) P-C4' energy: -33.684 flat angles C4'-P-C4' energy: -35.157 flat angles P-C4'-P energy: -14.992 tors. eta vs tors. theta energy: -44.960 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -526.450237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.450237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.998493 (E_RNA) where: Base-Base interactions energy: -360.588 where: short stacking energy: -157.484 Base-Backbone interact. energy: -0.429 local terms energy: -165.981379 where: bonds (distance) C4'-P energy: -31.252 bonds (distance) P-C4' energy: -37.004 flat angles C4'-P-C4' energy: -34.514 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -43.224 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -513.374904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.374904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.636561 (E_RNA) where: Base-Base interactions energy: -353.172 where: short stacking energy: -155.688 Base-Backbone interact. energy: 0.595 local terms energy: -161.059289 where: bonds (distance) C4'-P energy: -34.446 bonds (distance) P-C4' energy: -29.711 flat angles C4'-P-C4' energy: -35.018 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -42.141 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -514.692656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.692656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.828449 (E_RNA) where: Base-Base interactions energy: -357.881 where: short stacking energy: -155.965 Base-Backbone interact. energy: 0.178 local terms energy: -157.125181 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -33.364 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -46.293 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -368.932955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.932955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.107032 (E_RNA) where: Base-Base interactions energy: -222.701 where: short stacking energy: -106.985 Base-Backbone interact. energy: -0.137 local terms energy: -146.268539 where: bonds (distance) C4'-P energy: -30.945 bonds (distance) P-C4' energy: -33.035 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -26.604 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -364.036166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.036166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.254634 (E_RNA) where: Base-Base interactions energy: -236.150 where: short stacking energy: -112.163 Base-Backbone interact. energy: -0.049 local terms energy: -128.054829 where: bonds (distance) C4'-P energy: -27.077 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -22.017 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -352.744702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.744702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.201005 (E_RNA) where: Base-Base interactions energy: -227.465 where: short stacking energy: -110.926 Base-Backbone interact. energy: -0.265 local terms energy: -125.470598 where: bonds (distance) C4'-P energy: -24.568 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -24.637 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: 9, replica: 7 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -361.163735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.163735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.489295 (E_RNA) where: Base-Base interactions energy: -227.987 where: short stacking energy: -115.953 Base-Backbone interact. energy: -0.157 local terms energy: -133.346138 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -33.231 flat angles C4'-P-C4' energy: -24.227 flat angles P-C4'-P energy: -9.516 tors. eta vs tors. theta energy: -37.114 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: 10, replica: 8 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -325.438041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.438041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.527988 (E_RNA) where: Base-Base interactions energy: -206.364 where: short stacking energy: -93.029 Base-Backbone interact. energy: 0.025 local terms energy: -119.188757 where: bonds (distance) C4'-P energy: -29.968 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -20.801 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -20.151 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: 1, replica: 6 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -552.476605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.476605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.567249 (E_RNA) where: Base-Base interactions energy: -377.200 where: short stacking energy: -158.280 Base-Backbone interact. energy: -0.769 local terms energy: -174.597906 where: bonds (distance) C4'-P energy: -32.793 bonds (distance) P-C4' energy: -32.632 flat angles C4'-P-C4' energy: -41.057 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -48.024 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -556.543739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.543739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.658946 (E_RNA) where: Base-Base interactions energy: -368.596 where: short stacking energy: -171.871 Base-Backbone interact. energy: -0.118 local terms energy: -187.945350 where: bonds (distance) C4'-P energy: -37.493 bonds (distance) P-C4' energy: -34.213 flat angles C4'-P-C4' energy: -36.570 flat angles P-C4'-P energy: -29.358 tors. eta vs tors. theta energy: -50.311 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -523.248245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.248245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.359499 (E_RNA) where: Base-Base interactions energy: -343.067 where: short stacking energy: -146.697 Base-Backbone interact. energy: -1.514 local terms energy: -178.778564 where: bonds (distance) C4'-P energy: -37.458 bonds (distance) P-C4' energy: -31.577 flat angles C4'-P-C4' energy: -36.436 flat angles P-C4'-P energy: -29.947 tors. eta vs tors. theta energy: -43.361 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: 4 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -519.625557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.625557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.837024 (E_RNA) where: Base-Base interactions energy: -347.364 where: short stacking energy: -137.242 Base-Backbone interact. energy: 0.069 local terms energy: -172.542313 where: bonds (distance) C4'-P energy: -34.148 bonds (distance) P-C4' energy: -34.555 flat angles C4'-P-C4' energy: -39.347 flat angles P-C4'-P energy: -18.932 tors. eta vs tors. theta energy: -45.561 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -515.795460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.795460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.052066 (E_RNA) where: Base-Base interactions energy: -361.159 where: short stacking energy: -153.689 Base-Backbone interact. energy: -0.227 local terms energy: -154.665701 where: bonds (distance) C4'-P energy: -32.886 bonds (distance) P-C4' energy: -35.583 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -6.492 tors. eta vs tors. theta energy: -48.781 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -376.798947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.798947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.873856 (E_RNA) where: Base-Base interactions energy: -231.867 where: short stacking energy: -105.728 Base-Backbone interact. energy: -0.129 local terms energy: -144.877475 where: bonds (distance) C4'-P energy: -33.718 bonds (distance) P-C4' energy: -35.457 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -21.878 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: 7, replica: 10 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -370.784326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.784326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.187052 (E_RNA) where: Base-Base interactions energy: -231.122 where: short stacking energy: -102.430 Base-Backbone interact. energy: -0.675 local terms energy: -139.390904 where: bonds (distance) C4'-P energy: -29.068 bonds (distance) P-C4' energy: -33.983 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -25.335 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -349.068026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.068026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.534200 (E_RNA) where: Base-Base interactions energy: -224.572 where: short stacking energy: -98.457 Base-Backbone interact. energy: -0.459 local terms energy: -124.503822 where: bonds (distance) C4'-P energy: -33.089 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -26.446 flat angles P-C4'-P energy: -16.996 tors. eta vs tors. theta energy: -19.152 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: 9, replica: 7 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -348.899811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.899811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.179296 (E_RNA) where: Base-Base interactions energy: -208.230 where: short stacking energy: -91.873 Base-Backbone interact. energy: -1.557 local terms energy: -139.391912 where: bonds (distance) C4'-P energy: -36.490 bonds (distance) P-C4' energy: -35.073 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -15.246 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -309.804811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.804811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.248444 (E_RNA) where: Base-Base interactions energy: -199.203 where: short stacking energy: -88.196 Base-Backbone interact. energy: 2.982 local terms energy: -114.027198 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -28.608 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -13.185 tors. eta vs tors. theta energy: -17.178 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: 1, replica: 6 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -561.855342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.855342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.924684 (E_RNA) where: Base-Base interactions energy: -384.139 where: short stacking energy: -162.306 Base-Backbone interact. energy: -1.022 local terms energy: -176.763294 where: bonds (distance) C4'-P energy: -33.969 bonds (distance) P-C4' energy: -36.855 flat angles C4'-P-C4' energy: -36.522 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -45.759 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: 3 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -562.679871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.679871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.712602 (E_RNA) where: Base-Base interactions energy: -382.275 where: short stacking energy: -183.020 Base-Backbone interact. energy: -0.080 local terms energy: -180.357976 where: bonds (distance) C4'-P energy: -30.455 bonds (distance) P-C4' energy: -35.734 flat angles C4'-P-C4' energy: -37.080 flat angles P-C4'-P energy: -26.992 tors. eta vs tors. theta energy: -50.096 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -533.034708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.034708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.040916 (E_RNA) where: Base-Base interactions energy: -361.090 where: short stacking energy: -161.735 Base-Backbone interact. energy: -0.437 local terms energy: -171.513435 where: bonds (distance) C4'-P energy: -34.272 bonds (distance) P-C4' energy: -34.898 flat angles C4'-P-C4' energy: -34.024 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -48.231 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -525.385371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.385371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.386465 (E_RNA) where: Base-Base interactions energy: -361.305 where: short stacking energy: -165.554 Base-Backbone interact. energy: -0.012 local terms energy: -164.068787 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -34.140 flat angles C4'-P-C4' energy: -33.979 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -45.817 Dist. restrs. and SS energy: 0.001 (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: 4 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -517.088825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.088825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.479036 (E_RNA) where: Base-Base interactions energy: -360.636 where: short stacking energy: -157.561 Base-Backbone interact. energy: -1.150 local terms energy: -155.693378 where: bonds (distance) C4'-P energy: -33.619 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -33.529 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -44.070 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -398.136870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.136870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.230718 (E_RNA) where: Base-Base interactions energy: -242.579 where: short stacking energy: -125.797 Base-Backbone interact. energy: -0.155 local terms energy: -155.497079 where: bonds (distance) C4'-P energy: -32.287 bonds (distance) P-C4' energy: -38.328 flat angles C4'-P-C4' energy: -35.423 flat angles P-C4'-P energy: -18.090 tors. eta vs tors. theta energy: -31.370 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: 7, replica: 10 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -368.374275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.374275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.418443 (E_RNA) where: Base-Base interactions energy: -226.782 where: short stacking energy: -103.535 Base-Backbone interact. energy: -0.228 local terms energy: -141.409069 where: bonds (distance) C4'-P energy: -30.115 bonds (distance) P-C4' energy: -35.612 flat angles C4'-P-C4' energy: -35.444 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -21.948 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -362.519308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.519308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.783810 (E_RNA) where: Base-Base interactions energy: -223.055 where: short stacking energy: -105.774 Base-Backbone interact. energy: 0.234 local terms energy: -139.962869 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -36.603 flat angles C4'-P-C4' energy: -35.167 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -22.987 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -329.517650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.517650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.654443 (E_RNA) where: Base-Base interactions energy: -209.645 where: short stacking energy: -96.126 Base-Backbone interact. energy: -0.099 local terms energy: -119.910250 where: bonds (distance) C4'-P energy: -28.241 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -13.970 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: 10, replica: 8 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -330.739990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.739990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.223410 (E_RNA) where: Base-Base interactions energy: -208.889 where: short stacking energy: -88.951 Base-Backbone interact. energy: -0.353 local terms energy: -121.980967 where: bonds (distance) C4'-P energy: -30.554 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -24.012 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -20.639 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: 1, replica: 3 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -574.340180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.340180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.401854 (E_RNA) where: Base-Base interactions energy: -390.722 where: short stacking energy: -172.075 Base-Backbone interact. energy: -0.638 local terms energy: -183.042533 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -37.620 flat angles C4'-P-C4' energy: -41.660 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -50.377 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: 6 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -552.153406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.153406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.203738 (E_RNA) where: Base-Base interactions energy: -387.558 where: short stacking energy: -162.750 Base-Backbone interact. energy: -0.594 local terms energy: -164.052377 where: bonds (distance) C4'-P energy: -28.016 bonds (distance) P-C4' energy: -34.323 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -45.135 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -520.129417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.129417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.155188 (E_RNA) where: Base-Base interactions energy: -346.736 where: short stacking energy: -156.211 Base-Backbone interact. energy: -0.073 local terms energy: -173.345931 where: bonds (distance) C4'-P energy: -33.254 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -35.548 flat angles P-C4'-P energy: -27.148 tors. eta vs tors. theta energy: -49.777 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -501.700239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.700239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.945716 (E_RNA) where: Base-Base interactions energy: -340.515 where: short stacking energy: -143.644 Base-Backbone interact. energy: -0.778 local terms energy: -160.651905 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -33.485 flat angles C4'-P-C4' energy: -36.674 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -40.348 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: 4 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -504.648850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.648850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.850094 (E_RNA) where: Base-Base interactions energy: -339.897 where: short stacking energy: -140.609 Base-Backbone interact. energy: -0.005 local terms energy: -164.948968 where: bonds (distance) C4'-P energy: -35.544 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -36.312 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -43.060 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -366.035236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.035236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.167717 (E_RNA) where: Base-Base interactions energy: -233.091 where: short stacking energy: -119.389 Base-Backbone interact. energy: -0.233 local terms energy: -132.844150 where: bonds (distance) C4'-P energy: -16.692 bonds (distance) P-C4' energy: -33.345 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -29.714 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -356.305736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.305736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.397600 (E_RNA) where: Base-Base interactions energy: -217.171 where: short stacking energy: -97.459 Base-Backbone interact. energy: -0.472 local terms energy: -138.753939 where: bonds (distance) C4'-P energy: -35.116 bonds (distance) P-C4' energy: -33.809 flat angles C4'-P-C4' energy: -24.729 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -23.160 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: 8, replica: 10 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -341.809109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.809109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.003625 (E_RNA) where: Base-Base interactions energy: -212.070 where: short stacking energy: -97.956 Base-Backbone interact. energy: -1.614 local terms energy: -128.319093 where: bonds (distance) C4'-P energy: -35.874 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -24.610 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -22.148 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: 9, replica: 8 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -351.719553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.719553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.433659 (E_RNA) where: Base-Base interactions energy: -212.236 where: short stacking energy: -109.156 Base-Backbone interact. energy: -0.462 local terms energy: -139.736513 where: bonds (distance) C4'-P energy: -29.925 bonds (distance) P-C4' energy: -34.894 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -24.151 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -327.169974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.169974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.308831 (E_RNA) where: Base-Base interactions energy: -210.303 where: short stacking energy: -87.534 Base-Backbone interact. energy: -0.428 local terms energy: -117.577734 where: bonds (distance) C4'-P energy: -33.252 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -26.962 flat angles P-C4'-P energy: -15.154 tors. eta vs tors. theta energy: -15.143 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: 3 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -557.750059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.750059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.811757 (E_RNA) where: Base-Base interactions energy: -374.118 where: short stacking energy: -176.678 Base-Backbone interact. energy: -0.333 local terms energy: -183.360857 where: bonds (distance) C4'-P energy: -28.348 bonds (distance) P-C4' energy: -36.762 flat angles C4'-P-C4' energy: -39.635 flat angles P-C4'-P energy: -27.003 tors. eta vs tors. theta energy: -51.613 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: 6 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -556.759892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.759892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.873140 (E_RNA) where: Base-Base interactions energy: -378.221 where: short stacking energy: -152.059 Base-Backbone interact. energy: -1.463 local terms energy: -177.189478 where: bonds (distance) C4'-P energy: -36.281 bonds (distance) P-C4' energy: -34.777 flat angles C4'-P-C4' energy: -38.984 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -43.063 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -515.731695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.731695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.894718 (E_RNA) where: Base-Base interactions energy: -349.239 where: short stacking energy: -159.967 Base-Backbone interact. energy: 0.683 local terms energy: -167.338766 where: bonds (distance) C4'-P energy: -29.767 bonds (distance) P-C4' energy: -29.365 flat angles C4'-P-C4' energy: -42.333 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -42.995 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: 9 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -522.592345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.592345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.742294 (E_RNA) where: Base-Base interactions energy: -352.671 where: short stacking energy: -146.856 Base-Backbone interact. energy: -0.250 local terms energy: -169.821167 where: bonds (distance) C4'-P energy: -34.349 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -39.888 flat angles P-C4'-P energy: -27.401 tors. eta vs tors. theta energy: -38.428 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: 4 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -508.278354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.278354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.643399 (E_RNA) where: Base-Base interactions energy: -352.454 where: short stacking energy: -151.873 Base-Backbone interact. energy: -0.233 local terms energy: -155.955936 where: bonds (distance) C4'-P energy: -27.300 bonds (distance) P-C4' energy: -30.593 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -44.285 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -380.573534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.573534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.635352 (E_RNA) where: Base-Base interactions energy: -249.220 where: short stacking energy: -125.932 Base-Backbone interact. energy: -0.095 local terms energy: -131.320945 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -30.170 flat angles C4'-P-C4' energy: -25.733 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -29.935 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: 7, replica: 7 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -369.348451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.348451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.405590 (E_RNA) where: Base-Base interactions energy: -230.029 where: short stacking energy: -103.348 Base-Backbone interact. energy: 3.051 local terms energy: -142.427306 where: bonds (distance) C4'-P energy: -28.943 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -34.031 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -24.745 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -344.752406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.752406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.806507 (E_RNA) where: Base-Base interactions energy: -236.276 where: short stacking energy: -111.854 Base-Backbone interact. energy: 0.260 local terms energy: -109.790528 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -12.421 tors. eta vs tors. theta energy: -17.112 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: 9, replica: 10 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -323.510164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.510164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.397729 (E_RNA) where: Base-Base interactions energy: -194.882 where: short stacking energy: -88.825 Base-Backbone interact. energy: -0.529 local terms energy: -128.986777 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -28.727 flat angles C4'-P-C4' energy: -34.327 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -19.110 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: 10, replica: 2 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -326.850649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.850649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.596305 (E_RNA) where: Base-Base interactions energy: -204.961 where: short stacking energy: -89.068 Base-Backbone interact. energy: 0.573 local terms energy: -123.208902 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -31.683 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -12.585 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -572.351170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.351170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.351170 (E_RNA) where: Base-Base interactions energy: -402.124 where: short stacking energy: -168.145 Base-Backbone interact. energy: 0.138 local terms energy: -170.365477 where: bonds (distance) C4'-P energy: -41.031 bonds (distance) P-C4' energy: -20.811 flat angles C4'-P-C4' energy: -35.996 flat angles P-C4'-P energy: -25.878 tors. eta vs tors. theta energy: -46.651 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: 3 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -566.917689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.917689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.917689 (E_RNA) where: Base-Base interactions energy: -384.392 where: short stacking energy: -168.474 Base-Backbone interact. energy: -0.851 local terms energy: -181.675378 where: bonds (distance) C4'-P energy: -34.312 bonds (distance) P-C4' energy: -35.484 flat angles C4'-P-C4' energy: -34.045 flat angles P-C4'-P energy: -29.507 tors. eta vs tors. theta energy: -48.328 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -525.239903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.239903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.598488 (E_RNA) where: Base-Base interactions energy: -353.707 where: short stacking energy: -151.721 Base-Backbone interact. energy: -0.324 local terms energy: -171.567379 where: bonds (distance) C4'-P energy: -34.588 bonds (distance) P-C4' energy: -32.155 flat angles C4'-P-C4' energy: -34.798 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: -45.086 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -516.378937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.378937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.448901 (E_RNA) where: Base-Base interactions energy: -355.548 where: short stacking energy: -151.785 Base-Backbone interact. energy: 0.155 local terms energy: -161.055692 where: bonds (distance) C4'-P energy: -30.992 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -26.393 tors. eta vs tors. theta energy: -45.538 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: 5, replica: 4 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -518.731735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.731735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.842800 (E_RNA) where: Base-Base interactions energy: -354.196 where: short stacking energy: -149.640 Base-Backbone interact. energy: -0.208 local terms energy: -164.439250 where: bonds (distance) C4'-P energy: -26.754 bonds (distance) P-C4' energy: -34.149 flat angles C4'-P-C4' energy: -38.191 flat angles P-C4'-P energy: -26.566 tors. eta vs tors. theta energy: -38.779 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: 1 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -377.960374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.960374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.083902 (E_RNA) where: Base-Base interactions energy: -246.601 where: short stacking energy: -117.193 Base-Backbone interact. energy: -0.008 local terms energy: -131.475563 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -24.876 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -31.050 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -386.422637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.422637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.446783 (E_RNA) where: Base-Base interactions energy: -238.693 where: short stacking energy: -119.769 Base-Backbone interact. energy: -0.121 local terms energy: -147.632320 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -30.282 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -26.360 tors. eta vs tors. theta energy: -34.161 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -378.064187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.064187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.619746 (E_RNA) where: Base-Base interactions energy: -235.852 where: short stacking energy: -115.629 Base-Backbone interact. energy: -0.319 local terms energy: -143.448955 where: bonds (distance) C4'-P energy: -28.560 bonds (distance) P-C4' energy: -31.482 flat angles C4'-P-C4' energy: -33.871 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -27.679 Dist. restrs. and SS energy: 1.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -357.521815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.521815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.145576 (E_RNA) where: Base-Base interactions energy: -229.637 where: short stacking energy: -100.150 Base-Backbone interact. energy: -0.619 local terms energy: -128.889215 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -21.206 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: 10, replica: 10 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -336.239760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.239760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.365390 (E_RNA) where: Base-Base interactions energy: -217.392 where: short stacking energy: -98.884 Base-Backbone interact. energy: 0.409 local terms energy: -119.382215 where: bonds (distance) C4'-P energy: -37.053 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -9.010 tors. eta vs tors. theta energy: -18.006 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: 1, replica: 6 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -558.701615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.701615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.872583 (E_RNA) where: Base-Base interactions energy: -386.743 where: short stacking energy: -164.574 Base-Backbone interact. energy: -0.492 local terms energy: -171.637466 where: bonds (distance) C4'-P energy: -27.019 bonds (distance) P-C4' energy: -41.239 flat angles C4'-P-C4' energy: -38.812 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -41.955 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -548.277216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.277216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.393218 (E_RNA) where: Base-Base interactions energy: -369.642 where: short stacking energy: -166.380 Base-Backbone interact. energy: -0.138 local terms energy: -178.613958 where: bonds (distance) C4'-P energy: -35.475 bonds (distance) P-C4' energy: -34.815 flat angles C4'-P-C4' energy: -38.059 flat angles P-C4'-P energy: -27.529 tors. eta vs tors. theta energy: -42.736 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -550.117658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.117658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.459895 (E_RNA) where: Base-Base interactions energy: -381.461 where: short stacking energy: -165.506 Base-Backbone interact. energy: -0.439 local terms energy: -168.559376 where: bonds (distance) C4'-P energy: -33.160 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -35.426 flat angles P-C4'-P energy: -18.633 tors. eta vs tors. theta energy: -51.899 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -506.339817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.339817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.505568 (E_RNA) where: Base-Base interactions energy: -328.214 where: short stacking energy: -148.303 Base-Backbone interact. energy: -0.920 local terms energy: -177.371394 where: bonds (distance) C4'-P energy: -33.074 bonds (distance) P-C4' energy: -32.529 flat angles C4'-P-C4' energy: -37.316 flat angles P-C4'-P energy: -26.617 tors. eta vs tors. theta energy: -47.835 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -484.830829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.830829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.879507 (E_RNA) where: Base-Base interactions energy: -323.159 where: short stacking energy: -143.219 Base-Backbone interact. energy: -0.675 local terms energy: -161.045634 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -39.352 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -48.380 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: 6, replica: 1 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -388.786409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.786409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.990542 (E_RNA) where: Base-Base interactions energy: -248.642 where: short stacking energy: -113.666 Base-Backbone interact. energy: -0.143 local terms energy: -140.205170 where: bonds (distance) C4'-P energy: -28.699 bonds (distance) P-C4' energy: -32.606 flat angles C4'-P-C4' energy: -34.653 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -23.540 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: 7, replica: 8 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -345.870641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.870641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.434558 (E_RNA) where: Base-Base interactions energy: -220.288 where: short stacking energy: -101.764 Base-Backbone interact. energy: -0.470 local terms energy: -125.675969 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -31.935 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -17.887 tors. eta vs tors. theta energy: -16.172 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: 7 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -349.497005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.497005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.691775 (E_RNA) where: Base-Base interactions energy: -216.208 where: short stacking energy: -101.692 Base-Backbone interact. energy: 0.513 local terms energy: -133.996802 where: bonds (distance) C4'-P energy: -28.386 bonds (distance) P-C4' energy: -36.231 flat angles C4'-P-C4' energy: -23.085 flat angles P-C4'-P energy: -26.429 tors. eta vs tors. theta energy: -19.866 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: 9, replica: 2 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -351.651656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.651656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.040118 (E_RNA) where: Base-Base interactions energy: -210.637 where: short stacking energy: -97.049 Base-Backbone interact. energy: -0.199 local terms energy: -141.204627 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -36.182 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -23.084 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: 10, replica: 10 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -297.046936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.046936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.124089 (E_RNA) where: Base-Base interactions energy: -182.185 where: short stacking energy: -83.142 Base-Backbone interact. energy: -0.110 local terms energy: -115.829708 where: bonds (distance) C4'-P energy: -29.915 bonds (distance) P-C4' energy: -34.056 flat angles C4'-P-C4' energy: -22.728 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -11.689 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -562.027475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.027475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.077298 (E_RNA) where: Base-Base interactions energy: -399.575 where: short stacking energy: -170.029 Base-Backbone interact. energy: 1.182 local terms energy: -163.684328 where: bonds (distance) C4'-P energy: -29.571 bonds (distance) P-C4' energy: -33.844 flat angles C4'-P-C4' energy: -35.845 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -44.621 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: 5 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -549.725963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.725963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.851428 (E_RNA) where: Base-Base interactions energy: -379.944 where: short stacking energy: -174.849 Base-Backbone interact. energy: -0.902 local terms energy: -169.005574 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -38.158 flat angles C4'-P-C4' energy: -34.754 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -46.340 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -516.091886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.091886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.128623 (E_RNA) where: Base-Base interactions energy: -347.965 where: short stacking energy: -161.576 Base-Backbone interact. energy: 0.182 local terms energy: -168.345930 where: bonds (distance) C4'-P energy: -33.690 bonds (distance) P-C4' energy: -30.641 flat angles C4'-P-C4' energy: -40.291 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: -44.112 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -524.821889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.821889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.901851 (E_RNA) where: Base-Base interactions energy: -364.000 where: short stacking energy: -160.948 Base-Backbone interact. energy: -0.208 local terms energy: -160.693873 where: bonds (distance) C4'-P energy: -33.261 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -37.438 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -44.931 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: 5, replica: 4 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -484.424247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.424247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.874795 (E_RNA) where: Base-Base interactions energy: -330.526 where: short stacking energy: -136.819 Base-Backbone interact. energy: -0.546 local terms energy: -153.802373 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -35.167 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -41.078 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -399.298816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.298816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.376116 (E_RNA) where: Base-Base interactions energy: -241.677 where: short stacking energy: -115.962 Base-Backbone interact. energy: -0.597 local terms energy: -157.101984 where: bonds (distance) C4'-P energy: -33.653 bonds (distance) P-C4' energy: -37.740 flat angles C4'-P-C4' energy: -35.311 flat angles P-C4'-P energy: -16.475 tors. eta vs tors. theta energy: -33.922 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: 7, replica: 7 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -368.835779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.835779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.244360 (E_RNA) where: Base-Base interactions energy: -237.825 where: short stacking energy: -104.183 Base-Backbone interact. energy: 0.074 local terms energy: -131.493343 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -33.041 flat angles C4'-P-C4' energy: -33.609 flat angles P-C4'-P energy: -15.154 tors. eta vs tors. theta energy: -27.835 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: 8, replica: 8 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -343.752837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.752837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.155749 (E_RNA) where: Base-Base interactions energy: -211.920 where: short stacking energy: -88.724 Base-Backbone interact. energy: 0.420 local terms energy: -132.655958 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -37.280 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -20.561 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -353.010625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.010625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.263043 (E_RNA) where: Base-Base interactions energy: -229.782 where: short stacking energy: -102.784 Base-Backbone interact. energy: -0.205 local terms energy: -123.275109 where: bonds (distance) C4'-P energy: -27.768 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -25.751 flat angles P-C4'-P energy: -12.064 tors. eta vs tors. theta energy: -30.603 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: 10, replica: 2 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -326.454985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.454985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.533089 (E_RNA) where: Base-Base interactions energy: -205.882 where: short stacking energy: -85.086 Base-Backbone interact. energy: -0.380 local terms energy: -120.270568 where: bonds (distance) C4'-P energy: -26.829 bonds (distance) P-C4' energy: -29.650 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -10.947 tors. eta vs tors. theta energy: -21.798 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -556.203344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.203344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.371139 (E_RNA) where: Base-Base interactions energy: -395.277 where: short stacking energy: -158.960 Base-Backbone interact. energy: -1.176 local terms energy: -159.917438 where: bonds (distance) C4'-P energy: -31.192 bonds (distance) P-C4' energy: -31.923 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -43.428 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: 333 Temperature: 0.950000 Total energy: -558.414883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.414883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.765200 (E_RNA) where: Base-Base interactions energy: -368.683 where: short stacking energy: -163.432 Base-Backbone interact. energy: -0.012 local terms energy: -190.070887 where: bonds (distance) C4'-P energy: -37.920 bonds (distance) P-C4' energy: -38.318 flat angles C4'-P-C4' energy: -34.805 flat angles P-C4'-P energy: -28.488 tors. eta vs tors. theta energy: -50.540 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: 3, replica: 9 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -516.876647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.876647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.888552 (E_RNA) where: Base-Base interactions energy: -346.572 where: short stacking energy: -149.925 Base-Backbone interact. energy: -0.145 local terms energy: -170.171159 where: bonds (distance) C4'-P energy: -31.085 bonds (distance) P-C4' energy: -33.470 flat angles C4'-P-C4' energy: -35.814 flat angles P-C4'-P energy: -25.511 tors. eta vs tors. theta energy: -44.290 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -532.428544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.428544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.630456 (E_RNA) where: Base-Base interactions energy: -354.452 where: short stacking energy: -162.467 Base-Backbone interact. energy: -0.053 local terms energy: -178.125075 where: bonds (distance) C4'-P energy: -35.043 bonds (distance) P-C4' energy: -35.672 flat angles C4'-P-C4' energy: -37.138 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -47.487 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -505.725797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.725797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.294312 (E_RNA) where: Base-Base interactions energy: -347.241 where: short stacking energy: -152.342 Base-Backbone interact. energy: -0.105 local terms energy: -158.948059 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -32.730 flat angles C4'-P-C4' energy: -34.362 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -47.348 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: 7 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -381.992033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.992033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.434200 (E_RNA) where: Base-Base interactions energy: -242.966 where: short stacking energy: -124.935 Base-Backbone interact. energy: 0.523 local terms energy: -139.991975 where: bonds (distance) C4'-P energy: -32.548 bonds (distance) P-C4' energy: -19.564 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -29.333 tors. eta vs tors. theta energy: -28.446 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -366.610922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.610922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.060695 (E_RNA) where: Base-Base interactions energy: -237.382 where: short stacking energy: -123.433 Base-Backbone interact. energy: -0.080 local terms energy: -129.599135 where: bonds (distance) C4'-P energy: -20.957 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -39.345 flat angles P-C4'-P energy: -15.651 tors. eta vs tors. theta energy: -27.183 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -350.959790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.959790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.981285 (E_RNA) where: Base-Base interactions energy: -233.673 where: short stacking energy: -107.960 Base-Backbone interact. energy: 1.434 local terms energy: -118.742148 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -24.446 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -16.579 tors. eta vs tors. theta energy: -27.770 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -339.942344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.942344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.149998 (E_RNA) where: Base-Base interactions energy: -230.911 where: short stacking energy: -109.949 Base-Backbone interact. energy: 0.739 local terms energy: -109.977785 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -13.700 flat angles C4'-P-C4' energy: -34.446 flat angles P-C4'-P energy: -11.130 tors. eta vs tors. theta energy: -25.067 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: 10, replica: 2 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -334.943687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.943687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.289725 (E_RNA) where: Base-Base interactions energy: -203.291 where: short stacking energy: -88.383 Base-Backbone interact. energy: 0.345 local terms energy: -132.343480 where: bonds (distance) C4'-P energy: -28.274 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -23.687 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -562.003115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.003115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.308072 (E_RNA) where: Base-Base interactions energy: -373.396 where: short stacking energy: -162.596 Base-Backbone interact. energy: -0.011 local terms energy: -188.900699 where: bonds (distance) C4'-P energy: -37.488 bonds (distance) P-C4' energy: -35.916 flat angles C4'-P-C4' energy: -40.473 flat angles P-C4'-P energy: -28.140 tors. eta vs tors. theta energy: -46.885 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -555.912220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.912220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.069022 (E_RNA) where: Base-Base interactions energy: -382.239 where: short stacking energy: -156.847 Base-Backbone interact. energy: -0.807 local terms energy: -173.023200 where: bonds (distance) C4'-P energy: -29.342 bonds (distance) P-C4' energy: -35.747 flat angles C4'-P-C4' energy: -39.698 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -44.119 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: 9 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -505.819961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.819961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.994992 (E_RNA) where: Base-Base interactions energy: -338.811 where: short stacking energy: -140.239 Base-Backbone interact. energy: 1.360 local terms energy: -168.544301 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -35.668 flat angles C4'-P-C4' energy: -36.405 flat angles P-C4'-P energy: -28.070 tors. eta vs tors. theta energy: -41.855 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -533.370096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.370096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.666186 (E_RNA) where: Base-Base interactions energy: -366.075 where: short stacking energy: -162.421 Base-Backbone interact. energy: 0.114 local terms energy: -167.705494 where: bonds (distance) C4'-P energy: -36.895 bonds (distance) P-C4' energy: -33.266 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -26.531 tors. eta vs tors. theta energy: -41.962 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -515.428445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.428445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.243320 (E_RNA) where: Base-Base interactions energy: -355.753 where: short stacking energy: -149.381 Base-Backbone interact. energy: -0.125 local terms energy: -160.365528 where: bonds (distance) C4'-P energy: -38.825 bonds (distance) P-C4' energy: -31.521 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -34.361 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: 6, replica: 7 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -397.897141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.897141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.923618 (E_RNA) where: Base-Base interactions energy: -262.884 where: short stacking energy: -115.017 Base-Backbone interact. energy: -0.862 local terms energy: -134.178028 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -30.710 flat angles C4'-P-C4' energy: -33.778 flat angles P-C4'-P energy: -19.689 tors. eta vs tors. theta energy: -27.076 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -360.256442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.256442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.566057 (E_RNA) where: Base-Base interactions energy: -228.226 where: short stacking energy: -110.277 Base-Backbone interact. energy: 1.954 local terms energy: -134.294377 where: bonds (distance) C4'-P energy: -30.974 bonds (distance) P-C4' energy: -34.923 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -24.058 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: 1 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -352.247615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.247615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.573806 (E_RNA) where: Base-Base interactions energy: -214.126 where: short stacking energy: -97.622 Base-Backbone interact. energy: -1.088 local terms energy: -137.359740 where: bonds (distance) C4'-P energy: -28.403 bonds (distance) P-C4' energy: -37.634 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -19.648 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -339.356877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.356877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.754282 (E_RNA) where: Base-Base interactions energy: -223.019 where: short stacking energy: -102.513 Base-Backbone interact. energy: 0.283 local terms energy: -117.017974 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -23.325 flat angles P-C4'-P energy: -15.413 tors. eta vs tors. theta energy: -23.873 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: 10, replica: 8 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -335.747980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.747980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.857897 (E_RNA) where: Base-Base interactions energy: -208.389 where: short stacking energy: -90.607 Base-Backbone interact. energy: -1.278 local terms energy: -126.190743 where: bonds (distance) C4'-P energy: -27.611 bonds (distance) P-C4' energy: -30.154 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -15.751 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: 1, replica: 5 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -556.760165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.760165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.997552 (E_RNA) where: Base-Base interactions energy: -375.060 where: short stacking energy: -166.116 Base-Backbone interact. energy: 0.126 local terms energy: -182.063247 where: bonds (distance) C4'-P energy: -32.710 bonds (distance) P-C4' energy: -37.295 flat angles C4'-P-C4' energy: -41.388 flat angles P-C4'-P energy: -27.908 tors. eta vs tors. theta energy: -42.762 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -551.017217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.017217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.133185 (E_RNA) where: Base-Base interactions energy: -383.077 where: short stacking energy: -157.601 Base-Backbone interact. energy: -1.006 local terms energy: -167.049901 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -36.045 flat angles C4'-P-C4' energy: -33.673 flat angles P-C4'-P energy: -27.730 tors. eta vs tors. theta energy: -43.062 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -505.079486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.079486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.153057 (E_RNA) where: Base-Base interactions energy: -340.535 where: short stacking energy: -153.672 Base-Backbone interact. energy: -0.291 local terms energy: -164.326595 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -37.149 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -45.039 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -533.316076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.316076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.439825 (E_RNA) where: Base-Base interactions energy: -355.343 where: short stacking energy: -163.574 Base-Backbone interact. energy: -1.109 local terms energy: -176.987824 where: bonds (distance) C4'-P energy: -30.430 bonds (distance) P-C4' energy: -34.727 flat angles C4'-P-C4' energy: -37.587 flat angles P-C4'-P energy: -27.400 tors. eta vs tors. theta energy: -46.845 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -519.534367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.534367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.693917 (E_RNA) where: Base-Base interactions energy: -359.482 where: short stacking energy: -153.704 Base-Backbone interact. energy: 0.432 local terms energy: -160.643852 where: bonds (distance) C4'-P energy: -32.028 bonds (distance) P-C4' energy: -29.747 flat angles C4'-P-C4' energy: -37.784 flat angles P-C4'-P energy: -13.045 tors. eta vs tors. theta energy: -48.041 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -376.873275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.873275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.518029 (E_RNA) where: Base-Base interactions energy: -229.391 where: short stacking energy: -106.036 Base-Backbone interact. energy: -0.306 local terms energy: -147.820657 where: bonds (distance) C4'-P energy: -29.581 bonds (distance) P-C4' energy: -31.365 flat angles C4'-P-C4' energy: -37.803 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -25.245 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -368.348180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.348180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.902518 (E_RNA) where: Base-Base interactions energy: -226.697 where: short stacking energy: -107.343 Base-Backbone interact. energy: 0.449 local terms energy: -142.654486 where: bonds (distance) C4'-P energy: -29.563 bonds (distance) P-C4' energy: -29.200 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -30.826 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -359.983482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.983482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.053532 (E_RNA) where: Base-Base interactions energy: -243.196 where: short stacking energy: -108.083 Base-Backbone interact. energy: 0.018 local terms energy: -121.875508 where: bonds (distance) C4'-P energy: -25.020 bonds (distance) P-C4' energy: -32.220 flat angles C4'-P-C4' energy: -21.387 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -23.001 Dist. restrs. and SS energy: 5.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -327.008119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.008119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.176648 (E_RNA) where: Base-Base interactions energy: -201.867 where: short stacking energy: -98.861 Base-Backbone interact. energy: -0.481 local terms energy: -124.829009 where: bonds (distance) C4'-P energy: -31.634 bonds (distance) P-C4' energy: -28.302 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -7.448 tors. eta vs tors. theta energy: -26.787 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: 10, replica: 8 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -343.638283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.638283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.916206 (E_RNA) where: Base-Base interactions energy: -224.554 where: short stacking energy: -96.227 Base-Backbone interact. energy: -0.177 local terms energy: -119.185833 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -18.709 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -21.823 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: 1, replica: 6 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -561.478224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.478224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.567476 (E_RNA) where: Base-Base interactions energy: -379.503 where: short stacking energy: -156.548 Base-Backbone interact. energy: 0.028 local terms energy: -182.091932 where: bonds (distance) C4'-P energy: -36.664 bonds (distance) P-C4' energy: -38.738 flat angles C4'-P-C4' energy: -38.415 flat angles P-C4'-P energy: -26.858 tors. eta vs tors. theta energy: -41.416 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -551.004522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.004522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.110783 (E_RNA) where: Base-Base interactions energy: -367.736 where: short stacking energy: -163.650 Base-Backbone interact. energy: -0.448 local terms energy: -182.927463 where: bonds (distance) C4'-P energy: -32.732 bonds (distance) P-C4' energy: -38.941 flat angles C4'-P-C4' energy: -38.996 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -50.020 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -541.238462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.238462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.549122 (E_RNA) where: Base-Base interactions energy: -356.373 where: short stacking energy: -167.359 Base-Backbone interact. energy: -0.124 local terms energy: -185.052331 where: bonds (distance) C4'-P energy: -33.072 bonds (distance) P-C4' energy: -38.189 flat angles C4'-P-C4' energy: -40.213 flat angles P-C4'-P energy: -25.318 tors. eta vs tors. theta energy: -48.260 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -519.328030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.328030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.406763 (E_RNA) where: Base-Base interactions energy: -362.876 where: short stacking energy: -155.787 Base-Backbone interact. energy: -0.162 local terms energy: -156.369176 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -28.687 flat angles C4'-P-C4' energy: -34.226 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -45.882 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: 5, replica: 4 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -504.730616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.730616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.843311 (E_RNA) where: Base-Base interactions energy: -334.218 where: short stacking energy: -145.270 Base-Backbone interact. energy: -1.215 local terms energy: -169.410139 where: bonds (distance) C4'-P energy: -30.083 bonds (distance) P-C4' energy: -36.842 flat angles C4'-P-C4' energy: -34.790 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -44.199 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -376.781042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.781042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.099948 (E_RNA) where: Base-Base interactions energy: -239.359 where: short stacking energy: -118.239 Base-Backbone interact. energy: -0.332 local terms energy: -137.408246 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -33.373 flat angles C4'-P-C4' energy: -33.010 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -26.095 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: 7 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -366.927901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.927901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.287542 (E_RNA) where: Base-Base interactions energy: -234.229 where: short stacking energy: -106.055 Base-Backbone interact. energy: -0.723 local terms energy: -132.335415 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -31.045 flat angles C4'-P-C4' energy: -22.721 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -29.775 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: 2 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -350.746068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.746068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.778989 (E_RNA) where: Base-Base interactions energy: -219.924 where: short stacking energy: -101.144 Base-Backbone interact. energy: 1.375 local terms energy: -132.229575 where: bonds (distance) C4'-P energy: -29.410 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -24.556 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -28.274 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -331.916011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.916011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.225590 (E_RNA) where: Base-Base interactions energy: -195.870 where: short stacking energy: -98.352 Base-Backbone interact. energy: -0.191 local terms energy: -136.164631 where: bonds (distance) C4'-P energy: -31.700 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -26.168 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: 10, replica: 1 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -311.562277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.562277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.179443 (E_RNA) where: Base-Base interactions energy: -190.023 where: short stacking energy: -84.034 Base-Backbone interact. energy: -1.251 local terms energy: -120.905820 where: bonds (distance) C4'-P energy: -29.696 bonds (distance) P-C4' energy: -30.629 flat angles C4'-P-C4' energy: -23.562 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -18.594 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: 1, replica: 6 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -560.143176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.143176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.185362 (E_RNA) where: Base-Base interactions energy: -388.999 where: short stacking energy: -162.649 Base-Backbone interact. energy: -0.363 local terms energy: -170.823451 where: bonds (distance) C4'-P energy: -34.995 bonds (distance) P-C4' energy: -34.754 flat angles C4'-P-C4' energy: -37.951 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -45.070 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -552.685425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.685425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.762143 (E_RNA) where: Base-Base interactions energy: -384.128 where: short stacking energy: -166.337 Base-Backbone interact. energy: -0.169 local terms energy: -168.464420 where: bonds (distance) C4'-P energy: -28.679 bonds (distance) P-C4' energy: -33.519 flat angles C4'-P-C4' energy: -37.380 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -48.667 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -528.707997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.707997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.943244 (E_RNA) where: Base-Base interactions energy: -347.961 where: short stacking energy: -149.439 Base-Backbone interact. energy: -0.187 local terms energy: -180.795894 where: bonds (distance) C4'-P energy: -39.798 bonds (distance) P-C4' energy: -31.959 flat angles C4'-P-C4' energy: -35.483 flat angles P-C4'-P energy: -26.396 tors. eta vs tors. theta energy: -47.159 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -516.326902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.326902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.446152 (E_RNA) where: Base-Base interactions energy: -358.670 where: short stacking energy: -137.876 Base-Backbone interact. energy: 0.466 local terms energy: -158.242552 where: bonds (distance) C4'-P energy: -34.784 bonds (distance) P-C4' energy: -30.861 flat angles C4'-P-C4' energy: -39.239 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: -35.908 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: 337 Temperature: 1.100000 Total energy: -500.636164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.636164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.914677 (E_RNA) where: Base-Base interactions energy: -339.791 where: short stacking energy: -148.792 Base-Backbone interact. energy: -1.325 local terms energy: -159.798077 where: bonds (distance) C4'-P energy: -28.150 bonds (distance) P-C4' energy: -26.631 flat angles C4'-P-C4' energy: -39.296 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -40.986 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -382.308602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.308602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.440477 (E_RNA) where: Base-Base interactions energy: -235.092 where: short stacking energy: -112.388 Base-Backbone interact. energy: -1.095 local terms energy: -146.253140 where: bonds (distance) C4'-P energy: -34.114 bonds (distance) P-C4' energy: -29.156 flat angles C4'-P-C4' energy: -38.527 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -24.793 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -369.506568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.506568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.804974 (E_RNA) where: Base-Base interactions energy: -238.888 where: short stacking energy: -116.109 Base-Backbone interact. energy: -0.333 local terms energy: -130.583578 where: bonds (distance) C4'-P energy: -33.208 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -22.927 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -357.428234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.428234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.428234 (E_RNA) where: Base-Base interactions energy: -231.603 where: short stacking energy: -105.559 Base-Backbone interact. energy: 0.403 local terms energy: -126.228260 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -25.837 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -21.668 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: 9, replica: 8 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -347.034041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.034041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.449169 (E_RNA) where: Base-Base interactions energy: -217.556 where: short stacking energy: -108.918 Base-Backbone interact. energy: 2.341 local terms energy: -133.233558 where: bonds (distance) C4'-P energy: -23.227 bonds (distance) P-C4' energy: -34.064 flat angles C4'-P-C4' energy: -25.792 flat angles P-C4'-P energy: -17.103 tors. eta vs tors. theta energy: -33.049 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: 10, replica: 1 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -338.037336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.037336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.263863 (E_RNA) where: Base-Base interactions energy: -217.219 where: short stacking energy: -111.621 Base-Backbone interact. energy: 4.081 local terms energy: -127.126424 where: bonds (distance) C4'-P energy: -38.635 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -26.578 flat angles P-C4'-P energy: -17.089 tors. eta vs tors. theta energy: -20.204 Dist. restrs. and SS energy: 2.227 (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: 6 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -569.532742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.532742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.938961 (E_RNA) where: Base-Base interactions energy: -391.069 where: short stacking energy: -161.012 Base-Backbone interact. energy: 0.163 local terms energy: -179.032411 where: bonds (distance) C4'-P energy: -33.522 bonds (distance) P-C4' energy: -34.949 flat angles C4'-P-C4' energy: -39.685 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -45.355 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -561.713473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.713473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.749236 (E_RNA) where: Base-Base interactions energy: -386.605 where: short stacking energy: -170.244 Base-Backbone interact. energy: -0.527 local terms energy: -174.617478 where: bonds (distance) C4'-P energy: -35.840 bonds (distance) P-C4' energy: -31.035 flat angles C4'-P-C4' energy: -36.608 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -50.428 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -545.872638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.872638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.987964 (E_RNA) where: Base-Base interactions energy: -380.572 where: short stacking energy: -149.296 Base-Backbone interact. energy: -1.517 local terms energy: -163.899544 where: bonds (distance) C4'-P energy: -33.620 bonds (distance) P-C4' energy: -32.665 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -43.991 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -526.678758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.678758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.880645 (E_RNA) where: Base-Base interactions energy: -364.332 where: short stacking energy: -160.999 Base-Backbone interact. energy: -0.908 local terms energy: -161.641509 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -30.187 flat angles C4'-P-C4' energy: -37.709 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -45.281 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -484.326254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.326254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.347350 (E_RNA) where: Base-Base interactions energy: -338.191 where: short stacking energy: -142.894 Base-Backbone interact. energy: 0.762 local terms energy: -146.918413 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -37.558 flat angles C4'-P-C4' energy: -24.420 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -39.547 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -370.980116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.980116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.121360 (E_RNA) where: Base-Base interactions energy: -235.857 where: short stacking energy: -112.162 Base-Backbone interact. energy: 2.940 local terms energy: -138.204307 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -33.586 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -29.859 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -373.061432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.061432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.541317 (E_RNA) where: Base-Base interactions energy: -228.522 where: short stacking energy: -121.094 Base-Backbone interact. energy: 1.759 local terms energy: -146.777789 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -33.026 flat angles C4'-P-C4' energy: -35.517 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -29.992 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: 8, replica: 2 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -345.055633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.055633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.501258 (E_RNA) where: Base-Base interactions energy: -221.299 where: short stacking energy: -102.076 Base-Backbone interact. energy: -0.059 local terms energy: -124.143881 where: bonds (distance) C4'-P energy: -29.291 bonds (distance) P-C4' energy: -32.764 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -8.517 tors. eta vs tors. theta energy: -23.843 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: 9, replica: 1 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -357.773086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.773086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.048894 (E_RNA) where: Base-Base interactions energy: -223.427 where: short stacking energy: -118.220 Base-Backbone interact. energy: -0.309 local terms energy: -134.312730 where: bonds (distance) C4'-P energy: -33.597 bonds (distance) P-C4' energy: -29.337 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -8.521 tors. eta vs tors. theta energy: -30.274 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: 10, replica: 8 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -325.192917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.192917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.256181 (E_RNA) where: Base-Base interactions energy: -208.748 where: short stacking energy: -89.238 Base-Backbone interact. energy: 0.561 local terms energy: -117.068623 where: bonds (distance) C4'-P energy: -24.009 bonds (distance) P-C4' energy: -33.387 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -7.939 tors. eta vs tors. theta energy: -20.148 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: 1, replica: 6 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -569.521484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.521484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.656897 (E_RNA) where: Base-Base interactions energy: -391.488 where: short stacking energy: -146.557 Base-Backbone interact. energy: 0.065 local terms energy: -178.233709 where: bonds (distance) C4'-P energy: -31.474 bonds (distance) P-C4' energy: -34.186 flat angles C4'-P-C4' energy: -38.577 flat angles P-C4'-P energy: -29.661 tors. eta vs tors. theta energy: -44.337 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -548.441028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.441028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.714510 (E_RNA) where: Base-Base interactions energy: -376.731 where: short stacking energy: -148.813 Base-Backbone interact. energy: -0.116 local terms energy: -171.866829 where: bonds (distance) C4'-P energy: -33.858 bonds (distance) P-C4' energy: -29.622 flat angles C4'-P-C4' energy: -37.589 flat angles P-C4'-P energy: -28.946 tors. eta vs tors. theta energy: -41.851 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -556.918116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.918116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.988457 (E_RNA) where: Base-Base interactions energy: -387.528 where: short stacking energy: -153.839 Base-Backbone interact. energy: -0.263 local terms energy: -169.196990 where: bonds (distance) C4'-P energy: -31.196 bonds (distance) P-C4' energy: -30.446 flat angles C4'-P-C4' energy: -42.127 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -44.008 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -486.334841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.334841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.529538 (E_RNA) where: Base-Base interactions energy: -337.341 where: short stacking energy: -142.995 Base-Backbone interact. energy: 0.163 local terms energy: -149.351495 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -31.277 flat angles C4'-P-C4' energy: -35.726 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -39.877 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -538.314469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.314469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.520556 (E_RNA) where: Base-Base interactions energy: -360.567 where: short stacking energy: -177.126 Base-Backbone interact. energy: -0.192 local terms energy: -177.761368 where: bonds (distance) C4'-P energy: -33.359 bonds (distance) P-C4' energy: -36.521 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -51.332 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -395.566357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.566357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.641137 (E_RNA) where: Base-Base interactions energy: -245.437 where: short stacking energy: -125.521 Base-Backbone interact. energy: -0.839 local terms energy: -149.365775 where: bonds (distance) C4'-P energy: -32.732 bonds (distance) P-C4' energy: -36.627 flat angles C4'-P-C4' energy: -34.360 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: -28.659 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: 7, replica: 7 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -369.863897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.863897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.108304 (E_RNA) where: Base-Base interactions energy: -232.228 where: short stacking energy: -120.923 Base-Backbone interact. energy: 0.497 local terms energy: -138.377517 where: bonds (distance) C4'-P energy: -29.903 bonds (distance) P-C4' energy: -28.041 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -26.838 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: 8, replica: 1 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -342.726461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.726461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.228088 (E_RNA) where: Base-Base interactions energy: -208.264 where: short stacking energy: -99.943 Base-Backbone interact. energy: -1.428 local terms energy: -133.536604 where: bonds (distance) C4'-P energy: -28.885 bonds (distance) P-C4' energy: -37.227 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -17.791 tors. eta vs tors. theta energy: -19.520 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: 9, replica: 2 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -347.718717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.718717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.052962 (E_RNA) where: Base-Base interactions energy: -219.960 where: short stacking energy: -103.190 Base-Backbone interact. energy: 1.269 local terms energy: -129.362127 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -25.574 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: 10, replica: 8 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -344.543862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.543862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.836792 (E_RNA) where: Base-Base interactions energy: -215.462 where: short stacking energy: -86.960 Base-Backbone interact. energy: 0.162 local terms energy: -129.536127 where: bonds (distance) C4'-P energy: -30.019 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -33.115 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -19.058 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: 1, replica: 4 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -583.847825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.847825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.443034 (E_RNA) where: Base-Base interactions energy: -400.293 where: short stacking energy: -163.390 Base-Backbone interact. energy: -0.647 local terms energy: -183.503813 where: bonds (distance) C4'-P energy: -38.453 bonds (distance) P-C4' energy: -34.178 flat angles C4'-P-C4' energy: -37.241 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -48.304 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -552.170188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.170188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.258486 (E_RNA) where: Base-Base interactions energy: -371.297 where: short stacking energy: -166.489 Base-Backbone interact. energy: -0.304 local terms energy: -180.658236 where: bonds (distance) C4'-P energy: -31.290 bonds (distance) P-C4' energy: -37.903 flat angles C4'-P-C4' energy: -40.165 flat angles P-C4'-P energy: -25.737 tors. eta vs tors. theta energy: -45.563 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: 3, replica: 5 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -543.714916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.714916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.987871 (E_RNA) where: Base-Base interactions energy: -373.335 where: short stacking energy: -174.125 Base-Backbone interact. energy: -0.225 local terms energy: -170.428017 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -38.566 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -51.636 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -492.808913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.808913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.306076 (E_RNA) where: Base-Base interactions energy: -335.904 where: short stacking energy: -150.440 Base-Backbone interact. energy: -0.226 local terms energy: -157.175314 where: bonds (distance) C4'-P energy: -37.047 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -38.793 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -497.446774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.446774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.782426 (E_RNA) where: Base-Base interactions energy: -344.918 where: short stacking energy: -148.938 Base-Backbone interact. energy: -1.298 local terms energy: -151.566724 where: bonds (distance) C4'-P energy: -29.081 bonds (distance) P-C4' energy: -30.599 flat angles C4'-P-C4' energy: -33.917 flat angles P-C4'-P energy: -18.255 tors. eta vs tors. theta energy: -39.715 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: 10 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -381.642279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.642279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.791068 (E_RNA) where: Base-Base interactions energy: -243.583 where: short stacking energy: -111.808 Base-Backbone interact. energy: -0.972 local terms energy: -137.235546 where: bonds (distance) C4'-P energy: -30.793 bonds (distance) P-C4' energy: -32.338 flat angles C4'-P-C4' energy: -34.432 flat angles P-C4'-P energy: -14.049 tors. eta vs tors. theta energy: -25.624 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -365.562788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.562788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.810238 (E_RNA) where: Base-Base interactions energy: -233.952 where: short stacking energy: -117.390 Base-Backbone interact. energy: -0.269 local terms energy: -131.589113 where: bonds (distance) C4'-P energy: -28.507 bonds (distance) P-C4' energy: -29.408 flat angles C4'-P-C4' energy: -26.682 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -21.848 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: 8, replica: 7 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -359.886291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.886291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.937934 (E_RNA) where: Base-Base interactions energy: -230.871 where: short stacking energy: -111.928 Base-Backbone interact. energy: -0.142 local terms energy: -128.924724 where: bonds (distance) C4'-P energy: -29.210 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -16.513 tors. eta vs tors. theta energy: -25.985 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: 9, replica: 8 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -339.123677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.123677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.507668 (E_RNA) where: Base-Base interactions energy: -204.626 where: short stacking energy: -89.362 Base-Backbone interact. energy: -0.270 local terms energy: -134.611504 where: bonds (distance) C4'-P energy: -33.915 bonds (distance) P-C4' energy: -35.548 flat angles C4'-P-C4' energy: -33.478 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -14.825 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: 10, replica: 2 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -327.030972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.030972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.559132 (E_RNA) where: Base-Base interactions energy: -204.478 where: short stacking energy: -92.982 Base-Backbone interact. energy: -1.210 local terms energy: -121.871567 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -30.129 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -18.829 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: 1, replica: 4 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -567.745395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.745395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.039179 (E_RNA) where: Base-Base interactions energy: -393.669 where: short stacking energy: -165.061 Base-Backbone interact. energy: -0.798 local terms energy: -173.571820 where: bonds (distance) C4'-P energy: -36.894 bonds (distance) P-C4' energy: -32.974 flat angles C4'-P-C4' energy: -36.775 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -43.836 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -547.503644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.503644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.506048 (E_RNA) where: Base-Base interactions energy: -372.204 where: short stacking energy: -161.999 Base-Backbone interact. energy: -0.141 local terms energy: -175.160759 where: bonds (distance) C4'-P energy: -33.121 bonds (distance) P-C4' energy: -37.280 flat angles C4'-P-C4' energy: -33.666 flat angles P-C4'-P energy: -27.134 tors. eta vs tors. theta energy: -43.960 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -533.242275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.242275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.378156 (E_RNA) where: Base-Base interactions energy: -372.942 where: short stacking energy: -153.985 Base-Backbone interact. energy: -0.415 local terms energy: -160.021503 where: bonds (distance) C4'-P energy: -33.402 bonds (distance) P-C4' energy: -33.075 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -38.508 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -483.933004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.933004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.502702 (E_RNA) where: Base-Base interactions energy: -329.479 where: short stacking energy: -148.034 Base-Backbone interact. energy: 0.004 local terms energy: -155.028020 where: bonds (distance) C4'-P energy: -35.001 bonds (distance) P-C4' energy: -30.885 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: -38.977 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: 3 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -487.821930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.821930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.006692 (E_RNA) where: Base-Base interactions energy: -326.701 where: short stacking energy: -138.274 Base-Backbone interact. energy: -0.307 local terms energy: -160.998583 where: bonds (distance) C4'-P energy: -35.214 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -35.956 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -39.454 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: 1 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -383.820776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.820776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.971613 (E_RNA) where: Base-Base interactions energy: -234.113 where: short stacking energy: -109.944 Base-Backbone interact. energy: -1.063 local terms energy: -148.795311 where: bonds (distance) C4'-P energy: -31.390 bonds (distance) P-C4' energy: -29.647 flat angles C4'-P-C4' energy: -33.905 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -30.885 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -373.515861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.515861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.599581 (E_RNA) where: Base-Base interactions energy: -226.297 where: short stacking energy: -102.240 Base-Backbone interact. energy: -0.892 local terms energy: -146.409956 where: bonds (distance) C4'-P energy: -36.103 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -27.384 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -339.028354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.028354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.098311 (E_RNA) where: Base-Base interactions energy: -220.650 where: short stacking energy: -95.673 Base-Backbone interact. energy: -0.470 local terms energy: -117.978432 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -38.368 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -12.524 tors. eta vs tors. theta energy: -15.380 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -358.939325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.939325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.959722 (E_RNA) where: Base-Base interactions energy: -220.866 where: short stacking energy: -107.952 Base-Backbone interact. energy: -0.139 local terms energy: -137.954909 where: bonds (distance) C4'-P energy: -30.209 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -26.763 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -28.624 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: 10, replica: 2 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -329.875421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.875421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.750522 (E_RNA) where: Base-Base interactions energy: -208.266 where: short stacking energy: -94.627 Base-Backbone interact. energy: -0.238 local terms energy: -122.246123 where: bonds (distance) C4'-P energy: -31.169 bonds (distance) P-C4' energy: -16.851 flat angles C4'-P-C4' energy: -35.304 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -17.743 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -579.965568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.965568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.068197 (E_RNA) where: Base-Base interactions energy: -397.073 where: short stacking energy: -163.030 Base-Backbone interact. energy: -0.201 local terms energy: -182.793721 where: bonds (distance) C4'-P energy: -35.658 bonds (distance) P-C4' energy: -37.215 flat angles C4'-P-C4' energy: -39.067 flat angles P-C4'-P energy: -25.267 tors. eta vs tors. theta energy: -45.587 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -544.159547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.159547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.449488 (E_RNA) where: Base-Base interactions energy: -370.094 where: short stacking energy: -156.231 Base-Backbone interact. energy: -0.034 local terms energy: -174.321313 where: bonds (distance) C4'-P energy: -32.849 bonds (distance) P-C4' energy: -30.356 flat angles C4'-P-C4' energy: -38.865 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -47.983 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -546.247098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.247098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.297971 (E_RNA) where: Base-Base interactions energy: -369.308 where: short stacking energy: -146.283 Base-Backbone interact. energy: -0.083 local terms energy: -176.907430 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -36.988 flat angles C4'-P-C4' energy: -38.088 flat angles P-C4'-P energy: -32.167 tors. eta vs tors. theta energy: -44.837 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -478.687066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.687066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.783881 (E_RNA) where: Base-Base interactions energy: -328.317 where: short stacking energy: -145.740 Base-Backbone interact. energy: -0.193 local terms energy: -150.273430 where: bonds (distance) C4'-P energy: -27.446 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -43.152 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -485.974414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.974414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.329282 (E_RNA) where: Base-Base interactions energy: -318.801 where: short stacking energy: -137.126 Base-Backbone interact. energy: -0.458 local terms energy: -167.069602 where: bonds (distance) C4'-P energy: -35.771 bonds (distance) P-C4' energy: -30.666 flat angles C4'-P-C4' energy: -34.342 flat angles P-C4'-P energy: -28.339 tors. eta vs tors. theta energy: -37.951 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -379.307258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.307258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.333007 (E_RNA) where: Base-Base interactions energy: -234.929 where: short stacking energy: -112.161 Base-Backbone interact. energy: -1.017 local terms energy: -143.387289 where: bonds (distance) C4'-P energy: -27.842 bonds (distance) P-C4' energy: -32.245 flat angles C4'-P-C4' energy: -36.416 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -26.435 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -372.205145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.205145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.437179 (E_RNA) where: Base-Base interactions energy: -234.005 where: short stacking energy: -101.524 Base-Backbone interact. energy: -0.624 local terms energy: -137.807971 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -37.479 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -25.039 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -342.035282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.035282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.561248 (E_RNA) where: Base-Base interactions energy: -204.293 where: short stacking energy: -94.210 Base-Backbone interact. energy: -1.222 local terms energy: -137.045771 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -34.596 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -19.981 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -346.946560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.946560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.245140 (E_RNA) where: Base-Base interactions energy: -215.822 where: short stacking energy: -96.455 Base-Backbone interact. energy: -0.017 local terms energy: -131.406806 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -31.341 flat angles C4'-P-C4' energy: -35.269 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -22.618 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: 10, replica: 8 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -333.149989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.149989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.511753 (E_RNA) where: Base-Base interactions energy: -207.952 where: short stacking energy: -89.140 Base-Backbone interact. energy: 2.112 local terms energy: -127.671548 where: bonds (distance) C4'-P energy: -31.378 bonds (distance) P-C4' energy: -34.592 flat angles C4'-P-C4' energy: -36.272 flat angles P-C4'-P energy: -13.528 tors. eta vs tors. theta energy: -11.902 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: 1, replica: 4 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -568.909392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.909392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.344251 (E_RNA) where: Base-Base interactions energy: -377.518 where: short stacking energy: -173.312 Base-Backbone interact. energy: -0.004 local terms energy: -191.822911 where: bonds (distance) C4'-P energy: -36.497 bonds (distance) P-C4' energy: -34.979 flat angles C4'-P-C4' energy: -38.191 flat angles P-C4'-P energy: -27.776 tors. eta vs tors. theta energy: -54.380 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: 5 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -555.002276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.002276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.200302 (E_RNA) where: Base-Base interactions energy: -378.938 where: short stacking energy: -171.961 Base-Backbone interact. energy: -0.170 local terms energy: -176.092915 where: bonds (distance) C4'-P energy: -35.724 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -39.487 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -48.257 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -528.819681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.819681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.893807 (E_RNA) where: Base-Base interactions energy: -375.440 where: short stacking energy: -146.939 Base-Backbone interact. energy: -1.078 local terms energy: -152.375303 where: bonds (distance) C4'-P energy: -35.335 bonds (distance) P-C4' energy: -34.071 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: -35.129 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -496.347046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.347046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.633600 (E_RNA) where: Base-Base interactions energy: -337.913 where: short stacking energy: -143.181 Base-Backbone interact. energy: -0.852 local terms energy: -157.868940 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -34.608 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -25.591 tors. eta vs tors. theta energy: -40.248 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -510.538245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.538245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.716958 (E_RNA) where: Base-Base interactions energy: -345.135 where: short stacking energy: -154.848 Base-Backbone interact. energy: -0.025 local terms energy: -165.556680 where: bonds (distance) C4'-P energy: -31.460 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -36.065 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -44.612 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: 6, replica: 10 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -391.919728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.919728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.050607 (E_RNA) where: Base-Base interactions energy: -258.345 where: short stacking energy: -120.977 Base-Backbone interact. energy: -0.694 local terms energy: -133.011319 where: bonds (distance) C4'-P energy: -31.019 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -26.501 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -27.563 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -358.208042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.208042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.569923 (E_RNA) where: Base-Base interactions energy: -215.665 where: short stacking energy: -103.147 Base-Backbone interact. energy: 0.419 local terms energy: -143.324770 where: bonds (distance) C4'-P energy: -29.926 bonds (distance) P-C4' energy: -37.541 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -20.745 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -340.935354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.935354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.062959 (E_RNA) where: Base-Base interactions energy: -211.149 where: short stacking energy: -96.343 Base-Backbone interact. energy: 1.398 local terms energy: -131.311570 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -29.935 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -27.249 tors. eta vs tors. theta energy: -17.621 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: 9, replica: 7 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -344.257326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.257326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.812621 (E_RNA) where: Base-Base interactions energy: -206.238 where: short stacking energy: -94.430 Base-Backbone interact. energy: -0.875 local terms energy: -137.700094 where: bonds (distance) C4'-P energy: -31.633 bonds (distance) P-C4' energy: -36.400 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -16.557 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: 8 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -321.814232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.814232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.964545 (E_RNA) where: Base-Base interactions energy: -199.579 where: short stacking energy: -87.155 Base-Backbone interact. energy: -0.714 local terms energy: -121.671363 where: bonds (distance) C4'-P energy: -20.216 bonds (distance) P-C4' energy: -34.640 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -14.071 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: 1, replica: 5 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -551.770437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.770437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.887887 (E_RNA) where: Base-Base interactions energy: -368.167 where: short stacking energy: -161.058 Base-Backbone interact. energy: -1.163 local terms energy: -182.557984 where: bonds (distance) C4'-P energy: -32.209 bonds (distance) P-C4' energy: -38.293 flat angles C4'-P-C4' energy: -39.043 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -48.935 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: 4 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -548.964711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.964711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.213017 (E_RNA) where: Base-Base interactions energy: -379.165 where: short stacking energy: -168.027 Base-Backbone interact. energy: 1.284 local terms energy: -171.331397 where: bonds (distance) C4'-P energy: -32.636 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -38.516 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -48.101 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: 9 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -524.008476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.008476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.111314 (E_RNA) where: Base-Base interactions energy: -363.271 where: short stacking energy: -158.342 Base-Backbone interact. energy: -0.386 local terms energy: -160.454530 where: bonds (distance) C4'-P energy: -29.808 bonds (distance) P-C4' energy: -31.605 flat angles C4'-P-C4' energy: -34.465 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -47.453 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -512.782848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.782848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.948159 (E_RNA) where: Base-Base interactions energy: -354.884 where: short stacking energy: -149.305 Base-Backbone interact. energy: -0.441 local terms energy: -157.622466 where: bonds (distance) C4'-P energy: -20.282 bonds (distance) P-C4' energy: -30.090 flat angles C4'-P-C4' energy: -39.624 flat angles P-C4'-P energy: -28.246 tors. eta vs tors. theta energy: -39.380 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: 5, replica: 3 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -487.247382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.247382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.384052 (E_RNA) where: Base-Base interactions energy: -332.157 where: short stacking energy: -137.668 Base-Backbone interact. energy: 3.148 local terms energy: -158.374851 where: bonds (distance) C4'-P energy: -31.811 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -36.521 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -39.525 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -390.773078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.773078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.896858 (E_RNA) where: Base-Base interactions energy: -244.713 where: short stacking energy: -115.870 Base-Backbone interact. energy: -0.490 local terms energy: -145.694015 where: bonds (distance) C4'-P energy: -31.219 bonds (distance) P-C4' energy: -31.854 flat angles C4'-P-C4' energy: -33.829 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -31.587 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -380.745277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.745277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.830253 (E_RNA) where: Base-Base interactions energy: -240.181 where: short stacking energy: -112.516 Base-Backbone interact. energy: -0.135 local terms energy: -140.513661 where: bonds (distance) C4'-P energy: -30.897 bonds (distance) P-C4' energy: -39.192 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -15.070 tors. eta vs tors. theta energy: -24.095 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: 8, replica: 1 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -356.466189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.466189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.396518 (E_RNA) where: Base-Base interactions energy: -233.476 where: short stacking energy: -113.710 Base-Backbone interact. energy: 0.683 local terms energy: -124.604076 where: bonds (distance) C4'-P energy: -29.987 bonds (distance) P-C4' energy: -30.633 flat angles C4'-P-C4' energy: -20.184 flat angles P-C4'-P energy: -12.004 tors. eta vs tors. theta energy: -31.796 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -337.371174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.371174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.599486 (E_RNA) where: Base-Base interactions energy: -213.939 where: short stacking energy: -94.042 Base-Backbone interact. energy: -0.444 local terms energy: -123.216759 where: bonds (distance) C4'-P energy: -16.034 bonds (distance) P-C4' energy: -30.736 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -26.162 tors. eta vs tors. theta energy: -19.206 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -334.477907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.477907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.865508 (E_RNA) where: Base-Base interactions energy: -200.497 where: short stacking energy: -92.220 Base-Backbone interact. energy: -0.131 local terms energy: -134.236845 where: bonds (distance) C4'-P energy: -27.616 bonds (distance) P-C4' energy: -31.915 flat angles C4'-P-C4' energy: -27.252 flat angles P-C4'-P energy: -26.137 tors. eta vs tors. theta energy: -21.317 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: 1, replica: 5 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -569.091232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.091232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.119506 (E_RNA) where: Base-Base interactions energy: -394.799 where: short stacking energy: -166.228 Base-Backbone interact. energy: 1.631 local terms energy: -175.951210 where: bonds (distance) C4'-P energy: -32.348 bonds (distance) P-C4' energy: -35.876 flat angles C4'-P-C4' energy: -34.326 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -48.838 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -547.215989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.215989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.453239 (E_RNA) where: Base-Base interactions energy: -360.673 where: short stacking energy: -160.139 Base-Backbone interact. energy: -0.732 local terms energy: -186.048895 where: bonds (distance) C4'-P energy: -30.810 bonds (distance) P-C4' energy: -35.919 flat angles C4'-P-C4' energy: -38.600 flat angles P-C4'-P energy: -31.041 tors. eta vs tors. theta energy: -49.679 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -528.586981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.586981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.678685 (E_RNA) where: Base-Base interactions energy: -367.951 where: short stacking energy: -155.960 Base-Backbone interact. energy: -0.109 local terms energy: -160.619392 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -34.004 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -44.786 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: 6 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -515.008887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.008887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.426339 (E_RNA) where: Base-Base interactions energy: -359.543 where: short stacking energy: -150.473 Base-Backbone interact. energy: -0.197 local terms energy: -155.686519 where: bonds (distance) C4'-P energy: -30.032 bonds (distance) P-C4' energy: -30.143 flat angles C4'-P-C4' energy: -34.621 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -39.678 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: 3 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -495.610056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.610056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.915508 (E_RNA) where: Base-Base interactions energy: -346.545 where: short stacking energy: -160.220 Base-Backbone interact. energy: -0.341 local terms energy: -149.029054 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -35.845 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -45.352 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -387.443303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.443303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.443303 (E_RNA) where: Base-Base interactions energy: -229.832 where: short stacking energy: -116.142 Base-Backbone interact. energy: -0.495 local terms energy: -157.115937 where: bonds (distance) C4'-P energy: -29.370 bonds (distance) P-C4' energy: -36.901 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -26.402 tors. eta vs tors. theta energy: -31.689 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: 7, replica: 2 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -367.112564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.112564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.390214 (E_RNA) where: Base-Base interactions energy: -227.238 where: short stacking energy: -118.871 Base-Backbone interact. energy: -0.566 local terms energy: -139.586868 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -31.374 flat angles C4'-P-C4' energy: -33.185 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -25.536 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: 8, replica: 8 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -337.094602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.094602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.176455 (E_RNA) where: Base-Base interactions energy: -213.534 where: short stacking energy: -101.907 Base-Backbone interact. energy: -0.134 local terms energy: -123.508016 where: bonds (distance) C4'-P energy: -31.430 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -9.675 tors. eta vs tors. theta energy: -25.496 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: 9, replica: 1 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -342.809876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.809876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.952615 (E_RNA) where: Base-Base interactions energy: -209.111 where: short stacking energy: -102.410 Base-Backbone interact. energy: 5.717 local terms energy: -139.559076 where: bonds (distance) C4'-P energy: -29.274 bonds (distance) P-C4' energy: -27.675 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -29.522 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: 10, replica: 7 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -335.599134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.599134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.762157 (E_RNA) where: Base-Base interactions energy: -207.168 where: short stacking energy: -93.502 Base-Backbone interact. energy: -0.116 local terms energy: -128.478470 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: -29.329 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: 1, replica: 5 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -570.961041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.961041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.005449 (E_RNA) where: Base-Base interactions energy: -395.944 where: short stacking energy: -175.693 Base-Backbone interact. energy: -0.967 local terms energy: -174.094157 where: bonds (distance) C4'-P energy: -28.902 bonds (distance) P-C4' energy: -32.770 flat angles C4'-P-C4' energy: -41.371 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -49.645 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -554.044521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.044521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.009406 (E_RNA) where: Base-Base interactions energy: -386.416 where: short stacking energy: -148.839 Base-Backbone interact. energy: -0.601 local terms energy: -167.992868 where: bonds (distance) C4'-P energy: -29.494 bonds (distance) P-C4' energy: -36.599 flat angles C4'-P-C4' energy: -42.148 flat angles P-C4'-P energy: -17.727 tors. eta vs tors. theta energy: -42.024 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -540.698207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.698207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.805185 (E_RNA) where: Base-Base interactions energy: -374.795 where: short stacking energy: -163.518 Base-Backbone interact. energy: 0.027 local terms energy: -166.037114 where: bonds (distance) C4'-P energy: -30.644 bonds (distance) P-C4' energy: -34.633 flat angles C4'-P-C4' energy: -33.298 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -46.482 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -537.546128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.546128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.632241 (E_RNA) where: Base-Base interactions energy: -361.609 where: short stacking energy: -150.712 Base-Backbone interact. energy: -0.051 local terms energy: -175.972028 where: bonds (distance) C4'-P energy: -36.744 bonds (distance) P-C4' energy: -32.124 flat angles C4'-P-C4' energy: -39.115 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -47.544 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -503.630633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.630633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.779373 (E_RNA) where: Base-Base interactions energy: -336.150 where: short stacking energy: -147.175 Base-Backbone interact. energy: -0.205 local terms energy: -167.424328 where: bonds (distance) C4'-P energy: -28.393 bonds (distance) P-C4' energy: -36.427 flat angles C4'-P-C4' energy: -36.984 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -45.489 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -424.333567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.333567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.426156 (E_RNA) where: Base-Base interactions energy: -275.214 where: short stacking energy: -126.052 Base-Backbone interact. energy: 0.320 local terms energy: -149.532240 where: bonds (distance) C4'-P energy: -32.268 bonds (distance) P-C4' energy: -34.039 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -30.866 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: 7, replica: 2 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -352.775184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.775184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.119718 (E_RNA) where: Base-Base interactions energy: -208.082 where: short stacking energy: -83.890 Base-Backbone interact. energy: 0.084 local terms energy: -145.121954 where: bonds (distance) C4'-P energy: -32.376 bonds (distance) P-C4' energy: -34.494 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -26.185 tors. eta vs tors. theta energy: -19.947 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -353.422730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.422730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.634750 (E_RNA) where: Base-Base interactions energy: -214.274 where: short stacking energy: -103.637 Base-Backbone interact. energy: -0.470 local terms energy: -138.890074 where: bonds (distance) C4'-P energy: -31.419 bonds (distance) P-C4' energy: -31.321 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -14.911 tors. eta vs tors. theta energy: -27.993 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: 9, replica: 7 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -346.261859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.261859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.548827 (E_RNA) where: Base-Base interactions energy: -206.669 where: short stacking energy: -96.939 Base-Backbone interact. energy: 2.357 local terms energy: -142.236159 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -35.940 flat angles C4'-P-C4' energy: -33.525 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -23.496 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: 10, replica: 1 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -375.989092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.989092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.139213 (E_RNA) where: Base-Base interactions energy: -246.085 where: short stacking energy: -94.592 Base-Backbone interact. energy: -1.530 local terms energy: -128.524480 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -31.067 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -27.921 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: 1, replica: 5 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -563.074977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.074977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.102938 (E_RNA) where: Base-Base interactions energy: -380.389 where: short stacking energy: -165.117 Base-Backbone interact. energy: -0.285 local terms energy: -182.428696 where: bonds (distance) C4'-P energy: -29.817 bonds (distance) P-C4' energy: -38.375 flat angles C4'-P-C4' energy: -39.124 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -52.985 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -540.750893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.750893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.938887 (E_RNA) where: Base-Base interactions energy: -376.444 where: short stacking energy: -161.414 Base-Backbone interact. energy: -0.516 local terms energy: -163.979114 where: bonds (distance) C4'-P energy: -32.091 bonds (distance) P-C4' energy: -31.251 flat angles C4'-P-C4' energy: -34.739 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -40.747 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: 347 Temperature: 1.000000 Total energy: -538.355467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.355467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.604928 (E_RNA) where: Base-Base interactions energy: -365.450 where: short stacking energy: -157.739 Base-Backbone interact. energy: -0.461 local terms energy: -172.693567 where: bonds (distance) C4'-P energy: -31.538 bonds (distance) P-C4' energy: -30.890 flat angles C4'-P-C4' energy: -38.572 flat angles P-C4'-P energy: -27.558 tors. eta vs tors. theta energy: -44.136 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -527.007810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.007810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.094172 (E_RNA) where: Base-Base interactions energy: -358.044 where: short stacking energy: -166.768 Base-Backbone interact. energy: 0.385 local terms energy: -169.435000 where: bonds (distance) C4'-P energy: -32.260 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -39.294 flat angles P-C4'-P energy: -27.475 tors. eta vs tors. theta energy: -44.058 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -531.327765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.327765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.363259 (E_RNA) where: Base-Base interactions energy: -359.247 where: short stacking energy: -150.238 Base-Backbone interact. energy: -0.159 local terms energy: -171.956555 where: bonds (distance) C4'-P energy: -35.744 bonds (distance) P-C4' energy: -30.948 flat angles C4'-P-C4' energy: -34.947 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -45.418 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -424.211002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.211002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.531252 (E_RNA) where: Base-Base interactions energy: -277.585 where: short stacking energy: -130.239 Base-Backbone interact. energy: -0.071 local terms energy: -146.875828 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -36.291 flat angles C4'-P-C4' energy: -35.750 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -32.835 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -361.287277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.287277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.694926 (E_RNA) where: Base-Base interactions energy: -226.505 where: short stacking energy: -109.519 Base-Backbone interact. energy: -0.716 local terms energy: -134.474161 where: bonds (distance) C4'-P energy: -32.194 bonds (distance) P-C4' energy: -31.081 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -23.179 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: 8, replica: 8 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -357.664043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.664043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.073626 (E_RNA) where: Base-Base interactions energy: -239.507 where: short stacking energy: -111.407 Base-Backbone interact. energy: -0.391 local terms energy: -118.174762 where: bonds (distance) C4'-P energy: -19.485 bonds (distance) P-C4' energy: -13.689 flat angles C4'-P-C4' energy: -37.058 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -24.556 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -339.912095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.912095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.004964 (E_RNA) where: Base-Base interactions energy: -224.023 where: short stacking energy: -97.917 Base-Backbone interact. energy: -0.410 local terms energy: -115.572310 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -34.174 flat angles P-C4'-P energy: -11.184 tors. eta vs tors. theta energy: -22.999 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: 10, replica: 1 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -324.996588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.996588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.094841 (E_RNA) where: Base-Base interactions energy: -208.370 where: short stacking energy: -91.036 Base-Backbone interact. energy: -0.464 local terms energy: -116.260225 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -32.028 flat angles C4'-P-C4' energy: -22.945 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -13.549 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -567.936202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.936202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.001425 (E_RNA) where: Base-Base interactions energy: -382.362 where: short stacking energy: -170.147 Base-Backbone interact. energy: 2.602 local terms energy: -188.241503 where: bonds (distance) C4'-P energy: -36.616 bonds (distance) P-C4' energy: -34.289 flat angles C4'-P-C4' energy: -39.094 flat angles P-C4'-P energy: -26.742 tors. eta vs tors. theta energy: -51.501 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: 6 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -552.425846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.425846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.293321 (E_RNA) where: Base-Base interactions energy: -382.756 where: short stacking energy: -159.080 Base-Backbone interact. energy: 0.140 local terms energy: -170.677305 where: bonds (distance) C4'-P energy: -35.144 bonds (distance) P-C4' energy: -34.478 flat angles C4'-P-C4' energy: -34.599 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -40.826 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: 3, replica: 9 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -535.374507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.374507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.473484 (E_RNA) where: Base-Base interactions energy: -365.849 where: short stacking energy: -153.515 Base-Backbone interact. energy: -0.097 local terms energy: -169.527459 where: bonds (distance) C4'-P energy: -31.696 bonds (distance) P-C4' energy: -31.738 flat angles C4'-P-C4' energy: -38.324 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -44.676 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -516.352535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.352535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.889231 (E_RNA) where: Base-Base interactions energy: -351.442 where: short stacking energy: -159.696 Base-Backbone interact. energy: -0.770 local terms energy: -164.676997 where: bonds (distance) C4'-P energy: -31.440 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -40.479 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -43.635 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -512.235045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.235045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.273459 (E_RNA) where: Base-Base interactions energy: -355.851 where: short stacking energy: -145.722 Base-Backbone interact. energy: -0.292 local terms energy: -156.130643 where: bonds (distance) C4'-P energy: -24.966 bonds (distance) P-C4' energy: -30.479 flat angles C4'-P-C4' energy: -37.784 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -41.402 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -400.635836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.635836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.721046 (E_RNA) where: Base-Base interactions energy: -256.193 where: short stacking energy: -102.516 Base-Backbone interact. energy: -0.301 local terms energy: -144.226400 where: bonds (distance) C4'-P energy: -33.541 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -26.900 flat angles P-C4'-P energy: -27.615 tors. eta vs tors. theta energy: -27.595 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: 7, replica: 8 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -369.783521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.783521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.215686 (E_RNA) where: Base-Base interactions energy: -236.808 where: short stacking energy: -113.379 Base-Backbone interact. energy: -0.160 local terms energy: -133.247535 where: bonds (distance) C4'-P energy: -30.747 bonds (distance) P-C4' energy: -33.081 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -20.960 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -338.401244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.401244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.906805 (E_RNA) where: Base-Base interactions energy: -208.787 where: short stacking energy: -95.526 Base-Backbone interact. energy: 0.704 local terms energy: -130.823460 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -38.826 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -17.678 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -339.118231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.118231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.391617 (E_RNA) where: Base-Base interactions energy: -213.358 where: short stacking energy: -87.151 Base-Backbone interact. energy: -0.326 local terms energy: -125.707339 where: bonds (distance) C4'-P energy: -30.032 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -35.394 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -13.883 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -321.461400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.461400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.952507 (E_RNA) where: Base-Base interactions energy: -198.609 where: short stacking energy: -96.379 Base-Backbone interact. energy: 0.648 local terms energy: -124.991575 where: bonds (distance) C4'-P energy: -32.839 bonds (distance) P-C4' energy: -30.726 flat angles C4'-P-C4' energy: -23.754 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -19.018 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: 1, replica: 5 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -560.922530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.922530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.972377 (E_RNA) where: Base-Base interactions energy: -381.799 where: short stacking energy: -173.373 Base-Backbone interact. energy: -0.846 local terms energy: -178.328294 where: bonds (distance) C4'-P energy: -31.032 bonds (distance) P-C4' energy: -35.452 flat angles C4'-P-C4' energy: -38.361 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -49.259 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: 9 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -553.116342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.116342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.439862 (E_RNA) where: Base-Base interactions energy: -376.770 where: short stacking energy: -162.806 Base-Backbone interact. energy: -1.019 local terms energy: -175.651300 where: bonds (distance) C4'-P energy: -32.939 bonds (distance) P-C4' energy: -37.610 flat angles C4'-P-C4' energy: -37.198 flat angles P-C4'-P energy: -27.745 tors. eta vs tors. theta energy: -40.160 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -528.224342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.224342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.306914 (E_RNA) where: Base-Base interactions energy: -365.210 where: short stacking energy: -141.753 Base-Backbone interact. energy: 1.131 local terms energy: -164.228007 where: bonds (distance) C4'-P energy: -34.482 bonds (distance) P-C4' energy: -39.076 flat angles C4'-P-C4' energy: -35.539 flat angles P-C4'-P energy: -20.883 tors. eta vs tors. theta energy: -34.248 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -530.802346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.802346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.924773 (E_RNA) where: Base-Base interactions energy: -358.234 where: short stacking energy: -157.356 Base-Backbone interact. energy: -0.014 local terms energy: -172.677028 where: bonds (distance) C4'-P energy: -33.140 bonds (distance) P-C4' energy: -35.065 flat angles C4'-P-C4' energy: -37.467 flat angles P-C4'-P energy: -17.169 tors. eta vs tors. theta energy: -49.836 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -492.598164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.598164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.817071 (E_RNA) where: Base-Base interactions energy: -346.065 where: short stacking energy: -151.737 Base-Backbone interact. energy: -0.184 local terms energy: -146.567308 where: bonds (distance) C4'-P energy: -20.281 bonds (distance) P-C4' energy: -34.180 flat angles C4'-P-C4' energy: -36.564 flat angles P-C4'-P energy: -12.651 tors. eta vs tors. theta energy: -42.892 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -388.991750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.991750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.460543 (E_RNA) where: Base-Base interactions energy: -246.987 where: short stacking energy: -98.019 Base-Backbone interact. energy: -0.377 local terms energy: -142.097241 where: bonds (distance) C4'-P energy: -29.935 bonds (distance) P-C4' energy: -32.239 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -28.112 tors. eta vs tors. theta energy: -18.960 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: 7, replica: 8 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -361.740122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.740122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.867356 (E_RNA) where: Base-Base interactions energy: -230.208 where: short stacking energy: -113.829 Base-Backbone interact. energy: 0.313 local terms energy: -131.972754 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -28.227 flat angles C4'-P-C4' energy: -34.079 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -24.596 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: 8, replica: 1 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -353.777903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.777903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.865804 (E_RNA) where: Base-Base interactions energy: -229.098 where: short stacking energy: -104.225 Base-Backbone interact. energy: 0.062 local terms energy: -124.829528 where: bonds (distance) C4'-P energy: -25.707 bonds (distance) P-C4' energy: -22.612 flat angles C4'-P-C4' energy: -26.796 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -25.618 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: 9, replica: 2 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -351.594805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.594805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.756005 (E_RNA) where: Base-Base interactions energy: -228.880 where: short stacking energy: -91.518 Base-Backbone interact. energy: -0.341 local terms energy: -122.534939 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -26.666 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -21.452 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: 10, replica: 7 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -316.082418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.082418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.210294 (E_RNA) where: Base-Base interactions energy: -207.593 where: short stacking energy: -94.184 Base-Backbone interact. energy: -0.220 local terms energy: -108.397622 where: bonds (distance) C4'-P energy: -19.798 bonds (distance) P-C4' energy: -29.912 flat angles C4'-P-C4' energy: -26.140 flat angles P-C4'-P energy: -10.717 tors. eta vs tors. theta energy: -21.830 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: 1, replica: 9 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -576.671935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.671935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.715366 (E_RNA) where: Base-Base interactions energy: -394.799 where: short stacking energy: -170.289 Base-Backbone interact. energy: -0.448 local terms energy: -181.468135 where: bonds (distance) C4'-P energy: -35.345 bonds (distance) P-C4' energy: -35.112 flat angles C4'-P-C4' energy: -35.924 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -50.843 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: 5 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -548.506280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.506280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.581738 (E_RNA) where: Base-Base interactions energy: -378.172 where: short stacking energy: -168.226 Base-Backbone interact. energy: -1.106 local terms energy: -169.303221 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -37.375 flat angles C4'-P-C4' energy: -34.155 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -46.997 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -522.770980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.770980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.086023 (E_RNA) where: Base-Base interactions energy: -360.557 where: short stacking energy: -155.691 Base-Backbone interact. energy: -0.777 local terms energy: -161.752023 where: bonds (distance) C4'-P energy: -30.026 bonds (distance) P-C4' energy: -34.148 flat angles C4'-P-C4' energy: -33.990 flat angles P-C4'-P energy: -26.706 tors. eta vs tors. theta energy: -36.883 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: 350 Temperature: 1.050000 Total energy: -519.508230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.508230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.514919 (E_RNA) where: Base-Base interactions energy: -356.205 where: short stacking energy: -161.415 Base-Backbone interact. energy: -0.522 local terms energy: -162.788512 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -33.756 flat angles C4'-P-C4' energy: -39.831 flat angles P-C4'-P energy: -17.602 tors. eta vs tors. theta energy: -45.093 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -508.631081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.631081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.781513 (E_RNA) where: Base-Base interactions energy: -351.558 where: short stacking energy: -153.110 Base-Backbone interact. energy: -0.528 local terms energy: -156.695849 where: bonds (distance) C4'-P energy: -29.699 bonds (distance) P-C4' energy: -32.501 flat angles C4'-P-C4' energy: -38.606 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -36.985 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -384.849753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.849753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.204787 (E_RNA) where: Base-Base interactions energy: -240.329 where: short stacking energy: -95.673 Base-Backbone interact. energy: -0.403 local terms energy: -144.472501 where: bonds (distance) C4'-P energy: -36.135 bonds (distance) P-C4' energy: -35.763 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -26.858 tors. eta vs tors. theta energy: -14.793 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -376.393078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.393078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.877539 (E_RNA) where: Base-Base interactions energy: -231.201 where: short stacking energy: -105.358 Base-Backbone interact. energy: 0.879 local terms energy: -146.555256 where: bonds (distance) C4'-P energy: -29.813 bonds (distance) P-C4' energy: -34.168 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -26.982 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: 8, replica: 1 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -356.906712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.906712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.982878 (E_RNA) where: Base-Base interactions energy: -219.144 where: short stacking energy: -93.636 Base-Backbone interact. energy: 0.317 local terms energy: -138.155217 where: bonds (distance) C4'-P energy: -27.226 bonds (distance) P-C4' energy: -34.077 flat angles C4'-P-C4' energy: -38.139 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -17.833 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: 9, replica: 7 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -351.315033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.315033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.406305 (E_RNA) where: Base-Base interactions energy: -216.334 where: short stacking energy: -101.840 Base-Backbone interact. energy: -0.637 local terms energy: -134.435055 where: bonds (distance) C4'-P energy: -27.114 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -34.459 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -23.854 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -316.985892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.985892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.083115 (E_RNA) where: Base-Base interactions energy: -196.796 where: short stacking energy: -84.865 Base-Backbone interact. energy: -0.349 local terms energy: -120.937249 where: bonds (distance) C4'-P energy: -22.271 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -37.364 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -11.688 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: 1, replica: 9 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -572.758400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.758400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.308121 (E_RNA) where: Base-Base interactions energy: -381.426 where: short stacking energy: -166.151 Base-Backbone interact. energy: -0.148 local terms energy: -191.734102 where: bonds (distance) C4'-P energy: -36.868 bonds (distance) P-C4' energy: -38.325 flat angles C4'-P-C4' energy: -39.041 flat angles P-C4'-P energy: -27.991 tors. eta vs tors. theta energy: -49.509 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: 2, replica: 6 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -556.575393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.575393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.665970 (E_RNA) where: Base-Base interactions energy: -385.480 where: short stacking energy: -162.479 Base-Backbone interact. energy: -0.651 local terms energy: -170.534514 where: bonds (distance) C4'-P energy: -36.514 bonds (distance) P-C4' energy: -31.012 flat angles C4'-P-C4' energy: -38.292 flat angles P-C4'-P energy: -25.342 tors. eta vs tors. theta energy: -39.374 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -552.379940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.379940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.804642 (E_RNA) where: Base-Base interactions energy: -381.294 where: short stacking energy: -175.255 Base-Backbone interact. energy: -0.096 local terms energy: -171.414875 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -30.241 flat angles C4'-P-C4' energy: -40.541 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -49.147 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: 4, replica: 3 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -521.829357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.829357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.947882 (E_RNA) where: Base-Base interactions energy: -353.801 where: short stacking energy: -155.471 Base-Backbone interact. energy: -0.161 local terms energy: -167.985320 where: bonds (distance) C4'-P energy: -30.347 bonds (distance) P-C4' energy: -32.507 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -48.073 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -493.857710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.857710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.987453 (E_RNA) where: Base-Base interactions energy: -336.099 where: short stacking energy: -148.903 Base-Backbone interact. energy: -0.911 local terms energy: -156.976853 where: bonds (distance) C4'-P energy: -29.654 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -34.308 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -46.316 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: 10 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -357.696936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.696936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.718863 (E_RNA) where: Base-Base interactions energy: -218.908 where: short stacking energy: -89.140 Base-Backbone interact. energy: -1.081 local terms energy: -137.729978 where: bonds (distance) C4'-P energy: -39.762 bonds (distance) P-C4' energy: -32.112 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -12.207 tors. eta vs tors. theta energy: -22.834 Dist. restrs. and SS energy: 0.022 (S_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: 351 Temperature: 1.200000 Total energy: -371.114952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.114952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.865923 (E_RNA) where: Base-Base interactions energy: -235.833 where: short stacking energy: -105.564 Base-Backbone interact. energy: -0.105 local terms energy: -135.927880 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -30.792 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -27.159 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -328.999191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.999191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.478839 (E_RNA) where: Base-Base interactions energy: -209.797 where: short stacking energy: -105.651 Base-Backbone interact. energy: 0.198 local terms energy: -119.879693 where: bonds (distance) C4'-P energy: -29.783 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -25.735 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: -19.154 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: 9, replica: 7 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -326.934723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.934723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.603587 (E_RNA) where: Base-Base interactions energy: -194.245 where: short stacking energy: -86.010 Base-Backbone interact. energy: 2.877 local terms energy: -136.235672 where: bonds (distance) C4'-P energy: -32.668 bonds (distance) P-C4' energy: -32.027 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -18.868 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -334.799549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.799549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.995891 (E_RNA) where: Base-Base interactions energy: -219.489 where: short stacking energy: -107.563 Base-Backbone interact. energy: 2.498 local terms energy: -118.004541 where: bonds (distance) C4'-P energy: -25.305 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -14.036 tors. eta vs tors. theta energy: -23.212 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: 1, replica: 9 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -551.913005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.913005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.922314 (E_RNA) where: Base-Base interactions energy: -383.891 where: short stacking energy: -180.632 Base-Backbone interact. energy: -0.021 local terms energy: -168.010234 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -30.588 flat angles C4'-P-C4' energy: -40.185 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -51.165 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -551.200231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.200231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.251149 (E_RNA) where: Base-Base interactions energy: -381.355 where: short stacking energy: -174.262 Base-Backbone interact. energy: -0.425 local terms energy: -169.471456 where: bonds (distance) C4'-P energy: -31.223 bonds (distance) P-C4' energy: -35.833 flat angles C4'-P-C4' energy: -35.742 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -44.652 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -548.748039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.748039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.841244 (E_RNA) where: Base-Base interactions energy: -376.892 where: short stacking energy: -168.757 Base-Backbone interact. energy: -0.596 local terms energy: -171.353415 where: bonds (distance) C4'-P energy: -30.469 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -36.192 flat angles P-C4'-P energy: -25.864 tors. eta vs tors. theta energy: -49.624 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -531.108072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.108072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.254201 (E_RNA) where: Base-Base interactions energy: -358.915 where: short stacking energy: -166.984 Base-Backbone interact. energy: -0.083 local terms energy: -172.256043 where: bonds (distance) C4'-P energy: -28.595 bonds (distance) P-C4' energy: -32.240 flat angles C4'-P-C4' energy: -36.949 flat angles P-C4'-P energy: -26.435 tors. eta vs tors. theta energy: -48.038 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -467.664514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.664514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.936102 (E_RNA) where: Base-Base interactions energy: -314.762 where: short stacking energy: -140.903 Base-Backbone interact. energy: -0.191 local terms energy: -152.982981 where: bonds (distance) C4'-P energy: -29.416 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -40.079 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -367.876955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.876955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.271749 (E_RNA) where: Base-Base interactions energy: -234.629 where: short stacking energy: -109.951 Base-Backbone interact. energy: 1.206 local terms energy: -134.848195 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -34.805 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -20.951 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: 7, replica: 1 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -350.574223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.574223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.671534 (E_RNA) where: Base-Base interactions energy: -215.756 where: short stacking energy: -98.378 Base-Backbone interact. energy: -0.448 local terms energy: -134.466872 where: bonds (distance) C4'-P energy: -28.744 bonds (distance) P-C4' energy: -34.848 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -18.147 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: 8, replica: 8 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -348.625962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.625962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.988876 (E_RNA) where: Base-Base interactions energy: -209.260 where: short stacking energy: -98.325 Base-Backbone interact. energy: -0.225 local terms energy: -139.504316 where: bonds (distance) C4'-P energy: -36.502 bonds (distance) P-C4' energy: -32.280 flat angles C4'-P-C4' energy: -26.247 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -21.426 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: 9, replica: 2 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -331.853371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.853371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.001922 (E_RNA) where: Base-Base interactions energy: -218.005 where: short stacking energy: -102.685 Base-Backbone interact. energy: 1.822 local terms energy: -115.819249 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -19.779 flat angles C4'-P-C4' energy: -33.999 flat angles P-C4'-P energy: -15.279 tors. eta vs tors. theta energy: -24.631 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: 10, replica: 7 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -326.337754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.337754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.544332 (E_RNA) where: Base-Base interactions energy: -207.221 where: short stacking energy: -100.342 Base-Backbone interact. energy: -0.227 local terms energy: -119.096346 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -27.069 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -25.831 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: 1, replica: 9 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -575.196566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.196566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.261529 (E_RNA) where: Base-Base interactions energy: -392.922 where: short stacking energy: -177.460 Base-Backbone interact. energy: -0.160 local terms energy: -182.180273 where: bonds (distance) C4'-P energy: -35.693 bonds (distance) P-C4' energy: -34.393 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -28.961 tors. eta vs tors. theta energy: -51.561 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: 5 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -568.751442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.751442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.054782 (E_RNA) where: Base-Base interactions energy: -393.972 where: short stacking energy: -178.222 Base-Backbone interact. energy: 0.771 local terms energy: -175.853478 where: bonds (distance) C4'-P energy: -37.104 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -37.799 flat angles P-C4'-P energy: -18.649 tors. eta vs tors. theta energy: -51.310 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -544.858570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.858570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.954528 (E_RNA) where: Base-Base interactions energy: -378.377 where: short stacking energy: -168.172 Base-Backbone interact. energy: 0.113 local terms energy: -166.690329 where: bonds (distance) C4'-P energy: -29.542 bonds (distance) P-C4' energy: -35.082 flat angles C4'-P-C4' energy: -36.502 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -43.256 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -533.135862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.135862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.560856 (E_RNA) where: Base-Base interactions energy: -370.063 where: short stacking energy: -164.262 Base-Backbone interact. energy: -0.711 local terms energy: -162.787223 where: bonds (distance) C4'-P energy: -27.992 bonds (distance) P-C4' energy: -32.773 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -26.391 tors. eta vs tors. theta energy: -46.996 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: 5, replica: 4 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -463.759382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.759382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.881472 (E_RNA) where: Base-Base interactions energy: -314.185 where: short stacking energy: -132.326 Base-Backbone interact. energy: 1.838 local terms energy: -151.534307 where: bonds (distance) C4'-P energy: -33.011 bonds (distance) P-C4' energy: -33.941 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -33.615 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -387.381887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.381887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.414749 (E_RNA) where: Base-Base interactions energy: -240.411 where: short stacking energy: -116.720 Base-Backbone interact. energy: -1.226 local terms energy: -145.777207 where: bonds (distance) C4'-P energy: -33.256 bonds (distance) P-C4' energy: -30.426 flat angles C4'-P-C4' energy: -35.059 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -23.266 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -355.061524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.061524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.464748 (E_RNA) where: Base-Base interactions energy: -223.240 where: short stacking energy: -111.840 Base-Backbone interact. energy: 0.850 local terms energy: -133.074604 where: bonds (distance) C4'-P energy: -34.518 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -23.585 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -27.502 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -354.370979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.370979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.639131 (E_RNA) where: Base-Base interactions energy: -239.608 where: short stacking energy: -96.855 Base-Backbone interact. energy: 0.907 local terms energy: -115.938396 where: bonds (distance) C4'-P energy: -28.948 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -9.279 tors. eta vs tors. theta energy: -22.134 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: 9, replica: 8 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -350.236233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.236233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.338629 (E_RNA) where: Base-Base interactions energy: -221.122 where: short stacking energy: -103.743 Base-Backbone interact. energy: -0.228 local terms energy: -128.989557 where: bonds (distance) C4'-P energy: -32.027 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: -23.613 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: 10, replica: 7 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -329.283406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.283406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.708869 (E_RNA) where: Base-Base interactions energy: -207.614 where: short stacking energy: -96.830 Base-Backbone interact. energy: -1.119 local terms energy: -120.976028 where: bonds (distance) C4'-P energy: -29.168 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -26.811 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -17.048 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: 1, replica: 5 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -570.367293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.367293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.482246 (E_RNA) where: Base-Base interactions energy: -398.661 where: short stacking energy: -172.888 Base-Backbone interact. energy: -0.004 local terms energy: -171.816897 where: bonds (distance) C4'-P energy: -27.852 bonds (distance) P-C4' energy: -36.401 flat angles C4'-P-C4' energy: -35.586 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -50.231 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -567.421198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.421198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.843804 (E_RNA) where: Base-Base interactions energy: -397.547 where: short stacking energy: -180.108 Base-Backbone interact. energy: -0.041 local terms energy: -170.254985 where: bonds (distance) C4'-P energy: -27.052 bonds (distance) P-C4' energy: -29.982 flat angles C4'-P-C4' energy: -34.993 flat angles P-C4'-P energy: -27.083 tors. eta vs tors. theta energy: -51.145 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: 354 Temperature: 1.000000 Total energy: -537.366400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.366400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.370185 (E_RNA) where: Base-Base interactions energy: -374.428 where: short stacking energy: -154.704 Base-Backbone interact. energy: -1.401 local terms energy: -161.541278 where: bonds (distance) C4'-P energy: -29.091 bonds (distance) P-C4' energy: -34.667 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -25.150 tors. eta vs tors. theta energy: -42.125 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -519.792953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.792953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.836278 (E_RNA) where: Base-Base interactions energy: -363.193 where: short stacking energy: -159.991 Base-Backbone interact. energy: -0.361 local terms energy: -156.282508 where: bonds (distance) C4'-P energy: -16.593 bonds (distance) P-C4' energy: -37.633 flat angles C4'-P-C4' energy: -35.645 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -43.335 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: 5, replica: 4 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -449.814181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.814181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.930750 (E_RNA) where: Base-Base interactions energy: -305.865 where: short stacking energy: -130.999 Base-Backbone interact. energy: -0.119 local terms energy: -143.946298 where: bonds (distance) C4'-P energy: -27.255 bonds (distance) P-C4' energy: -35.140 flat angles C4'-P-C4' energy: -34.181 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -28.535 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -386.675945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.675945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.935146 (E_RNA) where: Base-Base interactions energy: -250.177 where: short stacking energy: -118.147 Base-Backbone interact. energy: -0.805 local terms energy: -135.952354 where: bonds (distance) C4'-P energy: -26.762 bonds (distance) P-C4' energy: -31.904 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -28.234 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: 7, replica: 2 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -361.488809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.488809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.616553 (E_RNA) where: Base-Base interactions energy: -226.885 where: short stacking energy: -105.406 Base-Backbone interact. energy: -0.167 local terms energy: -134.563958 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -35.655 flat angles C4'-P-C4' energy: -34.169 flat angles P-C4'-P energy: -12.370 tors. eta vs tors. theta energy: -26.127 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -382.589430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.589430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.670727 (E_RNA) where: Base-Base interactions energy: -241.883 where: short stacking energy: -105.799 Base-Backbone interact. energy: 0.233 local terms energy: -141.019870 where: bonds (distance) C4'-P energy: -34.791 bonds (distance) P-C4' energy: -30.920 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -21.295 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -339.281500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.281500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.480592 (E_RNA) where: Base-Base interactions energy: -212.862 where: short stacking energy: -98.001 Base-Backbone interact. energy: -0.850 local terms energy: -125.768500 where: bonds (distance) C4'-P energy: -18.181 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -35.621 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -22.273 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: 10, replica: 7 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -338.412662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.412662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.607060 (E_RNA) where: Base-Base interactions energy: -226.482 where: short stacking energy: -85.182 Base-Backbone interact. energy: 1.678 local terms energy: -113.803215 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -32.054 flat angles C4'-P-C4' energy: -25.461 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -10.996 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: 1, replica: 5 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -580.882719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.882719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.985718 (E_RNA) where: Base-Base interactions energy: -402.691 where: short stacking energy: -175.035 Base-Backbone interact. energy: -0.135 local terms energy: -178.159923 where: bonds (distance) C4'-P energy: -34.380 bonds (distance) P-C4' energy: -30.802 flat angles C4'-P-C4' energy: -36.486 flat angles P-C4'-P energy: -25.826 tors. eta vs tors. theta energy: -50.666 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -565.214268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.214268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.378784 (E_RNA) where: Base-Base interactions energy: -378.625 where: short stacking energy: -172.968 Base-Backbone interact. energy: 0.174 local terms energy: -186.927808 where: bonds (distance) C4'-P energy: -33.883 bonds (distance) P-C4' energy: -36.073 flat angles C4'-P-C4' energy: -39.005 flat angles P-C4'-P energy: -26.868 tors. eta vs tors. theta energy: -51.099 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -518.776864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.776864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.055370 (E_RNA) where: Base-Base interactions energy: -359.107 where: short stacking energy: -147.901 Base-Backbone interact. energy: -0.241 local terms energy: -159.707370 where: bonds (distance) C4'-P energy: -36.591 bonds (distance) P-C4' energy: -29.704 flat angles C4'-P-C4' energy: -36.041 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -34.930 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: 3 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -513.927590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.927590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.024568 (E_RNA) where: Base-Base interactions energy: -340.317 where: short stacking energy: -158.988 Base-Backbone interact. energy: -0.022 local terms energy: -173.685456 where: bonds (distance) C4'-P energy: -33.707 bonds (distance) P-C4' energy: -38.267 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -47.195 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -478.475080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.475080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.493456 (E_RNA) where: Base-Base interactions energy: -315.403 where: short stacking energy: -152.473 Base-Backbone interact. energy: -0.496 local terms energy: -162.593868 where: bonds (distance) C4'-P energy: -33.862 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -48.027 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -361.490744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.490744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.663074 (E_RNA) where: Base-Base interactions energy: -220.896 where: short stacking energy: -98.460 Base-Backbone interact. energy: -0.061 local terms energy: -140.706009 where: bonds (distance) C4'-P energy: -23.297 bonds (distance) P-C4' energy: -33.070 flat angles C4'-P-C4' energy: -34.223 flat angles P-C4'-P energy: -25.091 tors. eta vs tors. theta energy: -25.025 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -356.505175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.505175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.551978 (E_RNA) where: Base-Base interactions energy: -225.614 where: short stacking energy: -107.533 Base-Backbone interact. energy: -0.183 local terms energy: -130.754246 where: bonds (distance) C4'-P energy: -31.912 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -24.273 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: 8, replica: 8 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -344.805668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.805668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.073189 (E_RNA) where: Base-Base interactions energy: -216.055 where: short stacking energy: -102.906 Base-Backbone interact. energy: -0.366 local terms energy: -128.652315 where: bonds (distance) C4'-P energy: -25.342 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -26.797 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: 9, replica: 10 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -339.280452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.280452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.121532 (E_RNA) where: Base-Base interactions energy: -216.709 where: short stacking energy: -100.123 Base-Backbone interact. energy: -0.897 local terms energy: -122.516132 where: bonds (distance) C4'-P energy: -30.357 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -22.392 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -23.337 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: 10, replica: 7 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -325.514963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.514963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.741265 (E_RNA) where: Base-Base interactions energy: -212.443 where: short stacking energy: -100.015 Base-Backbone interact. energy: 1.129 local terms energy: -114.427992 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -31.722 flat angles C4'-P-C4' energy: -26.262 flat angles P-C4'-P energy: -15.591 tors. eta vs tors. theta energy: -18.541 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: 1, replica: 5 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -578.220792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.220792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.289712 (E_RNA) where: Base-Base interactions energy: -392.203 where: short stacking energy: -173.136 Base-Backbone interact. energy: 1.927 local terms energy: -188.013635 where: bonds (distance) C4'-P energy: -34.094 bonds (distance) P-C4' energy: -36.541 flat angles C4'-P-C4' energy: -39.537 flat angles P-C4'-P energy: -27.963 tors. eta vs tors. theta energy: -49.879 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: 356 Temperature: 0.950000 Total energy: -559.738324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.738324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.004555 (E_RNA) where: Base-Base interactions energy: -381.665 where: short stacking energy: -166.771 Base-Backbone interact. energy: -0.019 local terms energy: -178.320104 where: bonds (distance) C4'-P energy: -29.785 bonds (distance) P-C4' energy: -35.571 flat angles C4'-P-C4' energy: -38.935 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -50.350 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: 6 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -525.403640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.403640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.501076 (E_RNA) where: Base-Base interactions energy: -361.706 where: short stacking energy: -148.139 Base-Backbone interact. energy: -1.187 local terms energy: -162.607723 where: bonds (distance) C4'-P energy: -35.187 bonds (distance) P-C4' energy: -32.033 flat angles C4'-P-C4' energy: -33.456 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -40.805 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -492.740624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.740624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.763307 (E_RNA) where: Base-Base interactions energy: -333.385 where: short stacking energy: -141.803 Base-Backbone interact. energy: -0.448 local terms energy: -158.929668 where: bonds (distance) C4'-P energy: -31.639 bonds (distance) P-C4' energy: -32.038 flat angles C4'-P-C4' energy: -34.651 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -41.979 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -489.365941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.365941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.441325 (E_RNA) where: Base-Base interactions energy: -326.236 where: short stacking energy: -146.454 Base-Backbone interact. energy: -0.016 local terms energy: -163.188619 where: bonds (distance) C4'-P energy: -22.754 bonds (distance) P-C4' energy: -35.474 flat angles C4'-P-C4' energy: -36.920 flat angles P-C4'-P energy: -25.306 tors. eta vs tors. theta energy: -42.734 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: 6, replica: 2 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -367.777831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.777831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.207621 (E_RNA) where: Base-Base interactions energy: -225.969 where: short stacking energy: -111.234 Base-Backbone interact. energy: -1.265 local terms energy: -140.973500 where: bonds (distance) C4'-P energy: -34.187 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -35.269 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: -29.451 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -366.392238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.392238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.674017 (E_RNA) where: Base-Base interactions energy: -233.999 where: short stacking energy: -118.582 Base-Backbone interact. energy: 0.831 local terms energy: -133.505917 where: bonds (distance) C4'-P energy: -26.299 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -25.645 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -30.215 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: 8, replica: 8 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -353.973233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.973233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.132670 (E_RNA) where: Base-Base interactions energy: -221.180 where: short stacking energy: -101.034 Base-Backbone interact. energy: -2.156 local terms energy: -130.796910 where: bonds (distance) C4'-P energy: -28.984 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -25.433 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: 9, replica: 10 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -363.852292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.852292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.981942 (E_RNA) where: Base-Base interactions energy: -235.722 where: short stacking energy: -95.981 Base-Backbone interact. energy: -0.562 local terms energy: -127.697953 where: bonds (distance) C4'-P energy: -38.165 bonds (distance) P-C4' energy: -20.431 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -15.983 tors. eta vs tors. theta energy: -22.078 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -334.694633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.694633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.911964 (E_RNA) where: Base-Base interactions energy: -197.462 where: short stacking energy: -94.841 Base-Backbone interact. energy: -0.752 local terms energy: -136.698638 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -31.039 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -27.136 tors. eta vs tors. theta energy: -17.710 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: 1, replica: 5 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -574.964076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.964076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.086147 (E_RNA) where: Base-Base interactions energy: -399.932 where: short stacking energy: -184.216 Base-Backbone interact. energy: 0.568 local terms energy: -175.721698 where: bonds (distance) C4'-P energy: -32.567 bonds (distance) P-C4' energy: -38.127 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -51.814 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -535.042574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.042574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.169971 (E_RNA) where: Base-Base interactions energy: -367.795 where: short stacking energy: -157.203 Base-Backbone interact. energy: -0.382 local terms energy: -166.993102 where: bonds (distance) C4'-P energy: -36.076 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -35.663 flat angles P-C4'-P energy: -28.707 tors. eta vs tors. theta energy: -38.991 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: 9 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -554.977101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.977101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.997743 (E_RNA) where: Base-Base interactions energy: -377.966 where: short stacking energy: -174.240 Base-Backbone interact. energy: -0.799 local terms energy: -176.232828 where: bonds (distance) C4'-P energy: -31.790 bonds (distance) P-C4' energy: -30.017 flat angles C4'-P-C4' energy: -37.076 flat angles P-C4'-P energy: -27.607 tors. eta vs tors. theta energy: -49.742 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -498.962789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.962789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.047609 (E_RNA) where: Base-Base interactions energy: -330.273 where: short stacking energy: -154.953 Base-Backbone interact. energy: -0.830 local terms energy: -167.944840 where: bonds (distance) C4'-P energy: -28.178 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -34.249 flat angles P-C4'-P energy: -28.787 tors. eta vs tors. theta energy: -48.758 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: 5, replica: 3 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -497.083055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.083055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.486154 (E_RNA) where: Base-Base interactions energy: -336.008 where: short stacking energy: -140.503 Base-Backbone interact. energy: -0.045 local terms energy: -161.432544 where: bonds (distance) C4'-P energy: -29.510 bonds (distance) P-C4' energy: -32.738 flat angles C4'-P-C4' energy: -33.708 flat angles P-C4'-P energy: -25.410 tors. eta vs tors. theta energy: -40.067 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: 357 Temperature: 1.150000 Total energy: -371.050007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.050007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.507695 (E_RNA) where: Base-Base interactions energy: -237.633 where: short stacking energy: -120.306 Base-Backbone interact. energy: -0.811 local terms energy: -133.063865 where: bonds (distance) C4'-P energy: -29.843 bonds (distance) P-C4' energy: -34.211 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -13.008 tors. eta vs tors. theta energy: -23.912 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -362.678368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.678368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.921060 (E_RNA) where: Base-Base interactions energy: -225.390 where: short stacking energy: -102.309 Base-Backbone interact. energy: -1.332 local terms energy: -136.199599 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -28.271 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -380.241674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.241674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.505722 (E_RNA) where: Base-Base interactions energy: -237.655 where: short stacking energy: -102.571 Base-Backbone interact. energy: 0.352 local terms energy: -143.202934 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -31.876 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -30.164 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: 9, replica: 8 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -374.515416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.515416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.780140 (E_RNA) where: Base-Base interactions energy: -248.502 where: short stacking energy: -93.285 Base-Backbone interact. energy: 2.548 local terms energy: -128.826434 where: bonds (distance) C4'-P energy: -33.173 bonds (distance) P-C4' energy: -30.057 flat angles C4'-P-C4' energy: -18.041 flat angles P-C4'-P energy: -25.742 tors. eta vs tors. theta energy: -21.813 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: 10, replica: 7 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -321.845344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.845344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.430237 (E_RNA) where: Base-Base interactions energy: -202.042 where: short stacking energy: -85.045 Base-Backbone interact. energy: -0.247 local terms energy: -120.140774 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -31.102 flat angles C4'-P-C4' energy: -25.486 flat angles P-C4'-P energy: -14.945 tors. eta vs tors. theta energy: -19.350 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: 1, replica: 5 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -575.699997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.699997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.867856 (E_RNA) where: Base-Base interactions energy: -396.915 where: short stacking energy: -177.274 Base-Backbone interact. energy: -0.788 local terms energy: -178.164189 where: bonds (distance) C4'-P energy: -28.165 bonds (distance) P-C4' energy: -33.115 flat angles C4'-P-C4' energy: -37.075 flat angles P-C4'-P energy: -26.526 tors. eta vs tors. theta energy: -53.283 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: 358 Temperature: 0.950000 Total energy: -542.554799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.554799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.019345 (E_RNA) where: Base-Base interactions energy: -371.958 where: short stacking energy: -157.519 Base-Backbone interact. energy: -1.040 local terms energy: -170.021549 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -33.976 flat angles C4'-P-C4' energy: -39.185 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -44.465 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -551.523000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.523000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.724225 (E_RNA) where: Base-Base interactions energy: -379.997 where: short stacking energy: -166.781 Base-Backbone interact. energy: -0.672 local terms energy: -171.055283 where: bonds (distance) C4'-P energy: -31.548 bonds (distance) P-C4' energy: -33.280 flat angles C4'-P-C4' energy: -34.996 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -49.093 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -467.498078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.498078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.642052 (E_RNA) where: Base-Base interactions energy: -302.180 where: short stacking energy: -146.701 Base-Backbone interact. energy: 1.875 local terms energy: -167.337145 where: bonds (distance) C4'-P energy: -28.668 bonds (distance) P-C4' energy: -29.817 flat angles C4'-P-C4' energy: -37.157 flat angles P-C4'-P energy: -27.213 tors. eta vs tors. theta energy: -44.482 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: 3 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -527.436488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.436488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.463116 (E_RNA) where: Base-Base interactions energy: -361.592 where: short stacking energy: -162.095 Base-Backbone interact. energy: -0.660 local terms energy: -165.210867 where: bonds (distance) C4'-P energy: -38.220 bonds (distance) P-C4' energy: -24.195 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -27.442 tors. eta vs tors. theta energy: -43.341 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: 6, replica: 1 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -377.637241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.637241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.646828 (E_RNA) where: Base-Base interactions energy: -244.755 where: short stacking energy: -124.215 Base-Backbone interact. energy: -1.003 local terms energy: -131.888816 where: bonds (distance) C4'-P energy: -19.424 bonds (distance) P-C4' energy: -31.771 flat angles C4'-P-C4' energy: -23.358 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -36.827 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -366.833021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.833021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.117506 (E_RNA) where: Base-Base interactions energy: -241.314 where: short stacking energy: -122.118 Base-Backbone interact. energy: 0.003 local terms energy: -125.807414 where: bonds (distance) C4'-P energy: -24.701 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -19.094 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -30.323 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -346.362169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.362169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.377442 (E_RNA) where: Base-Base interactions energy: -234.442 where: short stacking energy: -102.956 Base-Backbone interact. energy: -0.336 local terms energy: -111.599736 where: bonds (distance) C4'-P energy: -21.844 bonds (distance) P-C4' energy: -30.862 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -12.698 tors. eta vs tors. theta energy: -18.663 Dist. restrs. and SS energy: 0.015 (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: 7 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -346.962048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.962048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.013485 (E_RNA) where: Base-Base interactions energy: -233.067 where: short stacking energy: -104.736 Base-Backbone interact. energy: 1.101 local terms energy: -115.047480 where: bonds (distance) C4'-P energy: -28.968 bonds (distance) P-C4' energy: -16.310 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -15.393 tors. eta vs tors. theta energy: -23.709 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -330.765995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.765995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.083099 (E_RNA) where: Base-Base interactions energy: -207.531 where: short stacking energy: -101.368 Base-Backbone interact. energy: -0.239 local terms energy: -123.312696 where: bonds (distance) C4'-P energy: -22.983 bonds (distance) P-C4' energy: -29.045 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -18.605 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -570.947761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.947761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.947761 (E_RNA) where: Base-Base interactions energy: -387.462 where: short stacking energy: -178.814 Base-Backbone interact. energy: -0.011 local terms energy: -183.474978 where: bonds (distance) C4'-P energy: -32.975 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -41.379 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -57.946 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: 9 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -551.970453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.970453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.006380 (E_RNA) where: Base-Base interactions energy: -379.454 where: short stacking energy: -171.013 Base-Backbone interact. energy: -0.327 local terms energy: -172.225540 where: bonds (distance) C4'-P energy: -28.880 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -39.029 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -52.051 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -535.118285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.118285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.135356 (E_RNA) where: Base-Base interactions energy: -369.460 where: short stacking energy: -157.489 Base-Backbone interact. energy: -0.605 local terms energy: -165.070407 where: bonds (distance) C4'-P energy: -26.924 bonds (distance) P-C4' energy: -33.541 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -27.724 tors. eta vs tors. theta energy: -44.150 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -525.003594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.003594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.305922 (E_RNA) where: Base-Base interactions energy: -359.118 where: short stacking energy: -163.182 Base-Backbone interact. energy: -0.286 local terms energy: -165.902082 where: bonds (distance) C4'-P energy: -31.444 bonds (distance) P-C4' energy: -35.170 flat angles C4'-P-C4' energy: -35.184 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -40.583 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: 4 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -478.729100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.729100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.984678 (E_RNA) where: Base-Base interactions energy: -313.088 where: short stacking energy: -153.749 Base-Backbone interact. energy: -0.265 local terms energy: -165.632352 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -39.006 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -40.681 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -374.715172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.715172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.202084 (E_RNA) where: Base-Base interactions energy: -244.210 where: short stacking energy: -123.051 Base-Backbone interact. energy: -0.033 local terms energy: -130.958734 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -30.768 flat angles C4'-P-C4' energy: -23.700 flat angles P-C4'-P energy: -14.695 tors. eta vs tors. theta energy: -33.809 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -365.087852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.087852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.186244 (E_RNA) where: Base-Base interactions energy: -233.782 where: short stacking energy: -100.449 Base-Backbone interact. energy: -0.198 local terms energy: -131.206728 where: bonds (distance) C4'-P energy: -31.342 bonds (distance) P-C4' energy: -32.310 flat angles C4'-P-C4' energy: -26.417 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -18.059 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -354.054316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.054316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.188479 (E_RNA) where: Base-Base interactions energy: -218.001 where: short stacking energy: -95.208 Base-Backbone interact. energy: -0.168 local terms energy: -136.019581 where: bonds (distance) C4'-P energy: -30.248 bonds (distance) P-C4' energy: -33.680 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -17.618 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -360.538288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.538288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.760716 (E_RNA) where: Base-Base interactions energy: -236.388 where: short stacking energy: -109.138 Base-Backbone interact. energy: -0.366 local terms energy: -124.007403 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -21.515 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: 10, replica: 8 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -325.815426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.815426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.936852 (E_RNA) where: Base-Base interactions energy: -217.081 where: short stacking energy: -99.372 Base-Backbone interact. energy: 0.313 local terms energy: -109.169125 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -24.636 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: -20.644 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -590.185382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.185382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.466704 (E_RNA) where: Base-Base interactions energy: -410.968 where: short stacking energy: -186.471 Base-Backbone interact. energy: -0.120 local terms energy: -179.378553 where: bonds (distance) C4'-P energy: -32.980 bonds (distance) P-C4' energy: -32.710 flat angles C4'-P-C4' energy: -33.002 flat angles P-C4'-P energy: -26.284 tors. eta vs tors. theta energy: -54.403 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: 360 Temperature: 0.950000 Total energy: -559.390939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.390939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.520273 (E_RNA) where: Base-Base interactions energy: -379.364 where: short stacking energy: -170.817 Base-Backbone interact. energy: -0.273 local terms energy: -179.883411 where: bonds (distance) C4'-P energy: -32.794 bonds (distance) P-C4' energy: -34.750 flat angles C4'-P-C4' energy: -37.047 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -53.892 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: 6 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -539.193981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.193981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.315295 (E_RNA) where: Base-Base interactions energy: -359.495 where: short stacking energy: -146.219 Base-Backbone interact. energy: -0.999 local terms energy: -178.820505 where: bonds (distance) C4'-P energy: -31.151 bonds (distance) P-C4' energy: -35.896 flat angles C4'-P-C4' energy: -37.631 flat angles P-C4'-P energy: -30.317 tors. eta vs tors. theta energy: -43.825 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -523.233954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.233954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.279417 (E_RNA) where: Base-Base interactions energy: -359.578 where: short stacking energy: -162.042 Base-Backbone interact. energy: -0.201 local terms energy: -163.500101 where: bonds (distance) C4'-P energy: -33.422 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -33.455 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -50.521 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: 5, replica: 4 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -454.506338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.506338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.544656 (E_RNA) where: Base-Base interactions energy: -312.559 where: short stacking energy: -137.328 Base-Backbone interact. energy: 0.214 local terms energy: -142.200300 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -35.744 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -372.209357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.209357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.258489 (E_RNA) where: Base-Base interactions energy: -237.738 where: short stacking energy: -103.348 Base-Backbone interact. energy: -0.443 local terms energy: -134.077457 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -31.002 flat angles C4'-P-C4' energy: -34.300 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -25.094 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: 7, replica: 2 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -372.100114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.100114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.303771 (E_RNA) where: Base-Base interactions energy: -238.560 where: short stacking energy: -102.080 Base-Backbone interact. energy: -0.518 local terms energy: -133.226461 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -27.536 flat angles P-C4'-P energy: -26.809 tors. eta vs tors. theta energy: -24.430 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -348.676131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.676131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.877055 (E_RNA) where: Base-Base interactions energy: -216.652 where: short stacking energy: -110.135 Base-Backbone interact. energy: -0.816 local terms energy: -132.409438 where: bonds (distance) C4'-P energy: -29.199 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -26.591 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: 9, replica: 8 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -344.198130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.198130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.476677 (E_RNA) where: Base-Base interactions energy: -224.512 where: short stacking energy: -94.696 Base-Backbone interact. energy: 0.523 local terms energy: -120.487942 where: bonds (distance) C4'-P energy: -31.211 bonds (distance) P-C4' energy: -29.356 flat angles C4'-P-C4' energy: -24.755 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -15.032 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: 10, replica: 7 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -324.471288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.471288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.860525 (E_RNA) where: Base-Base interactions energy: -191.185 where: short stacking energy: -94.594 Base-Backbone interact. energy: 0.240 local terms energy: -133.916278 where: bonds (distance) C4'-P energy: -28.386 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -33.764 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -19.198 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -584.627055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.627055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.704982 (E_RNA) where: Base-Base interactions energy: -408.889 where: short stacking energy: -179.928 Base-Backbone interact. energy: 1.648 local terms energy: -177.464112 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -34.157 flat angles C4'-P-C4' energy: -33.159 flat angles P-C4'-P energy: -26.379 tors. eta vs tors. theta energy: -56.292 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -557.109244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.109244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.363916 (E_RNA) where: Base-Base interactions energy: -379.695 where: short stacking energy: -159.159 Base-Backbone interact. energy: -1.944 local terms energy: -175.725038 where: bonds (distance) C4'-P energy: -32.733 bonds (distance) P-C4' energy: -36.055 flat angles C4'-P-C4' energy: -38.353 flat angles P-C4'-P energy: -26.156 tors. eta vs tors. theta energy: -42.427 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -536.192542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.192542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.281451 (E_RNA) where: Base-Base interactions energy: -366.583 where: short stacking energy: -163.169 Base-Backbone interact. energy: -0.049 local terms energy: -169.649745 where: bonds (distance) C4'-P energy: -29.998 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -35.205 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -52.239 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -539.644446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.644446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.738107 (E_RNA) where: Base-Base interactions energy: -365.096 where: short stacking energy: -168.510 Base-Backbone interact. energy: -0.066 local terms energy: -174.576983 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -35.960 flat angles C4'-P-C4' energy: -36.757 flat angles P-C4'-P energy: -27.311 tors. eta vs tors. theta energy: -50.332 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -477.574199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.574199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.608026 (E_RNA) where: Base-Base interactions energy: -325.089 where: short stacking energy: -139.494 Base-Backbone interact. energy: 0.737 local terms energy: -153.255475 where: bonds (distance) C4'-P energy: -34.374 bonds (distance) P-C4' energy: -31.606 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -17.604 tors. eta vs tors. theta energy: -39.116 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: 6, replica: 2 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -394.379329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.379329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.729738 (E_RNA) where: Base-Base interactions energy: -255.673 where: short stacking energy: -132.305 Base-Backbone interact. energy: -0.631 local terms energy: -138.425984 where: bonds (distance) C4'-P energy: -26.080 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -34.343 flat angles P-C4'-P energy: -16.065 tors. eta vs tors. theta energy: -36.857 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -359.652294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.652294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.864758 (E_RNA) where: Base-Base interactions energy: -230.287 where: short stacking energy: -91.062 Base-Backbone interact. energy: -0.990 local terms energy: -128.587640 where: bonds (distance) C4'-P energy: -31.050 bonds (distance) P-C4' energy: -34.603 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -15.000 tors. eta vs tors. theta energy: -17.546 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -364.733491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.733491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.606464 (E_RNA) where: Base-Base interactions energy: -231.851 where: short stacking energy: -103.469 Base-Backbone interact. energy: -0.198 local terms energy: -133.556952 where: bonds (distance) C4'-P energy: -32.101 bonds (distance) P-C4' energy: -32.664 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -19.104 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: 9, replica: 1 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -330.530042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.530042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.756041 (E_RNA) where: Base-Base interactions energy: -212.055 where: short stacking energy: -102.851 Base-Backbone interact. energy: 0.674 local terms energy: -119.375363 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -25.624 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -15.524 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: 10, replica: 7 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -330.375801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.375801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.554512 (E_RNA) where: Base-Base interactions energy: -213.673 where: short stacking energy: -94.550 Base-Backbone interact. energy: -0.956 local terms energy: -115.924555 where: bonds (distance) C4'-P energy: -34.393 bonds (distance) P-C4' energy: -14.855 flat angles C4'-P-C4' energy: -36.418 flat angles P-C4'-P energy: -15.533 tors. eta vs tors. theta energy: -14.726 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -560.755138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.755138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.785677 (E_RNA) where: Base-Base interactions energy: -380.184 where: short stacking energy: -164.124 Base-Backbone interact. energy: -0.972 local terms energy: -179.629697 where: bonds (distance) C4'-P energy: -33.464 bonds (distance) P-C4' energy: -37.164 flat angles C4'-P-C4' energy: -41.904 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -43.739 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -561.518313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.518313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.563086 (E_RNA) where: Base-Base interactions energy: -382.679 where: short stacking energy: -170.313 Base-Backbone interact. energy: -0.024 local terms energy: -178.860536 where: bonds (distance) C4'-P energy: -28.891 bonds (distance) P-C4' energy: -37.983 flat angles C4'-P-C4' energy: -35.641 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -50.663 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: 3, replica: 3 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -547.605992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.605992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.904415 (E_RNA) where: Base-Base interactions energy: -368.764 where: short stacking energy: -175.387 Base-Backbone interact. energy: -0.295 local terms energy: -178.846167 where: bonds (distance) C4'-P energy: -30.292 bonds (distance) P-C4' energy: -33.268 flat angles C4'-P-C4' energy: -36.700 flat angles P-C4'-P energy: -26.701 tors. eta vs tors. theta energy: -51.885 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -530.455709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.455709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.838235 (E_RNA) where: Base-Base interactions energy: -361.720 where: short stacking energy: -169.307 Base-Backbone interact. energy: -1.396 local terms energy: -167.721715 where: bonds (distance) C4'-P energy: -33.857 bonds (distance) P-C4' energy: -27.838 flat angles C4'-P-C4' energy: -34.581 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -50.668 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -514.819278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.819278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.336574 (E_RNA) where: Base-Base interactions energy: -363.734 where: short stacking energy: -156.774 Base-Backbone interact. energy: 0.717 local terms energy: -152.320084 where: bonds (distance) C4'-P energy: -30.230 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -40.917 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -381.196458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.196458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.283581 (E_RNA) where: Base-Base interactions energy: -245.460 where: short stacking energy: -124.990 Base-Backbone interact. energy: -0.462 local terms energy: -135.360827 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -29.880 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: 7, replica: 8 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -367.258770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.258770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.270328 (E_RNA) where: Base-Base interactions energy: -238.961 where: short stacking energy: -117.135 Base-Backbone interact. energy: 1.376 local terms energy: -129.685690 where: bonds (distance) C4'-P energy: -23.430 bonds (distance) P-C4' energy: -25.876 flat angles C4'-P-C4' energy: -34.463 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -25.860 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -362.336881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.336881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.046906 (E_RNA) where: Base-Base interactions energy: -214.680 where: short stacking energy: -90.467 Base-Backbone interact. energy: -0.945 local terms energy: -147.421495 where: bonds (distance) C4'-P energy: -29.112 bonds (distance) P-C4' energy: -34.229 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -30.666 tors. eta vs tors. theta energy: -23.226 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -349.919773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.919773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.839754 (E_RNA) where: Base-Base interactions energy: -219.874 where: short stacking energy: -100.339 Base-Backbone interact. energy: -0.920 local terms energy: -130.045513 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -33.553 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -22.173 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: 10, replica: 7 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -323.785716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.785716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.962134 (E_RNA) where: Base-Base interactions energy: -213.670 where: short stacking energy: -88.529 Base-Backbone interact. energy: 2.312 local terms energy: -112.604095 where: bonds (distance) C4'-P energy: -19.550 bonds (distance) P-C4' energy: -30.564 flat angles C4'-P-C4' energy: -22.767 flat angles P-C4'-P energy: -26.581 tors. eta vs tors. theta energy: -13.141 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: 1, replica: 6 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -562.184343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.184343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.248649 (E_RNA) where: Base-Base interactions energy: -397.903 where: short stacking energy: -161.123 Base-Backbone interact. energy: -0.428 local terms energy: -163.917168 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -33.685 flat angles C4'-P-C4' energy: -37.588 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -45.263 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -565.933294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.933294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.417337 (E_RNA) where: Base-Base interactions energy: -381.398 where: short stacking energy: -179.643 Base-Backbone interact. energy: -0.002 local terms energy: -185.017433 where: bonds (distance) C4'-P energy: -33.894 bonds (distance) P-C4' energy: -34.711 flat angles C4'-P-C4' energy: -36.121 flat angles P-C4'-P energy: -29.623 tors. eta vs tors. theta energy: -50.669 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: 3, replica: 3 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -530.429905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.429905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.513053 (E_RNA) where: Base-Base interactions energy: -361.752 where: short stacking energy: -156.777 Base-Backbone interact. energy: 0.791 local terms energy: -169.552645 where: bonds (distance) C4'-P energy: -29.361 bonds (distance) P-C4' energy: -37.245 flat angles C4'-P-C4' energy: -35.884 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -42.694 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -513.185655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.185655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.715429 (E_RNA) where: Base-Base interactions energy: -349.177 where: short stacking energy: -159.491 Base-Backbone interact. energy: -0.017 local terms energy: -164.521458 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -38.041 flat angles C4'-P-C4' energy: -36.409 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -42.090 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -508.855903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.855903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.099480 (E_RNA) where: Base-Base interactions energy: -344.790 where: short stacking energy: -157.511 Base-Backbone interact. energy: -0.023 local terms energy: -164.285745 where: bonds (distance) C4'-P energy: -30.891 bonds (distance) P-C4' energy: -31.889 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -48.194 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -383.095614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.095614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.277323 (E_RNA) where: Base-Base interactions energy: -238.483 where: short stacking energy: -109.897 Base-Backbone interact. energy: -0.834 local terms energy: -143.960047 where: bonds (distance) C4'-P energy: -35.319 bonds (distance) P-C4' energy: -31.413 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -18.303 tors. eta vs tors. theta energy: -29.641 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -372.929578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.929578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.106187 (E_RNA) where: Base-Base interactions energy: -237.640 where: short stacking energy: -112.521 Base-Backbone interact. energy: -0.980 local terms energy: -134.485829 where: bonds (distance) C4'-P energy: -30.599 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -25.046 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -28.276 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -338.471134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.471134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.563039 (E_RNA) where: Base-Base interactions energy: -208.595 where: short stacking energy: -93.950 Base-Backbone interact. energy: -0.033 local terms energy: -129.935021 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -23.489 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: 9, replica: 10 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -335.282244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.282244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.403547 (E_RNA) where: Base-Base interactions energy: -216.203 where: short stacking energy: -94.974 Base-Backbone interact. energy: 2.160 local terms energy: -121.360292 where: bonds (distance) C4'-P energy: -31.257 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -25.315 flat angles P-C4'-P energy: -17.291 tors. eta vs tors. theta energy: -23.325 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -325.606858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.606858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.238510 (E_RNA) where: Base-Base interactions energy: -194.291 where: short stacking energy: -84.661 Base-Backbone interact. energy: -0.107 local terms energy: -131.840405 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -34.209 flat angles C4'-P-C4' energy: -26.317 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -29.184 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -568.184209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.184209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.224556 (E_RNA) where: Base-Base interactions energy: -389.442 where: short stacking energy: -155.830 Base-Backbone interact. energy: -0.349 local terms energy: -178.432782 where: bonds (distance) C4'-P energy: -35.596 bonds (distance) P-C4' energy: -33.781 flat angles C4'-P-C4' energy: -41.372 flat angles P-C4'-P energy: -27.683 tors. eta vs tors. theta energy: -40.002 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -567.119003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.119003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.199432 (E_RNA) where: Base-Base interactions energy: -383.041 where: short stacking energy: -174.605 Base-Backbone interact. energy: -0.650 local terms energy: -183.507741 where: bonds (distance) C4'-P energy: -29.204 bonds (distance) P-C4' energy: -37.437 flat angles C4'-P-C4' energy: -39.369 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: -52.345 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: 3 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -525.487782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.487782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.611833 (E_RNA) where: Base-Base interactions energy: -353.402 where: short stacking energy: -160.282 Base-Backbone interact. energy: -0.029 local terms energy: -172.180428 where: bonds (distance) C4'-P energy: -32.552 bonds (distance) P-C4' energy: -35.858 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -47.941 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -519.411216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.411216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.535647 (E_RNA) where: Base-Base interactions energy: -347.441 where: short stacking energy: -153.771 Base-Backbone interact. energy: -0.875 local terms energy: -171.219505 where: bonds (distance) C4'-P energy: -32.702 bonds (distance) P-C4' energy: -31.191 flat angles C4'-P-C4' energy: -37.346 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -49.662 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -500.056737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.056737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.232951 (E_RNA) where: Base-Base interactions energy: -347.316 where: short stacking energy: -157.548 Base-Backbone interact. energy: 0.217 local terms energy: -153.133820 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -32.265 flat angles C4'-P-C4' energy: -37.160 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -40.236 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -364.564098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.564098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.772361 (E_RNA) where: Base-Base interactions energy: -227.465 where: short stacking energy: -103.445 Base-Backbone interact. energy: 0.879 local terms energy: -138.186795 where: bonds (distance) C4'-P energy: -28.993 bonds (distance) P-C4' energy: -35.615 flat angles C4'-P-C4' energy: -35.472 flat angles P-C4'-P energy: -12.656 tors. eta vs tors. theta energy: -25.451 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -358.329632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.329632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.438361 (E_RNA) where: Base-Base interactions energy: -232.757 where: short stacking energy: -107.474 Base-Backbone interact. energy: 0.991 local terms energy: -126.672554 where: bonds (distance) C4'-P energy: -23.616 bonds (distance) P-C4' energy: -34.055 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -17.634 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -339.865776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.865776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.348909 (E_RNA) where: Base-Base interactions energy: -210.523 where: short stacking energy: -94.208 Base-Backbone interact. energy: -0.306 local terms energy: -129.520411 where: bonds (distance) C4'-P energy: -32.420 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -20.179 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: 9, replica: 7 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -346.231143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.231143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.463565 (E_RNA) where: Base-Base interactions energy: -219.475 where: short stacking energy: -106.548 Base-Backbone interact. energy: -0.942 local terms energy: -126.047000 where: bonds (distance) C4'-P energy: -29.634 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -26.188 flat angles P-C4'-P energy: -17.548 tors. eta vs tors. theta energy: -25.237 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: 10, replica: 10 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -321.089852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.089852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.171502 (E_RNA) where: Base-Base interactions energy: -208.569 where: short stacking energy: -88.830 Base-Backbone interact. energy: -0.351 local terms energy: -112.250929 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -24.572 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -11.838 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: 1, replica: 6 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -572.798879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.798879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.826615 (E_RNA) where: Base-Base interactions energy: -400.372 where: short stacking energy: -172.404 Base-Backbone interact. energy: -1.623 local terms energy: -170.831963 where: bonds (distance) C4'-P energy: -34.614 bonds (distance) P-C4' energy: -28.334 flat angles C4'-P-C4' energy: -35.651 flat angles P-C4'-P energy: -26.643 tors. eta vs tors. theta energy: -45.590 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -554.799074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.799074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.830356 (E_RNA) where: Base-Base interactions energy: -370.161 where: short stacking energy: -180.356 Base-Backbone interact. energy: -0.002 local terms energy: -184.667799 where: bonds (distance) C4'-P energy: -36.236 bonds (distance) P-C4' energy: -31.505 flat angles C4'-P-C4' energy: -40.103 flat angles P-C4'-P energy: -25.386 tors. eta vs tors. theta energy: -51.438 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -553.528946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.528946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.578871 (E_RNA) where: Base-Base interactions energy: -382.042 where: short stacking energy: -172.192 Base-Backbone interact. energy: -0.006 local terms energy: -171.531078 where: bonds (distance) C4'-P energy: -21.090 bonds (distance) P-C4' energy: -32.480 flat angles C4'-P-C4' energy: -35.691 flat angles P-C4'-P energy: -26.963 tors. eta vs tors. theta energy: -55.306 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: 9 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -524.742557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.742557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.803263 (E_RNA) where: Base-Base interactions energy: -360.430 where: short stacking energy: -154.871 Base-Backbone interact. energy: -1.973 local terms energy: -162.400278 where: bonds (distance) C4'-P energy: -30.541 bonds (distance) P-C4' energy: -33.584 flat angles C4'-P-C4' energy: -26.081 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -50.318 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -517.587375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.587375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.825108 (E_RNA) where: Base-Base interactions energy: -354.611 where: short stacking energy: -155.287 Base-Backbone interact. energy: -0.175 local terms energy: -163.039628 where: bonds (distance) C4'-P energy: -30.554 bonds (distance) P-C4' energy: -30.013 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -46.522 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -371.018195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.018195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.267926 (E_RNA) where: Base-Base interactions energy: -228.823 where: short stacking energy: -121.073 Base-Backbone interact. energy: -0.275 local terms energy: -142.169624 where: bonds (distance) C4'-P energy: -25.264 bonds (distance) P-C4' energy: -32.168 flat angles C4'-P-C4' energy: -37.129 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -30.143 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: 1 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -372.497484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.497484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.672571 (E_RNA) where: Base-Base interactions energy: -237.643 where: short stacking energy: -122.618 Base-Backbone interact. energy: -0.362 local terms energy: -134.667279 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -28.372 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -24.511 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: 8, replica: 7 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -344.715585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.715585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.121431 (E_RNA) where: Base-Base interactions energy: -207.942 where: short stacking energy: -96.065 Base-Backbone interact. energy: -0.320 local terms energy: -136.860139 where: bonds (distance) C4'-P energy: -28.293 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -26.875 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: 9, replica: 2 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -330.860658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.860658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.173469 (E_RNA) where: Base-Base interactions energy: -206.959 where: short stacking energy: -100.387 Base-Backbone interact. energy: -0.569 local terms energy: -123.645648 where: bonds (distance) C4'-P energy: -29.330 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -19.788 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -25.109 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -333.270084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.270084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.296411 (E_RNA) where: Base-Base interactions energy: -211.398 where: short stacking energy: -99.137 Base-Backbone interact. energy: -0.892 local terms energy: -121.007213 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -16.595 tors. eta vs tors. theta energy: -21.916 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -562.154648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.154648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.291889 (E_RNA) where: Base-Base interactions energy: -387.832 where: short stacking energy: -154.901 Base-Backbone interact. energy: 1.438 local terms energy: -175.897814 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -35.703 flat angles C4'-P-C4' energy: -37.167 flat angles P-C4'-P energy: -29.398 tors. eta vs tors. theta energy: -48.133 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -560.806471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.806471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.902757 (E_RNA) where: Base-Base interactions energy: -401.920 where: short stacking energy: -164.952 Base-Backbone interact. energy: -0.358 local terms energy: -158.624762 where: bonds (distance) C4'-P energy: -27.114 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -26.911 tors. eta vs tors. theta energy: -43.420 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -529.279816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.279816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.643895 (E_RNA) where: Base-Base interactions energy: -363.980 where: short stacking energy: -163.854 Base-Backbone interact. energy: -1.253 local terms energy: -164.411261 where: bonds (distance) C4'-P energy: -29.750 bonds (distance) P-C4' energy: -34.208 flat angles C4'-P-C4' energy: -35.394 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -47.054 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: 5 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -523.449334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.449334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.669345 (E_RNA) where: Base-Base interactions energy: -346.331 where: short stacking energy: -161.378 Base-Backbone interact. energy: -0.099 local terms energy: -177.238798 where: bonds (distance) C4'-P energy: -31.188 bonds (distance) P-C4' energy: -33.217 flat angles C4'-P-C4' energy: -37.941 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -50.108 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -503.756144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.756144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.784382 (E_RNA) where: Base-Base interactions energy: -347.815 where: short stacking energy: -156.397 Base-Backbone interact. energy: -1.670 local terms energy: -154.300004 where: bonds (distance) C4'-P energy: -22.246 bonds (distance) P-C4' energy: -37.690 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -43.965 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -367.301014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.301014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.633361 (E_RNA) where: Base-Base interactions energy: -234.629 where: short stacking energy: -106.447 Base-Backbone interact. energy: -0.454 local terms energy: -132.550333 where: bonds (distance) C4'-P energy: -31.328 bonds (distance) P-C4' energy: -30.233 flat angles C4'-P-C4' energy: -34.214 flat angles P-C4'-P energy: -12.039 tors. eta vs tors. theta energy: -24.736 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: 7, replica: 7 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -356.195306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.195306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.379593 (E_RNA) where: Base-Base interactions energy: -215.592 where: short stacking energy: -103.235 Base-Backbone interact. energy: -0.141 local terms energy: -140.647218 where: bonds (distance) C4'-P energy: -29.915 bonds (distance) P-C4' energy: -35.891 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -15.841 tors. eta vs tors. theta energy: -27.303 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: 1 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -355.592286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.592286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.866125 (E_RNA) where: Base-Base interactions energy: -230.405 where: short stacking energy: -107.191 Base-Backbone interact. energy: -0.291 local terms energy: -125.169350 where: bonds (distance) C4'-P energy: -29.072 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -33.641 flat angles P-C4'-P energy: -16.329 tors. eta vs tors. theta energy: -21.352 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -356.333465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.333465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.365735 (E_RNA) where: Base-Base interactions energy: -229.584 where: short stacking energy: -99.505 Base-Backbone interact. energy: -0.192 local terms energy: -126.590198 where: bonds (distance) C4'-P energy: -33.530 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -23.276 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -22.474 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -339.159923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.159923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.408205 (E_RNA) where: Base-Base interactions energy: -224.420 where: short stacking energy: -90.809 Base-Backbone interact. energy: 2.496 local terms energy: -117.484588 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -17.779 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: 1, replica: 3 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -557.965531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.965531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.161199 (E_RNA) where: Base-Base interactions energy: -382.427 where: short stacking energy: -167.767 Base-Backbone interact. energy: -0.402 local terms energy: -175.331754 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -41.630 flat angles C4'-P-C4' energy: -34.110 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -46.296 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: 367 Temperature: 0.950000 Total energy: -553.704164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.704164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.960268 (E_RNA) where: Base-Base interactions energy: -393.757 where: short stacking energy: -159.851 Base-Backbone interact. energy: -0.412 local terms energy: -159.791205 where: bonds (distance) C4'-P energy: -32.070 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -38.852 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -38.838 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: 9 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -529.719937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.719937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.774914 (E_RNA) where: Base-Base interactions energy: -355.341 where: short stacking energy: -150.639 Base-Backbone interact. energy: 0.627 local terms energy: -175.060828 where: bonds (distance) C4'-P energy: -37.909 bonds (distance) P-C4' energy: -33.670 flat angles C4'-P-C4' energy: -38.991 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -41.474 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -541.580430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.580430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.906348 (E_RNA) where: Base-Base interactions energy: -370.263 where: short stacking energy: -168.921 Base-Backbone interact. energy: -0.128 local terms energy: -171.515550 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -38.625 flat angles C4'-P-C4' energy: -35.967 flat angles P-C4'-P energy: -15.050 tors. eta vs tors. theta energy: -53.587 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: 4 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -512.374156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.374156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.501628 (E_RNA) where: Base-Base interactions energy: -349.668 where: short stacking energy: -151.200 Base-Backbone interact. energy: -0.106 local terms energy: -162.728138 where: bonds (distance) C4'-P energy: -33.778 bonds (distance) P-C4' energy: -33.212 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -44.173 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -389.184465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.184465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.294611 (E_RNA) where: Base-Base interactions energy: -241.235 where: short stacking energy: -117.424 Base-Backbone interact. energy: -0.284 local terms energy: -147.776318 where: bonds (distance) C4'-P energy: -32.367 bonds (distance) P-C4' energy: -39.368 flat angles C4'-P-C4' energy: -26.662 flat angles P-C4'-P energy: -14.188 tors. eta vs tors. theta energy: -35.192 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: 7, replica: 8 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -370.325779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.325779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.622059 (E_RNA) where: Base-Base interactions energy: -239.488 where: short stacking energy: -100.835 Base-Backbone interact. energy: 1.717 local terms energy: -132.851076 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -34.700 flat angles C4'-P-C4' energy: -33.838 flat angles P-C4'-P energy: -17.393 tors. eta vs tors. theta energy: -25.033 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: 8, replica: 1 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -364.209736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.209736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.510815 (E_RNA) where: Base-Base interactions energy: -233.126 where: short stacking energy: -100.293 Base-Backbone interact. energy: 0.771 local terms energy: -132.155900 where: bonds (distance) C4'-P energy: -30.414 bonds (distance) P-C4' energy: -34.584 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -12.151 tors. eta vs tors. theta energy: -23.345 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: 9, replica: 2 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -324.233809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.233809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.559475 (E_RNA) where: Base-Base interactions energy: -215.496 where: short stacking energy: -100.570 Base-Backbone interact. energy: 0.759 local terms energy: -109.821939 where: bonds (distance) C4'-P energy: -18.373 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -27.523 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -17.870 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: 10, replica: 10 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -322.206735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.206735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.701211 (E_RNA) where: Base-Base interactions energy: -195.378 where: short stacking energy: -89.785 Base-Backbone interact. energy: -0.160 local terms energy: -127.163547 where: bonds (distance) C4'-P energy: -27.706 bonds (distance) P-C4' energy: -36.921 flat angles C4'-P-C4' energy: -35.619 flat angles P-C4'-P energy: -11.380 tors. eta vs tors. theta energy: -15.537 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -556.747471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.747471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.786942 (E_RNA) where: Base-Base interactions energy: -401.393 where: short stacking energy: -163.590 Base-Backbone interact. energy: -0.562 local terms energy: -154.832468 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -32.875 flat angles C4'-P-C4' energy: -35.615 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -38.315 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: 2, replica: 3 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -542.428265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.428265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.572043 (E_RNA) where: Base-Base interactions energy: -372.816 where: short stacking energy: -159.700 Base-Backbone interact. energy: -0.150 local terms energy: -169.606053 where: bonds (distance) C4'-P energy: -25.007 bonds (distance) P-C4' energy: -35.117 flat angles C4'-P-C4' energy: -37.546 flat angles P-C4'-P energy: -26.701 tors. eta vs tors. theta energy: -45.235 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -541.046784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.046784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.220661 (E_RNA) where: Base-Base interactions energy: -368.758 where: short stacking energy: -168.288 Base-Backbone interact. energy: -0.037 local terms energy: -172.425938 where: bonds (distance) C4'-P energy: -33.782 bonds (distance) P-C4' energy: -31.533 flat angles C4'-P-C4' energy: -35.848 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -50.071 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -507.939529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.939529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.981840 (E_RNA) where: Base-Base interactions energy: -338.289 where: short stacking energy: -151.108 Base-Backbone interact. energy: -0.211 local terms energy: -169.482429 where: bonds (distance) C4'-P energy: -33.562 bonds (distance) P-C4' energy: -35.967 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -45.316 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -493.652057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.652057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.818075 (E_RNA) where: Base-Base interactions energy: -343.985 where: short stacking energy: -149.093 Base-Backbone interact. energy: -0.832 local terms energy: -149.000958 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -34.827 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -41.983 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -370.590937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.590937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.093587 (E_RNA) where: Base-Base interactions energy: -224.311 where: short stacking energy: -110.359 Base-Backbone interact. energy: 0.851 local terms energy: -147.633963 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -36.149 flat angles C4'-P-C4' energy: -37.448 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -32.606 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -360.871499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.871499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.012213 (E_RNA) where: Base-Base interactions energy: -228.623 where: short stacking energy: -98.854 Base-Backbone interact. energy: -0.235 local terms energy: -132.153898 where: bonds (distance) C4'-P energy: -32.359 bonds (distance) P-C4' energy: -31.336 flat angles C4'-P-C4' energy: -33.986 flat angles P-C4'-P energy: -11.651 tors. eta vs tors. theta energy: -22.822 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: 8, replica: 8 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -363.146734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.146734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.617816 (E_RNA) where: Base-Base interactions energy: -216.975 where: short stacking energy: -109.825 Base-Backbone interact. energy: -0.301 local terms energy: -146.342271 where: bonds (distance) C4'-P energy: -40.241 bonds (distance) P-C4' energy: -29.646 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -25.041 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -337.162191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.162191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.279508 (E_RNA) where: Base-Base interactions energy: -219.741 where: short stacking energy: -105.413 Base-Backbone interact. energy: -0.947 local terms energy: -116.592140 where: bonds (distance) C4'-P energy: -14.437 bonds (distance) P-C4' energy: -28.820 flat angles C4'-P-C4' energy: -26.529 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -23.450 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: 10, replica: 2 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -329.630175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.630175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.706649 (E_RNA) where: Base-Base interactions energy: -201.969 where: short stacking energy: -80.851 Base-Backbone interact. energy: -0.598 local terms energy: -127.139320 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -26.342 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -24.149 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: 1, replica: 6 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -568.685417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.685417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.871969 (E_RNA) where: Base-Base interactions energy: -397.585 where: short stacking energy: -166.096 Base-Backbone interact. energy: -1.433 local terms energy: -169.854409 where: bonds (distance) C4'-P energy: -27.645 bonds (distance) P-C4' energy: -30.748 flat angles C4'-P-C4' energy: -38.149 flat angles P-C4'-P energy: -27.282 tors. eta vs tors. theta energy: -46.029 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -551.056742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.056742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.141623 (E_RNA) where: Base-Base interactions energy: -377.052 where: short stacking energy: -171.826 Base-Backbone interact. energy: -0.360 local terms energy: -173.729641 where: bonds (distance) C4'-P energy: -31.119 bonds (distance) P-C4' energy: -33.033 flat angles C4'-P-C4' energy: -35.345 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -50.105 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: 3 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -543.948894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.948894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.191830 (E_RNA) where: Base-Base interactions energy: -368.676 where: short stacking energy: -164.204 Base-Backbone interact. energy: -0.006 local terms energy: -175.510214 where: bonds (distance) C4'-P energy: -38.271 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -25.292 tors. eta vs tors. theta energy: -52.851 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -517.122669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.122669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.156203 (E_RNA) where: Base-Base interactions energy: -351.867 where: short stacking energy: -153.187 Base-Backbone interact. energy: -0.051 local terms energy: -165.238679 where: bonds (distance) C4'-P energy: -31.344 bonds (distance) P-C4' energy: -34.691 flat angles C4'-P-C4' energy: -35.909 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -43.164 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -497.912265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.912265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.971351 (E_RNA) where: Base-Base interactions energy: -331.402 where: short stacking energy: -154.536 Base-Backbone interact. energy: -0.107 local terms energy: -166.461929 where: bonds (distance) C4'-P energy: -30.290 bonds (distance) P-C4' energy: -34.943 flat angles C4'-P-C4' energy: -34.803 flat angles P-C4'-P energy: -18.465 tors. eta vs tors. theta energy: -47.962 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -359.645179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.645179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.044194 (E_RNA) where: Base-Base interactions energy: -226.280 where: short stacking energy: -104.620 Base-Backbone interact. energy: -0.175 local terms energy: -133.589553 where: bonds (distance) C4'-P energy: -37.657 bonds (distance) P-C4' energy: -32.549 flat angles C4'-P-C4' energy: -24.063 flat angles P-C4'-P energy: -15.844 tors. eta vs tors. theta energy: -23.476 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -358.431497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.431497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.951709 (E_RNA) where: Base-Base interactions energy: -224.592 where: short stacking energy: -113.585 Base-Backbone interact. energy: -0.383 local terms energy: -133.976579 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -35.990 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -22.731 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -345.963105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.963105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.093167 (E_RNA) where: Base-Base interactions energy: -219.989 where: short stacking energy: -99.688 Base-Backbone interact. energy: -0.168 local terms energy: -125.936750 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -33.251 flat angles C4'-P-C4' energy: -27.506 flat angles P-C4'-P energy: -12.733 tors. eta vs tors. theta energy: -25.378 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: 9, replica: 8 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -337.884430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.884430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.475506 (E_RNA) where: Base-Base interactions energy: -214.025 where: short stacking energy: -103.189 Base-Backbone interact. energy: -0.212 local terms energy: -124.238850 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -34.195 flat angles C4'-P-C4' energy: -24.025 flat angles P-C4'-P energy: -13.560 tors. eta vs tors. theta energy: -29.672 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -333.360110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.360110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.723906 (E_RNA) where: Base-Base interactions energy: -220.833 where: short stacking energy: -91.969 Base-Backbone interact. energy: 5.037 local terms energy: -117.927839 where: bonds (distance) C4'-P energy: -28.953 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -33.976 flat angles P-C4'-P energy: -12.951 tors. eta vs tors. theta energy: -16.639 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: 1, replica: 5 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -564.865504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.865504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.185361 (E_RNA) where: Base-Base interactions energy: -377.590 where: short stacking energy: -174.435 Base-Backbone interact. energy: -0.437 local terms energy: -187.158480 where: bonds (distance) C4'-P energy: -34.130 bonds (distance) P-C4' energy: -37.400 flat angles C4'-P-C4' energy: -39.201 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -50.399 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -543.322579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.322579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.358288 (E_RNA) where: Base-Base interactions energy: -368.529 where: short stacking energy: -155.973 Base-Backbone interact. energy: -2.220 local terms energy: -172.609430 where: bonds (distance) C4'-P energy: -37.308 bonds (distance) P-C4' energy: -37.374 flat angles C4'-P-C4' energy: -35.443 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -38.873 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -542.003932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.003932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.193528 (E_RNA) where: Base-Base interactions energy: -382.859 where: short stacking energy: -166.158 Base-Backbone interact. energy: 0.160 local terms energy: -159.494644 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -34.751 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -48.324 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: 3 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -531.907641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.907641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.235465 (E_RNA) where: Base-Base interactions energy: -350.903 where: short stacking energy: -155.850 Base-Backbone interact. energy: -0.075 local terms energy: -181.257807 where: bonds (distance) C4'-P energy: -29.920 bonds (distance) P-C4' energy: -40.242 flat angles C4'-P-C4' energy: -39.988 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -50.755 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -522.630546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.630546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.731107 (E_RNA) where: Base-Base interactions energy: -353.906 where: short stacking energy: -151.396 Base-Backbone interact. energy: -0.414 local terms energy: -168.411002 where: bonds (distance) C4'-P energy: -30.510 bonds (distance) P-C4' energy: -37.162 flat angles C4'-P-C4' energy: -34.417 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -43.757 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -380.460684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.460684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.496644 (E_RNA) where: Base-Base interactions energy: -235.368 where: short stacking energy: -117.337 Base-Backbone interact. energy: 2.442 local terms energy: -147.569858 where: bonds (distance) C4'-P energy: -27.445 bonds (distance) P-C4' energy: -36.312 flat angles C4'-P-C4' energy: -34.269 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -27.054 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -380.828802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.828802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.492548 (E_RNA) where: Base-Base interactions energy: -241.864 where: short stacking energy: -115.812 Base-Backbone interact. energy: -0.555 local terms energy: -139.074037 where: bonds (distance) C4'-P energy: -28.641 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -32.566 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -355.281963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.281963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.430706 (E_RNA) where: Base-Base interactions energy: -228.965 where: short stacking energy: -110.594 Base-Backbone interact. energy: 1.019 local terms energy: -127.484636 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -31.322 flat angles C4'-P-C4' energy: -20.589 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -33.632 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: 9, replica: 8 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -341.873105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.873105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.011371 (E_RNA) where: Base-Base interactions energy: -214.383 where: short stacking energy: -99.646 Base-Backbone interact. energy: -0.844 local terms energy: -126.784106 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -30.561 flat angles C4'-P-C4' energy: -25.530 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -21.823 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: 10, replica: 2 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -334.908738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.908738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.396922 (E_RNA) where: Base-Base interactions energy: -200.716 where: short stacking energy: -91.135 Base-Backbone interact. energy: -0.400 local terms energy: -134.280883 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -32.889 flat angles C4'-P-C4' energy: -35.284 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -21.473 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: 1, replica: 5 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -572.509219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.509219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.672970 (E_RNA) where: Base-Base interactions energy: -386.860 where: short stacking energy: -169.885 Base-Backbone interact. energy: -0.025 local terms energy: -185.787803 where: bonds (distance) C4'-P energy: -30.923 bonds (distance) P-C4' energy: -39.497 flat angles C4'-P-C4' energy: -36.087 flat angles P-C4'-P energy: -27.348 tors. eta vs tors. theta energy: -51.933 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -547.143260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.143260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.267614 (E_RNA) where: Base-Base interactions energy: -373.272 where: short stacking energy: -154.449 Base-Backbone interact. energy: -2.156 local terms energy: -171.838906 where: bonds (distance) C4'-P energy: -32.767 bonds (distance) P-C4' energy: -34.175 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -48.744 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: 9 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -549.834406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.834406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.921100 (E_RNA) where: Base-Base interactions energy: -376.659 where: short stacking energy: -174.305 Base-Backbone interact. energy: -0.036 local terms energy: -173.225998 where: bonds (distance) C4'-P energy: -34.219 bonds (distance) P-C4' energy: -31.311 flat angles C4'-P-C4' energy: -35.537 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -48.002 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -523.897606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.897606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.059594 (E_RNA) where: Base-Base interactions energy: -352.672 where: short stacking energy: -152.402 Base-Backbone interact. energy: -0.312 local terms energy: -171.075420 where: bonds (distance) C4'-P energy: -31.381 bonds (distance) P-C4' energy: -31.729 flat angles C4'-P-C4' energy: -37.695 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -46.549 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -484.999655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.999655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.160223 (E_RNA) where: Base-Base interactions energy: -336.959 where: short stacking energy: -151.189 Base-Backbone interact. energy: -0.946 local terms energy: -147.255134 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -21.801 flat angles C4'-P-C4' energy: -38.093 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -40.521 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -385.046154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.046154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.263836 (E_RNA) where: Base-Base interactions energy: -238.969 where: short stacking energy: -109.744 Base-Backbone interact. energy: 0.923 local terms energy: -147.217885 where: bonds (distance) C4'-P energy: -35.584 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -25.775 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -372.732819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.732819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.172794 (E_RNA) where: Base-Base interactions energy: -232.975 where: short stacking energy: -115.135 Base-Backbone interact. energy: -0.313 local terms energy: -139.885243 where: bonds (distance) C4'-P energy: -31.348 bonds (distance) P-C4' energy: -30.404 flat angles C4'-P-C4' energy: -34.981 flat angles P-C4'-P energy: -8.178 tors. eta vs tors. theta energy: -34.974 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -346.693369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.693369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.010050 (E_RNA) where: Base-Base interactions energy: -215.797 where: short stacking energy: -102.523 Base-Backbone interact. energy: 0.170 local terms energy: -131.382863 where: bonds (distance) C4'-P energy: -23.765 bonds (distance) P-C4' energy: -30.657 flat angles C4'-P-C4' energy: -34.919 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -26.161 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -343.734879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.734879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.819146 (E_RNA) where: Base-Base interactions energy: -209.790 where: short stacking energy: -92.879 Base-Backbone interact. energy: -1.146 local terms energy: -132.883121 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -30.923 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -25.059 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: 10, replica: 2 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -330.136021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.136021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.318077 (E_RNA) where: Base-Base interactions energy: -205.508 where: short stacking energy: -88.828 Base-Backbone interact. energy: -1.060 local terms energy: -123.749715 where: bonds (distance) C4'-P energy: -24.253 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -18.226 tors. eta vs tors. theta energy: -20.263 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: 1, replica: 5 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -554.117312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.117312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.203132 (E_RNA) where: Base-Base interactions energy: -382.299 where: short stacking energy: -173.966 Base-Backbone interact. energy: -0.017 local terms energy: -171.887384 where: bonds (distance) C4'-P energy: -35.846 bonds (distance) P-C4' energy: -34.834 flat angles C4'-P-C4' energy: -34.753 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -43.290 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: 6 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -551.072659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.072659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.449437 (E_RNA) where: Base-Base interactions energy: -373.160 where: short stacking energy: -154.524 Base-Backbone interact. energy: -0.880 local terms energy: -177.408778 where: bonds (distance) C4'-P energy: -31.594 bonds (distance) P-C4' energy: -38.107 flat angles C4'-P-C4' energy: -33.833 flat angles P-C4'-P energy: -30.701 tors. eta vs tors. theta energy: -43.174 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: 372 Temperature: 1.000000 Total energy: -525.011389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.011389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.192608 (E_RNA) where: Base-Base interactions energy: -346.356 where: short stacking energy: -142.387 Base-Backbone interact. energy: -0.086 local terms energy: -178.750228 where: bonds (distance) C4'-P energy: -34.473 bonds (distance) P-C4' energy: -35.774 flat angles C4'-P-C4' energy: -37.630 flat angles P-C4'-P energy: -26.661 tors. eta vs tors. theta energy: -44.212 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -515.572748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.572748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.586263 (E_RNA) where: Base-Base interactions energy: -346.870 where: short stacking energy: -159.723 Base-Backbone interact. energy: -1.073 local terms energy: -167.643228 where: bonds (distance) C4'-P energy: -29.520 bonds (distance) P-C4' energy: -31.493 flat angles C4'-P-C4' energy: -34.944 flat angles P-C4'-P energy: -25.610 tors. eta vs tors. theta energy: -46.076 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -487.077263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.077263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.092703 (E_RNA) where: Base-Base interactions energy: -334.428 where: short stacking energy: -148.275 Base-Backbone interact. energy: -0.529 local terms energy: -152.135846 where: bonds (distance) C4'-P energy: -31.708 bonds (distance) P-C4' energy: -31.964 flat angles C4'-P-C4' energy: -33.626 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -35.936 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -388.014699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.014699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.091379 (E_RNA) where: Base-Base interactions energy: -252.592 where: short stacking energy: -110.948 Base-Backbone interact. energy: 0.258 local terms energy: -135.757044 where: bonds (distance) C4'-P energy: -31.325 bonds (distance) P-C4' energy: -35.448 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -17.708 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: 7, replica: 8 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -379.981050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.981050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.019647 (E_RNA) where: Base-Base interactions energy: -240.448 where: short stacking energy: -117.905 Base-Backbone interact. energy: 0.056 local terms energy: -139.628293 where: bonds (distance) C4'-P energy: -33.936 bonds (distance) P-C4' energy: -35.583 flat angles C4'-P-C4' energy: -21.887 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -28.911 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: 8, replica: 7 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -340.949782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.949782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.037769 (E_RNA) where: Base-Base interactions energy: -214.419 where: short stacking energy: -92.094 Base-Backbone interact. energy: 0.179 local terms energy: -126.797444 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -26.088 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -21.296 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: 9, replica: 1 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -337.058275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.058275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.301163 (E_RNA) where: Base-Base interactions energy: -215.125 where: short stacking energy: -98.670 Base-Backbone interact. energy: -0.900 local terms energy: -121.275765 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -34.761 flat angles C4'-P-C4' energy: -25.181 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -16.883 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -325.182769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.182769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.288913 (E_RNA) where: Base-Base interactions energy: -224.386 where: short stacking energy: -108.854 Base-Backbone interact. energy: 0.192 local terms energy: -101.095449 where: bonds (distance) C4'-P energy: -24.875 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -22.008 flat angles P-C4'-P energy: -12.334 tors. eta vs tors. theta energy: -18.780 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: 1, replica: 5 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -563.698803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.698803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.771019 (E_RNA) where: Base-Base interactions energy: -385.480 where: short stacking energy: -175.529 Base-Backbone interact. energy: -0.058 local terms energy: -178.233286 where: bonds (distance) C4'-P energy: -37.140 bonds (distance) P-C4' energy: -36.091 flat angles C4'-P-C4' energy: -33.700 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -46.062 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -541.457248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.457248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.559845 (E_RNA) where: Base-Base interactions energy: -373.247 where: short stacking energy: -141.265 Base-Backbone interact. energy: -2.030 local terms energy: -166.282426 where: bonds (distance) C4'-P energy: -37.297 bonds (distance) P-C4' energy: -32.393 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -25.872 tors. eta vs tors. theta energy: -39.653 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -543.106034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.106034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.338406 (E_RNA) where: Base-Base interactions energy: -367.975 where: short stacking energy: -173.355 Base-Backbone interact. energy: -0.474 local terms energy: -174.889315 where: bonds (distance) C4'-P energy: -32.081 bonds (distance) P-C4' energy: -37.096 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -27.064 tors. eta vs tors. theta energy: -46.085 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: 9 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -516.482697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.482697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.510292 (E_RNA) where: Base-Base interactions energy: -347.046 where: short stacking energy: -156.779 Base-Backbone interact. energy: 1.373 local terms energy: -170.837353 where: bonds (distance) C4'-P energy: -32.363 bonds (distance) P-C4' energy: -32.935 flat angles C4'-P-C4' energy: -35.865 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -46.304 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -512.878854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.878854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.255740 (E_RNA) where: Base-Base interactions energy: -350.567 where: short stacking energy: -161.562 Base-Backbone interact. energy: -0.317 local terms energy: -162.371778 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -33.694 flat angles P-C4'-P energy: -26.248 tors. eta vs tors. theta energy: -47.166 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: 8 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -380.744534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.744534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.773145 (E_RNA) where: Base-Base interactions energy: -234.636 where: short stacking energy: -112.175 Base-Backbone interact. energy: -0.203 local terms energy: -145.933896 where: bonds (distance) C4'-P energy: -33.802 bonds (distance) P-C4' energy: -32.161 flat angles C4'-P-C4' energy: -35.005 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -25.561 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -354.042525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.042525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.569281 (E_RNA) where: Base-Base interactions energy: -220.221 where: short stacking energy: -104.884 Base-Backbone interact. energy: -0.890 local terms energy: -133.458709 where: bonds (distance) C4'-P energy: -30.786 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -24.368 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: 7 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -352.202910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.202910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.278330 (E_RNA) where: Base-Base interactions energy: -223.743 where: short stacking energy: -100.355 Base-Backbone interact. energy: -0.839 local terms energy: -127.695899 where: bonds (distance) C4'-P energy: -36.638 bonds (distance) P-C4' energy: -25.016 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -18.576 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: 9, replica: 1 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -351.079794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.079794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.461905 (E_RNA) where: Base-Base interactions energy: -212.792 where: short stacking energy: -103.455 Base-Backbone interact. energy: 0.313 local terms energy: -138.983184 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -16.862 tors. eta vs tors. theta energy: -30.091 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: 10, replica: 2 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -340.608644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.608644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.681970 (E_RNA) where: Base-Base interactions energy: -206.693 where: short stacking energy: -87.381 Base-Backbone interact. energy: -0.191 local terms energy: -133.797148 where: bonds (distance) C4'-P energy: -30.608 bonds (distance) P-C4' energy: -33.695 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -16.997 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -547.510618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.510618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.655466 (E_RNA) where: Base-Base interactions energy: -368.196 where: short stacking energy: -158.053 Base-Backbone interact. energy: -0.347 local terms energy: -179.112526 where: bonds (distance) C4'-P energy: -38.192 bonds (distance) P-C4' energy: -33.047 flat angles C4'-P-C4' energy: -39.140 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -46.079 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: 6 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -541.750255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.750255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.759521 (E_RNA) where: Base-Base interactions energy: -378.686 where: short stacking energy: -150.963 Base-Backbone interact. energy: -1.417 local terms energy: -161.656119 where: bonds (distance) C4'-P energy: -30.559 bonds (distance) P-C4' energy: -33.312 flat angles C4'-P-C4' energy: -33.872 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -38.700 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -535.270875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.270875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.596635 (E_RNA) where: Base-Base interactions energy: -375.291 where: short stacking energy: -175.841 Base-Backbone interact. energy: 0.023 local terms energy: -160.328604 where: bonds (distance) C4'-P energy: -31.510 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -34.763 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -44.645 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -512.289626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.289626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.312296 (E_RNA) where: Base-Base interactions energy: -343.337 where: short stacking energy: -158.230 Base-Backbone interact. energy: -0.156 local terms energy: -168.819197 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -36.595 flat angles C4'-P-C4' energy: -35.184 flat angles P-C4'-P energy: -28.699 tors. eta vs tors. theta energy: -42.682 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -503.477807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.477807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.802586 (E_RNA) where: Base-Base interactions energy: -337.253 where: short stacking energy: -159.489 Base-Backbone interact. energy: -0.310 local terms energy: -166.238955 where: bonds (distance) C4'-P energy: -32.925 bonds (distance) P-C4' energy: -35.273 flat angles C4'-P-C4' energy: -34.142 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -41.278 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -365.275679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.275679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.329711 (E_RNA) where: Base-Base interactions energy: -225.137 where: short stacking energy: -101.133 Base-Backbone interact. energy: -0.230 local terms energy: -139.962402 where: bonds (distance) C4'-P energy: -30.372 bonds (distance) P-C4' energy: -31.915 flat angles C4'-P-C4' energy: -27.093 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -28.353 Dist. restrs. and SS energy: 0.054 (S_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: 374 Temperature: 1.200000 Total energy: -353.178535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.178535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.647366 (E_RNA) where: Base-Base interactions energy: -208.677 where: short stacking energy: -100.928 Base-Backbone interact. energy: -0.172 local terms energy: -144.798664 where: bonds (distance) C4'-P energy: -23.715 bonds (distance) P-C4' energy: -36.391 flat angles C4'-P-C4' energy: -35.725 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -23.521 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: 8, replica: 7 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -364.785930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.785930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.899380 (E_RNA) where: Base-Base interactions energy: -225.647 where: short stacking energy: -101.819 Base-Backbone interact. energy: -0.819 local terms energy: -138.433008 where: bonds (distance) C4'-P energy: -34.322 bonds (distance) P-C4' energy: -32.100 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -14.297 tors. eta vs tors. theta energy: -26.284 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: 9, replica: 2 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -357.227124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.227124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.231954 (E_RNA) where: Base-Base interactions energy: -240.927 where: short stacking energy: -106.546 Base-Backbone interact. energy: -0.382 local terms energy: -115.922701 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -25.398 flat angles C4'-P-C4' energy: -34.010 flat angles P-C4'-P energy: -10.204 tors. eta vs tors. theta energy: -23.719 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -314.585823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.585823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.793121 (E_RNA) where: Base-Base interactions energy: -204.987 where: short stacking energy: -87.459 Base-Backbone interact. energy: -0.497 local terms energy: -109.308822 where: bonds (distance) C4'-P energy: -27.873 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -20.541 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -16.430 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: 1, replica: 5 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -548.687129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.687129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.887136 (E_RNA) where: Base-Base interactions energy: -366.876 where: short stacking energy: -161.829 Base-Backbone interact. energy: -0.544 local terms energy: -181.467672 where: bonds (distance) C4'-P energy: -36.916 bonds (distance) P-C4' energy: -36.714 flat angles C4'-P-C4' energy: -34.729 flat angles P-C4'-P energy: -30.682 tors. eta vs tors. theta energy: -42.426 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -543.732906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.732906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.061231 (E_RNA) where: Base-Base interactions energy: -381.700 where: short stacking energy: -159.185 Base-Backbone interact. energy: -1.114 local terms energy: -161.246868 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -37.765 flat angles C4'-P-C4' energy: -34.697 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -41.397 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -534.061164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.061164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.186416 (E_RNA) where: Base-Base interactions energy: -358.005 where: short stacking energy: -154.571 Base-Backbone interact. energy: 1.798 local terms energy: -177.979177 where: bonds (distance) C4'-P energy: -36.151 bonds (distance) P-C4' energy: -30.309 flat angles C4'-P-C4' energy: -39.682 flat angles P-C4'-P energy: -28.258 tors. eta vs tors. theta energy: -43.578 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -503.419014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.419014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.549402 (E_RNA) where: Base-Base interactions energy: -341.251 where: short stacking energy: -161.830 Base-Backbone interact. energy: -1.044 local terms energy: -161.254497 where: bonds (distance) C4'-P energy: -33.208 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -37.012 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -41.833 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: 4 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -505.163145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.163145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.400157 (E_RNA) where: Base-Base interactions energy: -338.870 where: short stacking energy: -160.367 Base-Backbone interact. energy: -0.185 local terms energy: -166.345254 where: bonds (distance) C4'-P energy: -25.662 bonds (distance) P-C4' energy: -36.519 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: -46.232 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -379.514933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.514933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.745655 (E_RNA) where: Base-Base interactions energy: -237.931 where: short stacking energy: -112.410 Base-Backbone interact. energy: -0.469 local terms energy: -141.346063 where: bonds (distance) C4'-P energy: -35.446 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -34.785 flat angles P-C4'-P energy: -25.415 tors. eta vs tors. theta energy: -21.434 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -359.458481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.458481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.036438 (E_RNA) where: Base-Base interactions energy: -237.537 where: short stacking energy: -123.205 Base-Backbone interact. energy: 1.886 local terms energy: -124.385043 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -25.967 flat angles C4'-P-C4' energy: -24.853 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -29.490 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -365.431335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.431335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.625418 (E_RNA) where: Base-Base interactions energy: -238.018 where: short stacking energy: -119.900 Base-Backbone interact. energy: -0.354 local terms energy: -127.252938 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -28.149 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: 9, replica: 2 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -337.345497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.345497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.467360 (E_RNA) where: Base-Base interactions energy: -216.451 where: short stacking energy: -95.245 Base-Backbone interact. energy: -0.564 local terms energy: -120.452005 where: bonds (distance) C4'-P energy: -29.662 bonds (distance) P-C4' energy: -29.160 flat angles C4'-P-C4' energy: -22.742 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -14.512 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -318.990514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.990514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.199260 (E_RNA) where: Base-Base interactions energy: -207.024 where: short stacking energy: -87.295 Base-Backbone interact. energy: 0.835 local terms energy: -113.010705 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -30.184 flat angles C4'-P-C4' energy: -26.480 flat angles P-C4'-P energy: -9.139 tors. eta vs tors. theta energy: -23.087 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: 1, replica: 6 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -564.098562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.098562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.284567 (E_RNA) where: Base-Base interactions energy: -388.727 where: short stacking energy: -166.718 Base-Backbone interact. energy: -0.295 local terms energy: -175.262468 where: bonds (distance) C4'-P energy: -36.747 bonds (distance) P-C4' energy: -35.448 flat angles C4'-P-C4' energy: -38.765 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -40.836 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -539.228260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.228260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.357093 (E_RNA) where: Base-Base interactions energy: -369.286 where: short stacking energy: -174.089 Base-Backbone interact. energy: -0.206 local terms energy: -169.865667 where: bonds (distance) C4'-P energy: -30.266 bonds (distance) P-C4' energy: -35.306 flat angles C4'-P-C4' energy: -33.972 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -50.382 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: 3 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -547.034515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.034515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.458418 (E_RNA) where: Base-Base interactions energy: -374.837 where: short stacking energy: -174.185 Base-Backbone interact. energy: 3.092 local terms energy: -175.713606 where: bonds (distance) C4'-P energy: -39.340 bonds (distance) P-C4' energy: -32.792 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -49.322 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: 9 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -524.084947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.084947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.405492 (E_RNA) where: Base-Base interactions energy: -359.135 where: short stacking energy: -158.761 Base-Backbone interact. energy: -0.277 local terms energy: -164.993879 where: bonds (distance) C4'-P energy: -32.566 bonds (distance) P-C4' energy: -33.246 flat angles C4'-P-C4' energy: -36.385 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -43.451 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: 4 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -515.407637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.407637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.655134 (E_RNA) where: Base-Base interactions energy: -347.968 where: short stacking energy: -155.008 Base-Backbone interact. energy: -0.016 local terms energy: -167.671956 where: bonds (distance) C4'-P energy: -36.151 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -36.560 flat angles P-C4'-P energy: -27.637 tors. eta vs tors. theta energy: -42.257 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -380.064298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.064298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.398952 (E_RNA) where: Base-Base interactions energy: -241.278 where: short stacking energy: -112.862 Base-Backbone interact. energy: -0.791 local terms energy: -138.330506 where: bonds (distance) C4'-P energy: -28.055 bonds (distance) P-C4' energy: -30.034 flat angles C4'-P-C4' energy: -39.462 flat angles P-C4'-P energy: -14.947 tors. eta vs tors. theta energy: -25.833 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -377.124365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.124365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.353469 (E_RNA) where: Base-Base interactions energy: -242.207 where: short stacking energy: -94.851 Base-Backbone interact. energy: -0.451 local terms energy: -134.695795 where: bonds (distance) C4'-P energy: -31.498 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -34.260 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -23.245 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: 10 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -336.302274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.302274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.515388 (E_RNA) where: Base-Base interactions energy: -207.675 where: short stacking energy: -96.040 Base-Backbone interact. energy: 0.629 local terms energy: -129.469442 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -34.751 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -15.481 tors. eta vs tors. theta energy: -23.457 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: 9, replica: 1 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -344.399052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.399052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.833659 (E_RNA) where: Base-Base interactions energy: -226.762 where: short stacking energy: -79.209 Base-Backbone interact. energy: 1.769 local terms energy: -119.841438 where: bonds (distance) C4'-P energy: -31.224 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -27.087 flat angles P-C4'-P energy: -16.407 tors. eta vs tors. theta energy: -18.906 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -323.763569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.763569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.072192 (E_RNA) where: Base-Base interactions energy: -208.738 where: short stacking energy: -88.915 Base-Backbone interact. energy: -0.368 local terms energy: -114.966364 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -17.659 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -571.959555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.959555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.078119 (E_RNA) where: Base-Base interactions energy: -398.293 where: short stacking energy: -171.750 Base-Backbone interact. energy: 0.170 local terms energy: -173.954583 where: bonds (distance) C4'-P energy: -34.618 bonds (distance) P-C4' energy: -36.297 flat angles C4'-P-C4' energy: -35.913 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -45.090 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -561.156596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.156596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.184604 (E_RNA) where: Base-Base interactions energy: -375.489 where: short stacking energy: -157.025 Base-Backbone interact. energy: -0.323 local terms energy: -185.371748 where: bonds (distance) C4'-P energy: -34.300 bonds (distance) P-C4' energy: -39.055 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -32.003 tors. eta vs tors. theta energy: -47.520 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -522.772263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.772263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.964094 (E_RNA) where: Base-Base interactions energy: -355.651 where: short stacking energy: -158.342 Base-Backbone interact. energy: -0.106 local terms energy: -167.207017 where: bonds (distance) C4'-P energy: -32.586 bonds (distance) P-C4' energy: -31.102 flat angles C4'-P-C4' energy: -36.010 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -49.532 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -523.176255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.176255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.406229 (E_RNA) where: Base-Base interactions energy: -354.437 where: short stacking energy: -151.305 Base-Backbone interact. energy: -0.214 local terms energy: -168.754902 where: bonds (distance) C4'-P energy: -30.409 bonds (distance) P-C4' energy: -37.903 flat angles C4'-P-C4' energy: -35.250 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -44.233 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -510.006379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.006379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.084577 (E_RNA) where: Base-Base interactions energy: -346.144 where: short stacking energy: -154.272 Base-Backbone interact. energy: 0.356 local terms energy: -164.296453 where: bonds (distance) C4'-P energy: -34.584 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -38.104 flat angles P-C4'-P energy: -14.197 tors. eta vs tors. theta energy: -47.602 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -381.787340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.787340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.105071 (E_RNA) where: Base-Base interactions energy: -238.948 where: short stacking energy: -121.105 Base-Backbone interact. energy: -0.929 local terms energy: -142.227973 where: bonds (distance) C4'-P energy: -27.705 bonds (distance) P-C4' energy: -36.203 flat angles C4'-P-C4' energy: -23.617 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -33.209 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -359.310732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.310732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.815924 (E_RNA) where: Base-Base interactions energy: -222.558 where: short stacking energy: -112.092 Base-Backbone interact. energy: -0.223 local terms energy: -137.035091 where: bonds (distance) C4'-P energy: -33.593 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -26.712 flat angles P-C4'-P energy: -25.724 tors. eta vs tors. theta energy: -25.681 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -357.465867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.465867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.735368 (E_RNA) where: Base-Base interactions energy: -224.601 where: short stacking energy: -103.109 Base-Backbone interact. energy: -0.820 local terms energy: -132.313426 where: bonds (distance) C4'-P energy: -35.456 bonds (distance) P-C4' energy: -17.970 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -31.695 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -358.567845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.567845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.249426 (E_RNA) where: Base-Base interactions energy: -235.454 where: short stacking energy: -95.270 Base-Backbone interact. energy: -1.774 local terms energy: -122.021549 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -32.028 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -16.468 tors. eta vs tors. theta energy: -20.185 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: 10, replica: 2 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -345.066928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.066928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.249650 (E_RNA) where: Base-Base interactions energy: -216.576 where: short stacking energy: -98.606 Base-Backbone interact. energy: -0.294 local terms energy: -128.379975 where: bonds (distance) C4'-P energy: -26.191 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -36.668 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -20.260 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: 1, replica: 3 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -563.296718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.296718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.500734 (E_RNA) where: Base-Base interactions energy: -384.050 where: short stacking energy: -160.719 Base-Backbone interact. energy: -1.112 local terms energy: -178.338313 where: bonds (distance) C4'-P energy: -35.894 bonds (distance) P-C4' energy: -35.624 flat angles C4'-P-C4' energy: -38.278 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -48.030 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: 6 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -552.238348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.238348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.490594 (E_RNA) where: Base-Base interactions energy: -375.577 where: short stacking energy: -171.309 Base-Backbone interact. energy: -1.962 local terms energy: -174.951597 where: bonds (distance) C4'-P energy: -32.920 bonds (distance) P-C4' energy: -36.737 flat angles C4'-P-C4' energy: -37.630 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -44.443 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: 378 Temperature: 1.000000 Total energy: -530.759662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.759662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.759662 (E_RNA) where: Base-Base interactions energy: -356.299 where: short stacking energy: -160.421 Base-Backbone interact. energy: 0.766 local terms energy: -175.226356 where: bonds (distance) C4'-P energy: -34.098 bonds (distance) P-C4' energy: -35.624 flat angles C4'-P-C4' energy: -33.182 flat angles P-C4'-P energy: -26.717 tors. eta vs tors. theta energy: -45.606 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: 4, replica: 9 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -513.721289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.721289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.069491 (E_RNA) where: Base-Base interactions energy: -335.791 where: short stacking energy: -146.220 Base-Backbone interact. energy: -0.177 local terms energy: -178.101525 where: bonds (distance) C4'-P energy: -34.647 bonds (distance) P-C4' energy: -34.850 flat angles C4'-P-C4' energy: -33.769 flat angles P-C4'-P energy: -33.003 tors. eta vs tors. theta energy: -41.832 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: 5, replica: 4 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -517.062944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.062944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.216051 (E_RNA) where: Base-Base interactions energy: -343.976 where: short stacking energy: -143.822 Base-Backbone interact. energy: -0.153 local terms energy: -173.087074 where: bonds (distance) C4'-P energy: -28.780 bonds (distance) P-C4' energy: -41.640 flat angles C4'-P-C4' energy: -35.349 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -46.186 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: 6, replica: 7 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -392.907008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.907008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.022675 (E_RNA) where: Base-Base interactions energy: -248.558 where: short stacking energy: -125.623 Base-Backbone interact. energy: -0.749 local terms energy: -143.716068 where: bonds (distance) C4'-P energy: -28.240 bonds (distance) P-C4' energy: -28.585 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -32.011 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -355.378354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.378354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.450870 (E_RNA) where: Base-Base interactions energy: -219.412 where: short stacking energy: -92.674 Base-Backbone interact. energy: -0.828 local terms energy: -135.210881 where: bonds (distance) C4'-P energy: -24.821 bonds (distance) P-C4' energy: -35.693 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -21.021 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: 8, replica: 8 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -347.200116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.200116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.558782 (E_RNA) where: Base-Base interactions energy: -218.340 where: short stacking energy: -104.345 Base-Backbone interact. energy: -0.431 local terms energy: -128.787409 where: bonds (distance) C4'-P energy: -33.644 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -23.569 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -23.166 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -340.869808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.869808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.278229 (E_RNA) where: Base-Base interactions energy: -211.600 where: short stacking energy: -98.872 Base-Backbone interact. energy: 0.072 local terms energy: -129.750344 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -32.108 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -18.576 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: 1 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -325.166008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.166008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.661021 (E_RNA) where: Base-Base interactions energy: -209.221 where: short stacking energy: -89.067 Base-Backbone interact. energy: 1.290 local terms energy: -117.730004 where: bonds (distance) C4'-P energy: -34.083 bonds (distance) P-C4' energy: -31.089 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -12.260 tors. eta vs tors. theta energy: -11.494 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: 1, replica: 3 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -572.490709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.490709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.563711 (E_RNA) where: Base-Base interactions energy: -389.834 where: short stacking energy: -169.218 Base-Backbone interact. energy: -0.869 local terms energy: -181.859974 where: bonds (distance) C4'-P energy: -32.417 bonds (distance) P-C4' energy: -36.257 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -25.585 tors. eta vs tors. theta energy: -55.282 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: 5 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -549.272075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.272075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.349306 (E_RNA) where: Base-Base interactions energy: -365.938 where: short stacking energy: -176.583 Base-Backbone interact. energy: -0.082 local terms energy: -183.330008 where: bonds (distance) C4'-P energy: -38.476 bonds (distance) P-C4' energy: -33.758 flat angles C4'-P-C4' energy: -38.481 flat angles P-C4'-P energy: -25.927 tors. eta vs tors. theta energy: -46.689 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -545.498914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.498914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.962738 (E_RNA) where: Base-Base interactions energy: -381.072 where: short stacking energy: -138.431 Base-Backbone interact. energy: -1.655 local terms energy: -163.235673 where: bonds (distance) C4'-P energy: -30.412 bonds (distance) P-C4' energy: -34.496 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -25.374 tors. eta vs tors. theta energy: -40.689 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -533.787630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.787630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.891940 (E_RNA) where: Base-Base interactions energy: -367.640 where: short stacking energy: -162.012 Base-Backbone interact. energy: -0.332 local terms energy: -165.920570 where: bonds (distance) C4'-P energy: -33.417 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -33.887 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -46.344 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -502.909504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.909504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.520156 (E_RNA) where: Base-Base interactions energy: -333.935 where: short stacking energy: -136.946 Base-Backbone interact. energy: -0.105 local terms energy: -169.481096 where: bonds (distance) C4'-P energy: -37.971 bonds (distance) P-C4' energy: -33.204 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -44.063 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -377.031006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.031006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.174112 (E_RNA) where: Base-Base interactions energy: -239.879 where: short stacking energy: -106.114 Base-Backbone interact. energy: -0.080 local terms energy: -137.215238 where: bonds (distance) C4'-P energy: -32.594 bonds (distance) P-C4' energy: -34.571 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -12.679 tors. eta vs tors. theta energy: -24.432 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: 7, replica: 10 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -383.745356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.745356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.850719 (E_RNA) where: Base-Base interactions energy: -238.205 where: short stacking energy: -104.849 Base-Backbone interact. energy: -0.791 local terms energy: -144.855407 where: bonds (distance) C4'-P energy: -30.906 bonds (distance) P-C4' energy: -37.505 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -22.002 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: 8, replica: 8 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -338.307579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.307579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.697081 (E_RNA) where: Base-Base interactions energy: -215.592 where: short stacking energy: -91.618 Base-Backbone interact. energy: -1.070 local terms energy: -122.035026 where: bonds (distance) C4'-P energy: -23.939 bonds (distance) P-C4' energy: -31.886 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -15.725 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -339.498176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.498176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.753608 (E_RNA) where: Base-Base interactions energy: -218.929 where: short stacking energy: -104.295 Base-Backbone interact. energy: 0.188 local terms energy: -121.012971 where: bonds (distance) C4'-P energy: -16.314 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -23.966 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -30.797 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -324.442644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.442644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.553920 (E_RNA) where: Base-Base interactions energy: -202.945 where: short stacking energy: -82.034 Base-Backbone interact. energy: -0.541 local terms energy: -121.067356 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -13.920 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: 1, replica: 3 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -570.822035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.822035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.829558 (E_RNA) where: Base-Base interactions energy: -392.458 where: short stacking energy: -171.022 Base-Backbone interact. energy: -1.784 local terms energy: -176.587125 where: bonds (distance) C4'-P energy: -35.888 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -37.238 flat angles P-C4'-P energy: -28.824 tors. eta vs tors. theta energy: -45.642 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -556.571235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.571235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.771277 (E_RNA) where: Base-Base interactions energy: -375.184 where: short stacking energy: -167.473 Base-Backbone interact. energy: -0.102 local terms energy: -181.485358 where: bonds (distance) C4'-P energy: -32.846 bonds (distance) P-C4' energy: -38.991 flat angles C4'-P-C4' energy: -39.633 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: -52.623 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -555.729432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.729432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.773658 (E_RNA) where: Base-Base interactions energy: -383.735 where: short stacking energy: -156.855 Base-Backbone interact. energy: -0.617 local terms energy: -171.421592 where: bonds (distance) C4'-P energy: -29.969 bonds (distance) P-C4' energy: -33.113 flat angles C4'-P-C4' energy: -35.938 flat angles P-C4'-P energy: -26.492 tors. eta vs tors. theta energy: -45.909 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -538.050601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.050601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.170604 (E_RNA) where: Base-Base interactions energy: -373.676 where: short stacking energy: -150.173 Base-Backbone interact. energy: -0.569 local terms energy: -163.925435 where: bonds (distance) C4'-P energy: -31.415 bonds (distance) P-C4' energy: -38.494 flat angles C4'-P-C4' energy: -33.537 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -37.693 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -513.263580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.263580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.415640 (E_RNA) where: Base-Base interactions energy: -335.079 where: short stacking energy: -151.039 Base-Backbone interact. energy: -0.167 local terms energy: -178.169913 where: bonds (distance) C4'-P energy: -34.473 bonds (distance) P-C4' energy: -36.316 flat angles C4'-P-C4' energy: -38.896 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -45.733 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -370.828546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.828546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.988932 (E_RNA) where: Base-Base interactions energy: -235.305 where: short stacking energy: -119.782 Base-Backbone interact. energy: -1.273 local terms energy: -134.410480 where: bonds (distance) C4'-P energy: -29.862 bonds (distance) P-C4' energy: -37.349 flat angles C4'-P-C4' energy: -26.308 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -22.561 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -362.503023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.503023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.770255 (E_RNA) where: Base-Base interactions energy: -223.956 where: short stacking energy: -99.812 Base-Backbone interact. energy: 0.895 local terms energy: -139.709003 where: bonds (distance) C4'-P energy: -33.392 bonds (distance) P-C4' energy: -32.993 flat angles C4'-P-C4' energy: -36.956 flat angles P-C4'-P energy: -11.865 tors. eta vs tors. theta energy: -24.503 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: 8, replica: 8 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -360.569880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.569880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.739734 (E_RNA) where: Base-Base interactions energy: -239.435 where: short stacking energy: -115.455 Base-Backbone interact. energy: -0.399 local terms energy: -120.906494 where: bonds (distance) C4'-P energy: -26.109 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -26.627 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -21.794 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -330.202175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.202175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.305624 (E_RNA) where: Base-Base interactions energy: -196.364 where: short stacking energy: -76.430 Base-Backbone interact. energy: -0.874 local terms energy: -133.067680 where: bonds (distance) C4'-P energy: -30.495 bonds (distance) P-C4' energy: -37.140 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -16.339 tors. eta vs tors. theta energy: -18.641 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -354.217259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.217259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.101952 (E_RNA) where: Base-Base interactions energy: -222.251 where: short stacking energy: -117.888 Base-Backbone interact. energy: -0.097 local terms energy: -132.753584 where: bonds (distance) C4'-P energy: -31.224 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -34.298 flat angles P-C4'-P energy: -12.675 tors. eta vs tors. theta energy: -25.324 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: 1, replica: 3 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -580.877019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.877019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.915015 (E_RNA) where: Base-Base interactions energy: -402.990 where: short stacking energy: -169.460 Base-Backbone interact. energy: -1.464 local terms energy: -176.460746 where: bonds (distance) C4'-P energy: -33.642 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -41.456 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -48.466 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -568.921704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.921704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.967377 (E_RNA) where: Base-Base interactions energy: -389.791 where: short stacking energy: -168.475 Base-Backbone interact. energy: 0.111 local terms energy: -179.288014 where: bonds (distance) C4'-P energy: -32.644 bonds (distance) P-C4' energy: -35.361 flat angles C4'-P-C4' energy: -37.139 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -48.482 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -551.117118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.117118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.239938 (E_RNA) where: Base-Base interactions energy: -372.036 where: short stacking energy: -156.616 Base-Backbone interact. energy: -0.002 local terms energy: -179.201808 where: bonds (distance) C4'-P energy: -32.003 bonds (distance) P-C4' energy: -34.889 flat angles C4'-P-C4' energy: -37.656 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -51.233 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -517.648410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.648410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.702992 (E_RNA) where: Base-Base interactions energy: -359.777 where: short stacking energy: -146.927 Base-Backbone interact. energy: -1.139 local terms energy: -156.787095 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -32.225 flat angles C4'-P-C4' energy: -36.803 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -41.958 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -499.080169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.080169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.711120 (E_RNA) where: Base-Base interactions energy: -328.550 where: short stacking energy: -148.276 Base-Backbone interact. energy: -1.202 local terms energy: -169.959385 where: bonds (distance) C4'-P energy: -35.054 bonds (distance) P-C4' energy: -30.304 flat angles C4'-P-C4' energy: -34.929 flat angles P-C4'-P energy: -27.796 tors. eta vs tors. theta energy: -41.877 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: 10 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -375.859379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.859379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.019314 (E_RNA) where: Base-Base interactions energy: -235.285 where: short stacking energy: -100.589 Base-Backbone interact. energy: -0.565 local terms energy: -140.169252 where: bonds (distance) C4'-P energy: -30.813 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -27.216 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -375.644489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.644489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.754155 (E_RNA) where: Base-Base interactions energy: -230.424 where: short stacking energy: -112.036 Base-Backbone interact. energy: -0.206 local terms energy: -145.123915 where: bonds (distance) C4'-P energy: -29.642 bonds (distance) P-C4' energy: -30.010 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -30.640 tors. eta vs tors. theta energy: -22.854 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: 8, replica: 2 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -343.920357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.920357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.920357 (E_RNA) where: Base-Base interactions energy: -237.142 where: short stacking energy: -113.527 Base-Backbone interact. energy: -0.377 local terms energy: -106.401936 where: bonds (distance) C4'-P energy: -13.688 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -21.855 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -25.322 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: 9, replica: 8 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -336.300295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.300295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.512475 (E_RNA) where: Base-Base interactions energy: -206.538 where: short stacking energy: -99.506 Base-Backbone interact. energy: 1.666 local terms energy: -131.641072 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -23.469 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: 10, replica: 1 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -313.069398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.069398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.799616 (E_RNA) where: Base-Base interactions energy: -219.215 where: short stacking energy: -76.067 Base-Backbone interact. energy: -0.219 local terms energy: -94.366281 where: bonds (distance) C4'-P energy: -17.467 bonds (distance) P-C4' energy: -22.504 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -13.158 tors. eta vs tors. theta energy: -12.201 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -570.857576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.857576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.986901 (E_RNA) where: Base-Base interactions energy: -387.206 where: short stacking energy: -162.619 Base-Backbone interact. energy: -1.556 local terms energy: -182.225274 where: bonds (distance) C4'-P energy: -35.430 bonds (distance) P-C4' energy: -32.331 flat angles C4'-P-C4' energy: -40.934 flat angles P-C4'-P energy: -27.857 tors. eta vs tors. theta energy: -45.674 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: 3 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -563.327753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.327753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.677009 (E_RNA) where: Base-Base interactions energy: -387.140 where: short stacking energy: -166.450 Base-Backbone interact. energy: -0.553 local terms energy: -175.984432 where: bonds (distance) C4'-P energy: -34.404 bonds (distance) P-C4' energy: -34.686 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -26.562 tors. eta vs tors. theta energy: -47.620 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -530.729921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.729921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.216949 (E_RNA) where: Base-Base interactions energy: -356.357 where: short stacking energy: -155.399 Base-Backbone interact. energy: -0.169 local terms energy: -174.691321 where: bonds (distance) C4'-P energy: -33.306 bonds (distance) P-C4' energy: -30.271 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -29.972 tors. eta vs tors. theta energy: -49.363 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: 382 Temperature: 1.050000 Total energy: -530.005209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.005209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.037848 (E_RNA) where: Base-Base interactions energy: -355.267 where: short stacking energy: -156.443 Base-Backbone interact. energy: -0.413 local terms energy: -174.357825 where: bonds (distance) C4'-P energy: -32.639 bonds (distance) P-C4' energy: -31.918 flat angles C4'-P-C4' energy: -38.244 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -50.099 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -509.405812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.405812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.532930 (E_RNA) where: Base-Base interactions energy: -343.237 where: short stacking energy: -142.194 Base-Backbone interact. energy: -0.239 local terms energy: -166.056691 where: bonds (distance) C4'-P energy: -32.701 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -47.981 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -381.542495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.542495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.781530 (E_RNA) where: Base-Base interactions energy: -248.429 where: short stacking energy: -115.832 Base-Backbone interact. energy: 0.261 local terms energy: -133.613198 where: bonds (distance) C4'-P energy: -26.465 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -21.713 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -358.421583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.421583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.874710 (E_RNA) where: Base-Base interactions energy: -211.850 where: short stacking energy: -102.356 Base-Backbone interact. energy: -0.131 local terms energy: -146.893986 where: bonds (distance) C4'-P energy: -27.420 bonds (distance) P-C4' energy: -38.526 flat angles C4'-P-C4' energy: -35.370 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -22.854 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -353.753511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.753511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.211544 (E_RNA) where: Base-Base interactions energy: -214.460 where: short stacking energy: -104.966 Base-Backbone interact. energy: -0.816 local terms energy: -138.935741 where: bonds (distance) C4'-P energy: -33.945 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -19.154 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -329.624314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.624314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.755929 (E_RNA) where: Base-Base interactions energy: -207.414 where: short stacking energy: -102.824 Base-Backbone interact. energy: -0.195 local terms energy: -122.147293 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -33.454 flat angles P-C4'-P energy: -13.082 tors. eta vs tors. theta energy: -23.924 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: 10, replica: 8 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -325.402669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.402669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.706048 (E_RNA) where: Base-Base interactions energy: -208.268 where: short stacking energy: -95.646 Base-Backbone interact. energy: -0.237 local terms energy: -117.201162 where: bonds (distance) C4'-P energy: -32.729 bonds (distance) P-C4' energy: -33.591 flat angles C4'-P-C4' energy: -15.325 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: -19.402 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: 1, replica: 9 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -579.872019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.872019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.909783 (E_RNA) where: Base-Base interactions energy: -406.335 where: short stacking energy: -186.125 Base-Backbone interact. energy: 0.498 local terms energy: -174.073086 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -30.381 flat angles C4'-P-C4' energy: -34.726 flat angles P-C4'-P energy: -28.241 tors. eta vs tors. theta energy: -51.758 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -565.809120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.809120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.878053 (E_RNA) where: Base-Base interactions energy: -384.609 where: short stacking energy: -156.489 Base-Backbone interact. energy: -0.831 local terms energy: -180.438152 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -36.368 flat angles C4'-P-C4' energy: -39.052 flat angles P-C4'-P energy: -30.000 tors. eta vs tors. theta energy: -46.986 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: 6 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -534.158198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.158198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.217368 (E_RNA) where: Base-Base interactions energy: -366.068 where: short stacking energy: -157.680 Base-Backbone interact. energy: -0.306 local terms energy: -167.843011 where: bonds (distance) C4'-P energy: -31.870 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -33.993 flat angles P-C4'-P energy: -26.353 tors. eta vs tors. theta energy: -46.932 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -523.698638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.698638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.066100 (E_RNA) where: Base-Base interactions energy: -363.075 where: short stacking energy: -170.233 Base-Backbone interact. energy: 0.282 local terms energy: -161.272765 where: bonds (distance) C4'-P energy: -32.847 bonds (distance) P-C4' energy: -30.633 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -18.656 tors. eta vs tors. theta energy: -47.550 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -466.039857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.039857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.348313 (E_RNA) where: Base-Base interactions energy: -320.166 where: short stacking energy: -144.506 Base-Backbone interact. energy: -0.206 local terms energy: -145.976456 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -43.025 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -406.399895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.399895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.724253 (E_RNA) where: Base-Base interactions energy: -253.246 where: short stacking energy: -120.088 Base-Backbone interact. energy: 1.576 local terms energy: -155.054175 where: bonds (distance) C4'-P energy: -29.813 bonds (distance) P-C4' energy: -34.501 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -27.793 tors. eta vs tors. theta energy: -30.248 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -353.318223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.318223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.531741 (E_RNA) where: Base-Base interactions energy: -212.733 where: short stacking energy: -105.462 Base-Backbone interact. energy: -0.279 local terms energy: -140.520351 where: bonds (distance) C4'-P energy: -30.133 bonds (distance) P-C4' energy: -36.806 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -25.691 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: 8, replica: 1 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -344.184911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.184911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.778225 (E_RNA) where: Base-Base interactions energy: -213.795 where: short stacking energy: -100.675 Base-Backbone interact. energy: 0.338 local terms energy: -131.320743 where: bonds (distance) C4'-P energy: -21.335 bonds (distance) P-C4' energy: -33.221 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -26.027 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: 2 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -342.933368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.933368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.041114 (E_RNA) where: Base-Base interactions energy: -226.248 where: short stacking energy: -101.738 Base-Backbone interact. energy: -0.219 local terms energy: -116.574433 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -22.199 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -20.305 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -331.517768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.517768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.845825 (E_RNA) where: Base-Base interactions energy: -207.070 where: short stacking energy: -97.993 Base-Backbone interact. energy: -0.265 local terms energy: -124.510965 where: bonds (distance) C4'-P energy: -32.580 bonds (distance) P-C4' energy: -21.834 flat angles C4'-P-C4' energy: -27.234 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -21.851 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: 1, replica: 3 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -571.014645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.014645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.058328 (E_RNA) where: Base-Base interactions energy: -387.319 where: short stacking energy: -171.374 Base-Backbone interact. energy: -0.345 local terms energy: -183.394703 where: bonds (distance) C4'-P energy: -32.231 bonds (distance) P-C4' energy: -33.612 flat angles C4'-P-C4' energy: -36.852 flat angles P-C4'-P energy: -30.912 tors. eta vs tors. theta energy: -49.788 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -566.839957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.839957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.943614 (E_RNA) where: Base-Base interactions energy: -392.412 where: short stacking energy: -161.783 Base-Backbone interact. energy: -1.005 local terms energy: -173.526133 where: bonds (distance) C4'-P energy: -29.393 bonds (distance) P-C4' energy: -35.815 flat angles C4'-P-C4' energy: -35.223 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -47.861 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -536.595846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.595846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.777014 (E_RNA) where: Base-Base interactions energy: -374.488 where: short stacking energy: -171.313 Base-Backbone interact. energy: -0.050 local terms energy: -162.239032 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -33.139 flat angles C4'-P-C4' energy: -34.351 flat angles P-C4'-P energy: -13.246 tors. eta vs tors. theta energy: -58.206 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -519.126362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.126362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.199746 (E_RNA) where: Base-Base interactions energy: -353.882 where: short stacking energy: -149.908 Base-Backbone interact. energy: -0.436 local terms energy: -164.881140 where: bonds (distance) C4'-P energy: -30.338 bonds (distance) P-C4' energy: -34.460 flat angles C4'-P-C4' energy: -34.792 flat angles P-C4'-P energy: -25.988 tors. eta vs tors. theta energy: -39.302 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -503.201770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.201770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.229058 (E_RNA) where: Base-Base interactions energy: -348.033 where: short stacking energy: -154.062 Base-Backbone interact. energy: -0.540 local terms energy: -154.655996 where: bonds (distance) C4'-P energy: -28.968 bonds (distance) P-C4' energy: -34.270 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -42.714 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: 6, replica: 10 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -413.075663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.075663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.626906 (E_RNA) where: Base-Base interactions energy: -264.717 where: short stacking energy: -122.114 Base-Backbone interact. energy: -0.025 local terms energy: -148.884455 where: bonds (distance) C4'-P energy: -28.799 bonds (distance) P-C4' energy: -30.816 flat angles C4'-P-C4' energy: -36.918 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -31.878 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -389.941680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.941680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.293945 (E_RNA) where: Base-Base interactions energy: -255.836 where: short stacking energy: -108.580 Base-Backbone interact. energy: -1.366 local terms energy: -133.091726 where: bonds (distance) C4'-P energy: -31.987 bonds (distance) P-C4' energy: -30.484 flat angles C4'-P-C4' energy: -23.755 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -24.406 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -349.953615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.953615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.125142 (E_RNA) where: Base-Base interactions energy: -220.524 where: short stacking energy: -93.344 Base-Backbone interact. energy: -0.092 local terms energy: -129.508419 where: bonds (distance) C4'-P energy: -31.805 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: -23.822 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: 9, replica: 8 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -342.357586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.357586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.472713 (E_RNA) where: Base-Base interactions energy: -209.929 where: short stacking energy: -95.450 Base-Backbone interact. energy: -0.353 local terms energy: -132.190154 where: bonds (distance) C4'-P energy: -32.400 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -22.758 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: 10, replica: 2 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -340.109243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.109243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.139664 (E_RNA) where: Base-Base interactions energy: -222.610 where: short stacking energy: -99.588 Base-Backbone interact. energy: -0.327 local terms energy: -117.203078 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -16.627 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: 1, replica: 3 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -560.561798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.561798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.651811 (E_RNA) where: Base-Base interactions energy: -394.413 where: short stacking energy: -157.315 Base-Backbone interact. energy: -1.667 local terms energy: -164.572232 where: bonds (distance) C4'-P energy: -29.201 bonds (distance) P-C4' energy: -29.570 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -49.961 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: 5 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -555.585745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.585745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.849580 (E_RNA) where: Base-Base interactions energy: -373.897 where: short stacking energy: -171.623 Base-Backbone interact. energy: -0.024 local terms energy: -181.928276 where: bonds (distance) C4'-P energy: -29.679 bonds (distance) P-C4' energy: -31.976 flat angles C4'-P-C4' energy: -39.181 flat angles P-C4'-P energy: -28.784 tors. eta vs tors. theta energy: -52.308 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: 9 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -550.393616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.393616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.892354 (E_RNA) where: Base-Base interactions energy: -371.411 where: short stacking energy: -161.003 Base-Backbone interact. energy: -0.835 local terms energy: -178.646337 where: bonds (distance) C4'-P energy: -37.307 bonds (distance) P-C4' energy: -33.214 flat angles C4'-P-C4' energy: -34.773 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -48.861 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -534.560284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.560284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.652408 (E_RNA) where: Base-Base interactions energy: -362.308 where: short stacking energy: -156.978 Base-Backbone interact. energy: -0.183 local terms energy: -172.162038 where: bonds (distance) C4'-P energy: -35.812 bonds (distance) P-C4' energy: -31.549 flat angles C4'-P-C4' energy: -34.316 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -48.264 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: 5, replica: 6 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -506.340123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.340123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.592172 (E_RNA) where: Base-Base interactions energy: -358.627 where: short stacking energy: -161.755 Base-Backbone interact. energy: -0.168 local terms energy: -149.797224 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -18.770 flat angles C4'-P-C4' energy: -36.499 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -45.077 Dist. restrs. and SS energy: 2.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -424.511712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.511712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.541976 (E_RNA) where: Base-Base interactions energy: -283.019 where: short stacking energy: -131.518 Base-Backbone interact. energy: -0.254 local terms energy: -141.268859 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -34.712 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -33.009 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: 7, replica: 7 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -356.413086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.413086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.547223 (E_RNA) where: Base-Base interactions energy: -227.443 where: short stacking energy: -120.950 Base-Backbone interact. energy: -0.840 local terms energy: -128.263623 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -30.320 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -22.529 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: 8, replica: 1 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -353.084007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.084007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.605817 (E_RNA) where: Base-Base interactions energy: -224.951 where: short stacking energy: -98.884 Base-Backbone interact. energy: -0.337 local terms energy: -128.317357 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -30.875 flat angles C4'-P-C4' energy: -35.417 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -22.866 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -342.525635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.525635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.884935 (E_RNA) where: Base-Base interactions energy: -221.619 where: short stacking energy: -87.706 Base-Backbone interact. energy: 0.163 local terms energy: -121.428507 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -30.229 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -15.706 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -318.096158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.096158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.258272 (E_RNA) where: Base-Base interactions energy: -198.529 where: short stacking energy: -90.585 Base-Backbone interact. energy: 1.451 local terms energy: -121.179710 where: bonds (distance) C4'-P energy: -30.383 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -12.767 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: 1, replica: 5 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -553.332660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.332660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.721990 (E_RNA) where: Base-Base interactions energy: -373.605 where: short stacking energy: -162.125 Base-Backbone interact. energy: -0.056 local terms energy: -180.060582 where: bonds (distance) C4'-P energy: -36.426 bonds (distance) P-C4' energy: -38.804 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -26.859 tors. eta vs tors. theta energy: -44.859 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: 3 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -548.268551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.268551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.273156 (E_RNA) where: Base-Base interactions energy: -369.870 where: short stacking energy: -158.882 Base-Backbone interact. energy: -0.191 local terms energy: -178.212133 where: bonds (distance) C4'-P energy: -35.261 bonds (distance) P-C4' energy: -34.752 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -50.777 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -538.342868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.342868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.461011 (E_RNA) where: Base-Base interactions energy: -368.048 where: short stacking energy: -154.724 Base-Backbone interact. energy: -0.775 local terms energy: -169.638090 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -36.004 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -47.478 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -523.641505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.641505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.676864 (E_RNA) where: Base-Base interactions energy: -351.686 where: short stacking energy: -145.320 Base-Backbone interact. energy: -0.260 local terms energy: -171.730659 where: bonds (distance) C4'-P energy: -30.275 bonds (distance) P-C4' energy: -35.269 flat angles C4'-P-C4' energy: -35.170 flat angles P-C4'-P energy: -27.977 tors. eta vs tors. theta energy: -43.040 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -521.751971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.751971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.845696 (E_RNA) where: Base-Base interactions energy: -359.694 where: short stacking energy: -149.657 Base-Backbone interact. energy: -0.393 local terms energy: -161.758330 where: bonds (distance) C4'-P energy: -31.020 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -35.676 flat angles P-C4'-P energy: -26.527 tors. eta vs tors. theta energy: -43.911 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: 6, replica: 10 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -415.205649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.205649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.271997 (E_RNA) where: Base-Base interactions energy: -269.799 where: short stacking energy: -121.189 Base-Backbone interact. energy: -1.404 local terms energy: -144.068600 where: bonds (distance) C4'-P energy: -32.491 bonds (distance) P-C4' energy: -31.705 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -28.447 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -356.244549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.244549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.662906 (E_RNA) where: Base-Base interactions energy: -224.660 where: short stacking energy: -122.879 Base-Backbone interact. energy: 0.367 local terms energy: -132.370782 where: bonds (distance) C4'-P energy: -31.174 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -13.436 tors. eta vs tors. theta energy: -31.815 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -335.955056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.955056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.068592 (E_RNA) where: Base-Base interactions energy: -210.465 where: short stacking energy: -93.485 Base-Backbone interact. energy: -0.217 local terms energy: -125.386741 where: bonds (distance) C4'-P energy: -26.646 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: -23.398 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -341.133394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.133394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.351682 (E_RNA) where: Base-Base interactions energy: -233.513 where: short stacking energy: -96.874 Base-Backbone interact. energy: -0.564 local terms energy: -107.274414 where: bonds (distance) C4'-P energy: -30.392 bonds (distance) P-C4' energy: -18.401 flat angles C4'-P-C4' energy: -22.311 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -18.734 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -315.873385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.873385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.120788 (E_RNA) where: Base-Base interactions energy: -208.437 where: short stacking energy: -88.663 Base-Backbone interact. energy: 0.343 local terms energy: -108.026226 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -34.772 flat angles C4'-P-C4' energy: -19.014 flat angles P-C4'-P energy: -13.855 tors. eta vs tors. theta energy: -15.580 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: 1, replica: 5 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -558.777207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.777207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.876829 (E_RNA) where: Base-Base interactions energy: -378.191 where: short stacking energy: -165.455 Base-Backbone interact. energy: -0.852 local terms energy: -179.833852 where: bonds (distance) C4'-P energy: -36.938 bonds (distance) P-C4' energy: -31.041 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -25.871 tors. eta vs tors. theta energy: -55.381 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: 4 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -554.321547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.321547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.393465 (E_RNA) where: Base-Base interactions energy: -375.144 where: short stacking energy: -172.594 Base-Backbone interact. energy: -0.158 local terms energy: -179.091184 where: bonds (distance) C4'-P energy: -33.058 bonds (distance) P-C4' energy: -31.678 flat angles C4'-P-C4' energy: -36.830 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -52.188 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -539.762483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.762483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.262438 (E_RNA) where: Base-Base interactions energy: -359.264 where: short stacking energy: -161.309 Base-Backbone interact. energy: -0.749 local terms energy: -180.249015 where: bonds (distance) C4'-P energy: -32.636 bonds (distance) P-C4' energy: -34.810 flat angles C4'-P-C4' energy: -38.292 flat angles P-C4'-P energy: -26.776 tors. eta vs tors. theta energy: -47.735 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -505.081658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.081658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.235832 (E_RNA) where: Base-Base interactions energy: -336.977 where: short stacking energy: -148.044 Base-Backbone interact. energy: -0.517 local terms energy: -167.742189 where: bonds (distance) C4'-P energy: -32.698 bonds (distance) P-C4' energy: -30.133 flat angles C4'-P-C4' energy: -38.890 flat angles P-C4'-P energy: -21.774 tors. eta vs tors. theta energy: -44.247 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -494.893602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.893602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.893602 (E_RNA) where: Base-Base interactions energy: -336.064 where: short stacking energy: -139.326 Base-Backbone interact. energy: -0.303 local terms energy: -158.526998 where: bonds (distance) C4'-P energy: -32.692 bonds (distance) P-C4' energy: -29.911 flat angles C4'-P-C4' energy: -36.083 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -35.164 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -427.764995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.764995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.777173 (E_RNA) where: Base-Base interactions energy: -282.327 where: short stacking energy: -135.925 Base-Backbone interact. energy: -0.753 local terms energy: -144.696676 where: bonds (distance) C4'-P energy: -30.018 bonds (distance) P-C4' energy: -23.451 flat angles C4'-P-C4' energy: -33.560 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -33.904 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -398.962574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.962574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.039908 (E_RNA) where: Base-Base interactions energy: -248.232 where: short stacking energy: -125.758 Base-Backbone interact. energy: -0.229 local terms energy: -150.578917 where: bonds (distance) C4'-P energy: -30.997 bonds (distance) P-C4' energy: -31.097 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -25.978 tors. eta vs tors. theta energy: -30.242 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: 8, replica: 8 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -343.475603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.475603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.786402 (E_RNA) where: Base-Base interactions energy: -219.148 where: short stacking energy: -84.274 Base-Backbone interact. energy: -0.633 local terms energy: -124.004738 where: bonds (distance) C4'-P energy: -23.666 bonds (distance) P-C4' energy: -29.434 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -22.312 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: 9, replica: 7 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -363.018453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.018453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.645847 (E_RNA) where: Base-Base interactions energy: -222.996 where: short stacking energy: -116.980 Base-Backbone interact. energy: -0.120 local terms energy: -140.529917 where: bonds (distance) C4'-P energy: -27.511 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -30.565 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: 10, replica: 2 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -335.289832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.289832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.337847 (E_RNA) where: Base-Base interactions energy: -217.151 where: short stacking energy: -100.775 Base-Backbone interact. energy: 4.265 local terms energy: -122.452109 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -39.620 flat angles C4'-P-C4' energy: -19.918 flat angles P-C4'-P energy: -13.633 tors. eta vs tors. theta energy: -20.946 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -567.668904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.668904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.797972 (E_RNA) where: Base-Base interactions energy: -383.236 where: short stacking energy: -179.574 Base-Backbone interact. energy: -0.003 local terms energy: -184.559050 where: bonds (distance) C4'-P energy: -32.733 bonds (distance) P-C4' energy: -32.905 flat angles C4'-P-C4' energy: -38.529 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -55.345 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -540.020208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.020208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.323405 (E_RNA) where: Base-Base interactions energy: -351.110 where: short stacking energy: -160.251 Base-Backbone interact. energy: -0.351 local terms energy: -188.862061 where: bonds (distance) C4'-P energy: -35.623 bonds (distance) P-C4' energy: -31.470 flat angles C4'-P-C4' energy: -37.835 flat angles P-C4'-P energy: -31.295 tors. eta vs tors. theta energy: -52.639 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -539.057187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.057187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.089593 (E_RNA) where: Base-Base interactions energy: -365.517 where: short stacking energy: -169.729 Base-Backbone interact. energy: -0.405 local terms energy: -173.167675 where: bonds (distance) C4'-P energy: -31.886 bonds (distance) P-C4' energy: -33.807 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -50.836 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -512.040531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.040531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.189530 (E_RNA) where: Base-Base interactions energy: -344.465 where: short stacking energy: -160.392 Base-Backbone interact. energy: -0.177 local terms energy: -167.547754 where: bonds (distance) C4'-P energy: -37.342 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -33.838 flat angles P-C4'-P energy: -28.607 tors. eta vs tors. theta energy: -43.710 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -513.633189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.633189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.707899 (E_RNA) where: Base-Base interactions energy: -354.062 where: short stacking energy: -143.873 Base-Backbone interact. energy: -0.526 local terms energy: -159.120131 where: bonds (distance) C4'-P energy: -29.388 bonds (distance) P-C4' energy: -34.078 flat angles C4'-P-C4' energy: -36.188 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -40.417 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: 6, replica: 10 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -399.423583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.423583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.072985 (E_RNA) where: Base-Base interactions energy: -278.319 where: short stacking energy: -133.168 Base-Backbone interact. energy: -0.498 local terms energy: -121.256517 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -27.433 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -26.579 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: 7, replica: 8 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -371.364693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.364693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.595080 (E_RNA) where: Base-Base interactions energy: -234.931 where: short stacking energy: -108.054 Base-Backbone interact. energy: -0.433 local terms energy: -137.231142 where: bonds (distance) C4'-P energy: -30.881 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -35.323 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -24.974 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -358.073443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.073443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.251857 (E_RNA) where: Base-Base interactions energy: -222.261 where: short stacking energy: -111.280 Base-Backbone interact. energy: 0.124 local terms energy: -136.114739 where: bonds (distance) C4'-P energy: -31.089 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -26.138 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: 9, replica: 2 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -342.244621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.244621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.544562 (E_RNA) where: Base-Base interactions energy: -224.300 where: short stacking energy: -98.613 Base-Backbone interact. energy: 0.003 local terms energy: -118.247675 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -35.807 flat angles C4'-P-C4' energy: -24.346 flat angles P-C4'-P energy: -14.805 tors. eta vs tors. theta energy: -20.591 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: 10, replica: 7 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -320.329621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.329621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.388105 (E_RNA) where: Base-Base interactions energy: -203.852 where: short stacking energy: -94.864 Base-Backbone interact. energy: 0.442 local terms energy: -117.978713 where: bonds (distance) C4'-P energy: -28.018 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -19.668 tors. eta vs tors. theta energy: -19.117 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: 1, replica: 4 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -568.804065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.804065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.937034 (E_RNA) where: Base-Base interactions energy: -386.000 where: short stacking energy: -172.849 Base-Backbone interact. energy: 0.924 local terms energy: -183.860786 where: bonds (distance) C4'-P energy: -34.365 bonds (distance) P-C4' energy: -38.802 flat angles C4'-P-C4' energy: -37.314 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -49.922 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -548.310945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.310945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.310945 (E_RNA) where: Base-Base interactions energy: -367.014 where: short stacking energy: -168.722 Base-Backbone interact. energy: -0.676 local terms energy: -180.620710 where: bonds (distance) C4'-P energy: -29.036 bonds (distance) P-C4' energy: -36.281 flat angles C4'-P-C4' energy: -42.549 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -48.691 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -537.049617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.049617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.067011 (E_RNA) where: Base-Base interactions energy: -374.720 where: short stacking energy: -164.649 Base-Backbone interact. energy: -0.779 local terms energy: -161.568686 where: bonds (distance) C4'-P energy: -27.114 bonds (distance) P-C4' energy: -33.036 flat angles C4'-P-C4' energy: -33.182 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -46.809 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -502.388040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.388040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.411578 (E_RNA) where: Base-Base interactions energy: -335.441 where: short stacking energy: -146.937 Base-Backbone interact. energy: -1.008 local terms energy: -165.962331 where: bonds (distance) C4'-P energy: -30.043 bonds (distance) P-C4' energy: -35.816 flat angles C4'-P-C4' energy: -34.414 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -40.476 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -481.905449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.905449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.014312 (E_RNA) where: Base-Base interactions energy: -334.878 where: short stacking energy: -144.317 Base-Backbone interact. energy: 0.440 local terms energy: -147.576881 where: bonds (distance) C4'-P energy: -30.649 bonds (distance) P-C4' energy: -25.477 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -43.435 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -389.851646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.851646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.888214 (E_RNA) where: Base-Base interactions energy: -243.583 where: short stacking energy: -119.431 Base-Backbone interact. energy: 0.543 local terms energy: -146.848006 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -33.908 flat angles C4'-P-C4' energy: -37.130 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -28.573 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -397.773886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.773886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.788503 (E_RNA) where: Base-Base interactions energy: -267.501 where: short stacking energy: -117.748 Base-Backbone interact. energy: -0.368 local terms energy: -129.919672 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -26.643 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -355.857416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.857416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.898081 (E_RNA) where: Base-Base interactions energy: -217.559 where: short stacking energy: -96.834 Base-Backbone interact. energy: -0.239 local terms energy: -138.099984 where: bonds (distance) C4'-P energy: -25.561 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -37.621 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -26.760 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -345.418648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.418648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.798264 (E_RNA) where: Base-Base interactions energy: -214.332 where: short stacking energy: -102.847 Base-Backbone interact. energy: 0.197 local terms energy: -131.663644 where: bonds (distance) C4'-P energy: -30.311 bonds (distance) P-C4' energy: -33.244 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -10.901 tors. eta vs tors. theta energy: -24.725 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -324.660305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.660305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.991981 (E_RNA) where: Base-Base interactions energy: -214.966 where: short stacking energy: -93.980 Base-Backbone interact. energy: 0.163 local terms energy: -110.189581 where: bonds (distance) C4'-P energy: -28.037 bonds (distance) P-C4' energy: -25.059 flat angles C4'-P-C4' energy: -25.119 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -14.469 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -572.962033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.962033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.220989 (E_RNA) where: Base-Base interactions energy: -397.402 where: short stacking energy: -179.039 Base-Backbone interact. energy: 4.143 local terms energy: -179.961910 where: bonds (distance) C4'-P energy: -33.227 bonds (distance) P-C4' energy: -34.768 flat angles C4'-P-C4' energy: -34.669 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -51.437 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -547.105798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.105798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.174290 (E_RNA) where: Base-Base interactions energy: -369.006 where: short stacking energy: -162.802 Base-Backbone interact. energy: -0.964 local terms energy: -177.203821 where: bonds (distance) C4'-P energy: -35.066 bonds (distance) P-C4' energy: -33.463 flat angles C4'-P-C4' energy: -38.372 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -45.084 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -536.248335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.248335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.331841 (E_RNA) where: Base-Base interactions energy: -356.402 where: short stacking energy: -152.210 Base-Backbone interact. energy: 0.629 local terms energy: -180.559011 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -36.572 flat angles C4'-P-C4' energy: -39.779 flat angles P-C4'-P energy: -28.828 tors. eta vs tors. theta energy: -46.922 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -506.708719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.708719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.761078 (E_RNA) where: Base-Base interactions energy: -348.714 where: short stacking energy: -164.296 Base-Backbone interact. energy: -0.026 local terms energy: -158.021077 where: bonds (distance) C4'-P energy: -30.620 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -46.467 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: 5, replica: 9 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -495.532708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.532708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.628426 (E_RNA) where: Base-Base interactions energy: -342.163 where: short stacking energy: -149.096 Base-Backbone interact. energy: -0.057 local terms energy: -153.407935 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -33.277 flat angles P-C4'-P energy: -25.971 tors. eta vs tors. theta energy: -41.345 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -367.791373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.791373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.047259 (E_RNA) where: Base-Base interactions energy: -231.701 where: short stacking energy: -119.562 Base-Backbone interact. energy: -0.059 local terms energy: -136.288043 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -31.024 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -15.787 tors. eta vs tors. theta energy: -32.587 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: 1 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -363.100200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.100200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.186401 (E_RNA) where: Base-Base interactions energy: -217.918 where: short stacking energy: -103.736 Base-Backbone interact. energy: -0.225 local terms energy: -145.043658 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -35.609 flat angles C4'-P-C4' energy: -35.920 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -22.035 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: 8, replica: 10 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -342.499840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.499840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.516498 (E_RNA) where: Base-Base interactions energy: -210.793 where: short stacking energy: -99.287 Base-Backbone interact. energy: -0.304 local terms energy: -131.420036 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -37.724 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -13.704 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -340.154175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.154175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.333170 (E_RNA) where: Base-Base interactions energy: -216.106 where: short stacking energy: -89.360 Base-Backbone interact. energy: -0.337 local terms energy: -123.890185 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -33.019 flat angles C4'-P-C4' energy: -27.115 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -15.990 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: 10, replica: 2 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -323.288234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.288234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.574282 (E_RNA) where: Base-Base interactions energy: -206.136 where: short stacking energy: -86.008 Base-Backbone interact. energy: -0.553 local terms energy: -116.885287 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -25.446 flat angles P-C4'-P energy: -16.910 tors. eta vs tors. theta energy: -20.610 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: 1, replica: 4 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -562.233264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.233264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.340533 (E_RNA) where: Base-Base interactions energy: -384.855 where: short stacking energy: -174.354 Base-Backbone interact. energy: -0.069 local terms energy: -177.416643 where: bonds (distance) C4'-P energy: -26.050 bonds (distance) P-C4' energy: -38.115 flat angles C4'-P-C4' energy: -39.810 flat angles P-C4'-P energy: -28.063 tors. eta vs tors. theta energy: -45.378 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: 391 Temperature: 0.950000 Total energy: -545.613326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.613326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.680771 (E_RNA) where: Base-Base interactions energy: -379.630 where: short stacking energy: -167.038 Base-Backbone interact. energy: -0.163 local terms energy: -165.888088 where: bonds (distance) C4'-P energy: -32.245 bonds (distance) P-C4' energy: -31.402 flat angles C4'-P-C4' energy: -34.222 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -47.373 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -537.552469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.552469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.679786 (E_RNA) where: Base-Base interactions energy: -367.761 where: short stacking energy: -168.957 Base-Backbone interact. energy: -0.785 local terms energy: -169.133788 where: bonds (distance) C4'-P energy: -27.900 bonds (distance) P-C4' energy: -34.074 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -52.304 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: 391 Temperature: 1.050000 Total energy: -493.040951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.040951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.231343 (E_RNA) where: Base-Base interactions energy: -342.296 where: short stacking energy: -149.927 Base-Backbone interact. energy: -0.484 local terms energy: -150.451156 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -31.567 flat angles C4'-P-C4' energy: -37.628 flat angles P-C4'-P energy: -14.841 tors. eta vs tors. theta energy: -39.440 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: 6 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -494.380931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.380931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.527791 (E_RNA) where: Base-Base interactions energy: -336.309 where: short stacking energy: -141.458 Base-Backbone interact. energy: 0.651 local terms energy: -158.869469 where: bonds (distance) C4'-P energy: -30.374 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -37.081 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: -39.740 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -385.428861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.428861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.464497 (E_RNA) where: Base-Base interactions energy: -245.814 where: short stacking energy: -111.042 Base-Backbone interact. energy: -0.767 local terms energy: -138.883202 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -35.004 flat angles C4'-P-C4' energy: -38.464 flat angles P-C4'-P energy: -15.472 tors. eta vs tors. theta energy: -25.066 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -382.373446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.373446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.265200 (E_RNA) where: Base-Base interactions energy: -237.359 where: short stacking energy: -119.688 Base-Backbone interact. energy: -0.306 local terms energy: -145.601063 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -34.285 flat angles C4'-P-C4' energy: -33.610 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -31.506 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -366.811217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.811217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.898178 (E_RNA) where: Base-Base interactions energy: -245.514 where: short stacking energy: -126.880 Base-Backbone interact. energy: 0.259 local terms energy: -121.643610 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -23.207 flat angles P-C4'-P energy: -16.004 tors. eta vs tors. theta energy: -27.270 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: 9, replica: 10 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -333.496166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.496166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.696541 (E_RNA) where: Base-Base interactions energy: -196.960 where: short stacking energy: -84.741 Base-Backbone interact. energy: -1.335 local terms energy: -135.400766 where: bonds (distance) C4'-P energy: -34.984 bonds (distance) P-C4' energy: -34.417 flat angles C4'-P-C4' energy: -34.263 flat angles P-C4'-P energy: -15.794 tors. eta vs tors. theta energy: -15.943 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: 10, replica: 2 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -330.282951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.282951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.668165 (E_RNA) where: Base-Base interactions energy: -207.384 where: short stacking energy: -92.871 Base-Backbone interact. energy: -0.827 local terms energy: -122.457057 where: bonds (distance) C4'-P energy: -32.196 bonds (distance) P-C4' energy: -30.062 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -14.771 tors. eta vs tors. theta energy: -17.890 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: 1, replica: 5 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -565.791229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.791229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.005138 (E_RNA) where: Base-Base interactions energy: -389.412 where: short stacking energy: -178.952 Base-Backbone interact. energy: -0.303 local terms energy: -176.290908 where: bonds (distance) C4'-P energy: -35.812 bonds (distance) P-C4' energy: -29.765 flat angles C4'-P-C4' energy: -37.643 flat angles P-C4'-P energy: -24.711 tors. eta vs tors. theta energy: -48.359 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -540.919345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.919345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.075699 (E_RNA) where: Base-Base interactions energy: -362.460 where: short stacking energy: -152.041 Base-Backbone interact. energy: 1.018 local terms energy: -179.633986 where: bonds (distance) C4'-P energy: -32.932 bonds (distance) P-C4' energy: -38.230 flat angles C4'-P-C4' energy: -39.091 flat angles P-C4'-P energy: -25.468 tors. eta vs tors. theta energy: -43.913 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: 3 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -529.184871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.184871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.476747 (E_RNA) where: Base-Base interactions energy: -356.707 where: short stacking energy: -156.592 Base-Backbone interact. energy: -0.812 local terms energy: -171.957797 where: bonds (distance) C4'-P energy: -33.149 bonds (distance) P-C4' energy: -33.655 flat angles C4'-P-C4' energy: -36.683 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -44.771 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -522.363811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.363811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.546502 (E_RNA) where: Base-Base interactions energy: -365.731 where: short stacking energy: -157.451 Base-Backbone interact. energy: -0.955 local terms energy: -155.860427 where: bonds (distance) C4'-P energy: -32.943 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -42.865 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -488.592890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.592890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.648451 (E_RNA) where: Base-Base interactions energy: -320.914 where: short stacking energy: -137.751 Base-Backbone interact. energy: -0.845 local terms energy: -166.889232 where: bonds (distance) C4'-P energy: -35.250 bonds (distance) P-C4' energy: -35.542 flat angles C4'-P-C4' energy: -36.562 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -37.592 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -393.756560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.756560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.845820 (E_RNA) where: Base-Base interactions energy: -249.879 where: short stacking energy: -114.701 Base-Backbone interact. energy: -0.234 local terms energy: -143.733513 where: bonds (distance) C4'-P energy: -31.191 bonds (distance) P-C4' energy: -30.782 flat angles C4'-P-C4' energy: -35.698 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -26.834 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: 7, replica: 7 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -357.730994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.730994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.776801 (E_RNA) where: Base-Base interactions energy: -217.203 where: short stacking energy: -96.327 Base-Backbone interact. energy: -0.023 local terms energy: -140.550652 where: bonds (distance) C4'-P energy: -28.633 bonds (distance) P-C4' energy: -36.413 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -18.434 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -358.538566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.538566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.598622 (E_RNA) where: Base-Base interactions energy: -235.604 where: short stacking energy: -119.287 Base-Backbone interact. energy: -0.017 local terms energy: -122.977516 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -14.121 flat angles C4'-P-C4' energy: -36.510 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -29.976 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: 9, replica: 10 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -342.333074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.333074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.035849 (E_RNA) where: Base-Base interactions energy: -214.788 where: short stacking energy: -85.103 Base-Backbone interact. energy: -0.985 local terms energy: -127.262474 where: bonds (distance) C4'-P energy: -34.600 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -28.205 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -16.319 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: 10, replica: 2 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -333.299535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.299535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.330473 (E_RNA) where: Base-Base interactions energy: -207.627 where: short stacking energy: -88.554 Base-Backbone interact. energy: -0.324 local terms energy: -125.379314 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -29.624 flat angles C4'-P-C4' energy: -27.253 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -20.682 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -586.383341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.383341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.757742 (E_RNA) where: Base-Base interactions energy: -401.588 where: short stacking energy: -170.695 Base-Backbone interact. energy: -0.718 local terms energy: -184.452410 where: bonds (distance) C4'-P energy: -33.929 bonds (distance) P-C4' energy: -36.937 flat angles C4'-P-C4' energy: -40.620 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -50.040 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: 4 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -552.360063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.360063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.506006 (E_RNA) where: Base-Base interactions energy: -379.764 where: short stacking energy: -172.646 Base-Backbone interact. energy: -2.106 local terms energy: -170.636088 where: bonds (distance) C4'-P energy: -34.863 bonds (distance) P-C4' energy: -32.032 flat angles C4'-P-C4' energy: -34.604 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -48.740 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: 3 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -525.057480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.057480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.137349 (E_RNA) where: Base-Base interactions energy: -349.843 where: short stacking energy: -155.874 Base-Backbone interact. energy: -0.053 local terms energy: -175.241966 where: bonds (distance) C4'-P energy: -33.048 bonds (distance) P-C4' energy: -38.444 flat angles C4'-P-C4' energy: -37.878 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -40.887 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: 9 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -529.775209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.775209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.800127 (E_RNA) where: Base-Base interactions energy: -360.887 where: short stacking energy: -145.800 Base-Backbone interact. energy: -0.876 local terms energy: -168.036606 where: bonds (distance) C4'-P energy: -31.774 bonds (distance) P-C4' energy: -30.866 flat angles C4'-P-C4' energy: -36.990 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -44.497 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: 5, replica: 6 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -474.163114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.163114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.235675 (E_RNA) where: Base-Base interactions energy: -328.347 where: short stacking energy: -137.460 Base-Backbone interact. energy: 0.426 local terms energy: -146.314772 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -32.957 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -36.426 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -388.026658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.026658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.080691 (E_RNA) where: Base-Base interactions energy: -232.608 where: short stacking energy: -115.413 Base-Backbone interact. energy: -0.592 local terms energy: -154.881434 where: bonds (distance) C4'-P energy: -32.098 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -34.025 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: -33.566 Dist. restrs. and SS energy: 0.054 (S_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: 393 Temperature: 1.200000 Total energy: -378.990396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.990396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.022055 (E_RNA) where: Base-Base interactions energy: -243.947 where: short stacking energy: -119.742 Base-Backbone interact. energy: -1.501 local terms energy: -133.574506 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -26.897 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -369.110750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.110750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.401885 (E_RNA) where: Base-Base interactions energy: -240.161 where: short stacking energy: -113.650 Base-Backbone interact. energy: -0.669 local terms energy: -128.571950 where: bonds (distance) C4'-P energy: -29.616 bonds (distance) P-C4' energy: -30.599 flat angles C4'-P-C4' energy: -28.028 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -19.352 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: 9, replica: 1 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -337.171231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.171231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.405961 (E_RNA) where: Base-Base interactions energy: -205.538 where: short stacking energy: -84.891 Base-Backbone interact. energy: 0.217 local terms energy: -132.085044 where: bonds (distance) C4'-P energy: -31.755 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -34.583 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -19.260 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -332.139165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.139165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.310122 (E_RNA) where: Base-Base interactions energy: -213.310 where: short stacking energy: -95.583 Base-Backbone interact. energy: -0.447 local terms energy: -118.552735 where: bonds (distance) C4'-P energy: -19.975 bonds (distance) P-C4' energy: -31.449 flat angles C4'-P-C4' energy: -35.328 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -14.030 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: 1, replica: 5 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -571.313121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.313121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.557870 (E_RNA) where: Base-Base interactions energy: -407.334 where: short stacking energy: -166.589 Base-Backbone interact. energy: -0.247 local terms energy: -163.976947 where: bonds (distance) C4'-P energy: -32.393 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -37.424 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -43.263 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -542.599312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.599312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.920380 (E_RNA) where: Base-Base interactions energy: -368.855 where: short stacking energy: -158.948 Base-Backbone interact. energy: -0.378 local terms energy: -173.687266 where: bonds (distance) C4'-P energy: -28.949 bonds (distance) P-C4' energy: -39.029 flat angles C4'-P-C4' energy: -34.273 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -46.975 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: 3 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -527.642453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.642453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.642453 (E_RNA) where: Base-Base interactions energy: -361.091 where: short stacking energy: -157.649 Base-Backbone interact. energy: -0.193 local terms energy: -166.358027 where: bonds (distance) C4'-P energy: -25.972 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -38.898 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -46.548 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: 4, replica: 9 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -503.968666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.968666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.061727 (E_RNA) where: Base-Base interactions energy: -347.456 where: short stacking energy: -147.054 Base-Backbone interact. energy: 0.778 local terms energy: -157.383532 where: bonds (distance) C4'-P energy: -30.749 bonds (distance) P-C4' energy: -29.988 flat angles C4'-P-C4' energy: -35.483 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -38.376 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: 5, replica: 6 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -499.642461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.642461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.915523 (E_RNA) where: Base-Base interactions energy: -336.479 where: short stacking energy: -158.427 Base-Backbone interact. energy: -0.089 local terms energy: -163.348138 where: bonds (distance) C4'-P energy: -30.642 bonds (distance) P-C4' energy: -31.867 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -25.706 tors. eta vs tors. theta energy: -47.426 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: 6, replica: 8 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -383.443533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.443533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.519738 (E_RNA) where: Base-Base interactions energy: -240.461 where: short stacking energy: -103.724 Base-Backbone interact. energy: -0.254 local terms energy: -142.804592 where: bonds (distance) C4'-P energy: -26.734 bonds (distance) P-C4' energy: -39.469 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -22.465 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: 7, replica: 7 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -355.193659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.193659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.773034 (E_RNA) where: Base-Base interactions energy: -218.243 where: short stacking energy: -93.818 Base-Backbone interact. energy: -1.355 local terms energy: -136.174481 where: bonds (distance) C4'-P energy: -26.092 bonds (distance) P-C4' energy: -35.908 flat angles C4'-P-C4' energy: -26.743 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -27.749 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: 10 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -365.036078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.036078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.266315 (E_RNA) where: Base-Base interactions energy: -232.583 where: short stacking energy: -119.217 Base-Backbone interact. energy: 0.690 local terms energy: -133.372987 where: bonds (distance) C4'-P energy: -13.074 bonds (distance) P-C4' energy: -34.050 flat angles C4'-P-C4' energy: -35.876 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -32.121 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: 9, replica: 2 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -338.665171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.665171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.551258 (E_RNA) where: Base-Base interactions energy: -191.689 where: short stacking energy: -87.092 Base-Backbone interact. energy: -1.072 local terms energy: -146.790903 where: bonds (distance) C4'-P energy: -38.047 bonds (distance) P-C4' energy: -30.025 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -24.683 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: 10, replica: 1 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -332.433694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.433694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.741292 (E_RNA) where: Base-Base interactions energy: -207.858 where: short stacking energy: -86.893 Base-Backbone interact. energy: -0.512 local terms energy: -124.371076 where: bonds (distance) C4'-P energy: -20.213 bonds (distance) P-C4' energy: -37.886 flat angles C4'-P-C4' energy: -32.786 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -11.126 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: 1, replica: 5 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -571.631510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.631510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.809002 (E_RNA) where: Base-Base interactions energy: -405.031 where: short stacking energy: -159.922 Base-Backbone interact. energy: -0.492 local terms energy: -166.286300 where: bonds (distance) C4'-P energy: -29.495 bonds (distance) P-C4' energy: -35.138 flat angles C4'-P-C4' energy: -39.254 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: -44.227 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: 4 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -539.641699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.641699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.803450 (E_RNA) where: Base-Base interactions energy: -356.836 where: short stacking energy: -153.974 Base-Backbone interact. energy: -0.450 local terms energy: -182.517277 where: bonds (distance) C4'-P energy: -32.931 bonds (distance) P-C4' energy: -34.179 flat angles C4'-P-C4' energy: -42.938 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -46.986 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -541.321182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.321182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.428758 (E_RNA) where: Base-Base interactions energy: -369.514 where: short stacking energy: -156.256 Base-Backbone interact. energy: -1.204 local terms energy: -170.711556 where: bonds (distance) C4'-P energy: -30.984 bonds (distance) P-C4' energy: -34.622 flat angles C4'-P-C4' energy: -36.582 flat angles P-C4'-P energy: -25.537 tors. eta vs tors. theta energy: -42.986 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -527.373563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.373563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.042718 (E_RNA) where: Base-Base interactions energy: -358.041 where: short stacking energy: -158.399 Base-Backbone interact. energy: -0.294 local terms energy: -171.708424 where: bonds (distance) C4'-P energy: -36.424 bonds (distance) P-C4' energy: -33.035 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -50.060 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: 5, replica: 6 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -451.460304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.460304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.827394 (E_RNA) where: Base-Base interactions energy: -294.234 where: short stacking energy: -139.772 Base-Backbone interact. energy: -0.141 local terms energy: -157.451565 where: bonds (distance) C4'-P energy: -34.993 bonds (distance) P-C4' energy: -32.706 flat angles C4'-P-C4' energy: -34.751 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -33.149 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -374.682518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.682518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.976257 (E_RNA) where: Base-Base interactions energy: -240.696 where: short stacking energy: -121.491 Base-Backbone interact. energy: -0.075 local terms energy: -134.205237 where: bonds (distance) C4'-P energy: -19.795 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -34.192 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -32.894 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -374.294116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.294116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.380016 (E_RNA) where: Base-Base interactions energy: -242.528 where: short stacking energy: -112.628 Base-Backbone interact. energy: -0.367 local terms energy: -131.485302 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -35.118 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -23.527 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: 8, replica: 2 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -372.025474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.025474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.122189 (E_RNA) where: Base-Base interactions energy: -241.197 where: short stacking energy: -112.941 Base-Backbone interact. energy: -0.691 local terms energy: -130.234463 where: bonds (distance) C4'-P energy: -30.612 bonds (distance) P-C4' energy: -31.538 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -15.337 tors. eta vs tors. theta energy: -21.115 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: 9, replica: 10 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -335.130434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.130434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.380613 (E_RNA) where: Base-Base interactions energy: -208.786 where: short stacking energy: -95.508 Base-Backbone interact. energy: -0.480 local terms energy: -126.114730 where: bonds (distance) C4'-P energy: -30.313 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -34.361 flat angles P-C4'-P energy: -13.653 tors. eta vs tors. theta energy: -17.458 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -327.734967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.734967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.890098 (E_RNA) where: Base-Base interactions energy: -194.234 where: short stacking energy: -83.960 Base-Backbone interact. energy: -0.168 local terms energy: -134.488268 where: bonds (distance) C4'-P energy: -30.217 bonds (distance) P-C4' energy: -33.859 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -22.622 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: 1, replica: 5 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -571.784979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.784979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.812181 (E_RNA) where: Base-Base interactions energy: -401.619 where: short stacking energy: -175.505 Base-Backbone interact. energy: -0.274 local terms energy: -171.919151 where: bonds (distance) C4'-P energy: -33.852 bonds (distance) P-C4' energy: -33.394 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -54.121 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: 2, replica: 4 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -535.936546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.936546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.996876 (E_RNA) where: Base-Base interactions energy: -361.508 where: short stacking energy: -158.716 Base-Backbone interact. energy: -0.028 local terms energy: -174.460238 where: bonds (distance) C4'-P energy: -38.966 bonds (distance) P-C4' energy: -33.284 flat angles C4'-P-C4' energy: -34.997 flat angles P-C4'-P energy: -25.686 tors. eta vs tors. theta energy: -41.526 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: 9 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -528.638912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.638912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.737825 (E_RNA) where: Base-Base interactions energy: -364.305 where: short stacking energy: -161.048 Base-Backbone interact. energy: -0.182 local terms energy: -164.251153 where: bonds (distance) C4'-P energy: -35.406 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -13.504 tors. eta vs tors. theta energy: -55.937 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -520.989790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.989790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.160841 (E_RNA) where: Base-Base interactions energy: -372.369 where: short stacking energy: -153.983 Base-Backbone interact. energy: -0.670 local terms energy: -148.121052 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -35.854 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -39.185 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: 6 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -469.487506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.487506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.844705 (E_RNA) where: Base-Base interactions energy: -316.437 where: short stacking energy: -140.320 Base-Backbone interact. energy: -0.160 local terms energy: -153.248065 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -30.276 flat angles C4'-P-C4' energy: -34.005 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -36.710 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: 7 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -368.097276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.097276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.465325 (E_RNA) where: Base-Base interactions energy: -233.754 where: short stacking energy: -105.893 Base-Backbone interact. energy: -1.518 local terms energy: -133.192766 where: bonds (distance) C4'-P energy: -34.591 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -24.586 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -29.324 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -381.236647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.236647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.291175 (E_RNA) where: Base-Base interactions energy: -235.695 where: short stacking energy: -121.372 Base-Backbone interact. energy: -1.003 local terms energy: -144.592863 where: bonds (distance) C4'-P energy: -31.896 bonds (distance) P-C4' energy: -28.746 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -35.204 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -343.748114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.748114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.872792 (E_RNA) where: Base-Base interactions energy: -208.085 where: short stacking energy: -88.336 Base-Backbone interact. energy: -0.780 local terms energy: -135.007358 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -34.580 flat angles C4'-P-C4' energy: -35.842 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -18.234 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -330.188337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.188337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.253469 (E_RNA) where: Base-Base interactions energy: -213.548 where: short stacking energy: -95.165 Base-Backbone interact. energy: -0.210 local terms energy: -116.495581 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -32.829 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -12.342 tors. eta vs tors. theta energy: -13.227 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: 10, replica: 10 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -345.429227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.429227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.605021 (E_RNA) where: Base-Base interactions energy: -222.004 where: short stacking energy: -98.299 Base-Backbone interact. energy: -0.381 local terms energy: -123.219774 where: bonds (distance) C4'-P energy: -30.934 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -16.016 tors. eta vs tors. theta energy: -21.094 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: 1, replica: 5 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -584.689858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.689858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.023201 (E_RNA) where: Base-Base interactions energy: -400.283 where: short stacking energy: -170.928 Base-Backbone interact. energy: -0.341 local terms energy: -184.398967 where: bonds (distance) C4'-P energy: -39.508 bonds (distance) P-C4' energy: -33.175 flat angles C4'-P-C4' energy: -35.094 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -50.887 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -558.299277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.299277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.448102 (E_RNA) where: Base-Base interactions energy: -377.151 where: short stacking energy: -164.387 Base-Backbone interact. energy: -0.710 local terms energy: -180.587069 where: bonds (distance) C4'-P energy: -29.724 bonds (distance) P-C4' energy: -35.320 flat angles C4'-P-C4' energy: -33.578 flat angles P-C4'-P energy: -28.353 tors. eta vs tors. theta energy: -53.612 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -526.381426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.381426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.533915 (E_RNA) where: Base-Base interactions energy: -360.596 where: short stacking energy: -152.556 Base-Backbone interact. energy: -0.464 local terms energy: -165.473601 where: bonds (distance) C4'-P energy: -34.461 bonds (distance) P-C4' energy: -36.132 flat angles C4'-P-C4' energy: -35.111 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -41.762 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: 3 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -501.406984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.406984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.795946 (E_RNA) where: Base-Base interactions energy: -333.411 where: short stacking energy: -148.428 Base-Backbone interact. energy: -0.094 local terms energy: -168.291851 where: bonds (distance) C4'-P energy: -30.782 bonds (distance) P-C4' energy: -31.722 flat angles C4'-P-C4' energy: -40.312 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -43.756 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -476.602444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.602444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.702059 (E_RNA) where: Base-Base interactions energy: -322.835 where: short stacking energy: -148.700 Base-Backbone interact. energy: 0.272 local terms energy: -154.138863 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -38.070 flat angles P-C4'-P energy: -27.199 tors. eta vs tors. theta energy: -33.209 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: 6, replica: 7 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -387.585756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.585756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.652218 (E_RNA) where: Base-Base interactions energy: -245.397 where: short stacking energy: -99.648 Base-Backbone interact. energy: 0.384 local terms energy: -142.639061 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -36.434 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -29.087 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -388.891607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.891607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.191251 (E_RNA) where: Base-Base interactions energy: -254.515 where: short stacking energy: -105.233 Base-Backbone interact. energy: 1.711 local terms energy: -136.387237 where: bonds (distance) C4'-P energy: -30.580 bonds (distance) P-C4' energy: -31.550 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -20.523 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -353.486306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.486306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.950583 (E_RNA) where: Base-Base interactions energy: -226.001 where: short stacking energy: -101.357 Base-Backbone interact. energy: -0.136 local terms energy: -127.813219 where: bonds (distance) C4'-P energy: -28.194 bonds (distance) P-C4' energy: -29.796 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -17.191 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: 9, replica: 8 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -342.072026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.072026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.072026 (E_RNA) where: Base-Base interactions energy: -227.135 where: short stacking energy: -103.554 Base-Backbone interact. energy: 0.478 local terms energy: -115.414936 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -20.427 flat angles C4'-P-C4' energy: -34.693 flat angles P-C4'-P energy: -15.637 tors. eta vs tors. theta energy: -20.087 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: 10, replica: 10 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -328.915448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.915448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.017751 (E_RNA) where: Base-Base interactions energy: -208.567 where: short stacking energy: -90.882 Base-Backbone interact. energy: -0.532 local terms energy: -119.918724 where: bonds (distance) C4'-P energy: -28.861 bonds (distance) P-C4' energy: -29.004 flat angles C4'-P-C4' energy: -27.139 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -15.665 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: 1, replica: 5 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -579.271309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.271309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.480137 (E_RNA) where: Base-Base interactions energy: -400.314 where: short stacking energy: -166.087 Base-Backbone interact. energy: -0.021 local terms energy: -179.144990 where: bonds (distance) C4'-P energy: -30.725 bonds (distance) P-C4' energy: -33.229 flat angles C4'-P-C4' energy: -41.680 flat angles P-C4'-P energy: -27.585 tors. eta vs tors. theta energy: -45.926 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: 9 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -565.207236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.207236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.352231 (E_RNA) where: Base-Base interactions energy: -383.612 where: short stacking energy: -166.212 Base-Backbone interact. energy: 0.070 local terms energy: -181.809582 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -36.274 flat angles C4'-P-C4' energy: -36.239 flat angles P-C4'-P energy: -26.815 tors. eta vs tors. theta energy: -53.924 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: 3 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -521.696230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.696230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.257639 (E_RNA) where: Base-Base interactions energy: -348.196 where: short stacking energy: -147.519 Base-Backbone interact. energy: -0.606 local terms energy: -173.455897 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -37.407 flat angles C4'-P-C4' energy: -38.190 flat angles P-C4'-P energy: -26.932 tors. eta vs tors. theta energy: -43.670 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: 4, replica: 4 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -521.843611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.843611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.293661 (E_RNA) where: Base-Base interactions energy: -359.645 where: short stacking energy: -143.553 Base-Backbone interact. energy: -0.200 local terms energy: -162.448158 where: bonds (distance) C4'-P energy: -28.111 bonds (distance) P-C4' energy: -32.454 flat angles C4'-P-C4' energy: -36.384 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -44.423 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -454.534564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.534564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.685808 (E_RNA) where: Base-Base interactions energy: -300.127 where: short stacking energy: -121.902 Base-Backbone interact. energy: -0.295 local terms energy: -154.263848 where: bonds (distance) C4'-P energy: -30.380 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -27.345 tors. eta vs tors. theta energy: -37.975 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -390.508504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.508504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.311555 (E_RNA) where: Base-Base interactions energy: -236.313 where: short stacking energy: -122.059 Base-Backbone interact. energy: -0.253 local terms energy: -154.745859 where: bonds (distance) C4'-P energy: -28.990 bonds (distance) P-C4' energy: -37.393 flat angles C4'-P-C4' energy: -34.664 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -32.550 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -396.970638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.970638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.054896 (E_RNA) where: Base-Base interactions energy: -252.456 where: short stacking energy: -104.623 Base-Backbone interact. energy: -1.021 local terms energy: -143.578444 where: bonds (distance) C4'-P energy: -29.470 bonds (distance) P-C4' energy: -37.671 flat angles C4'-P-C4' energy: -32.941 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -21.952 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -346.469660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.469660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.579840 (E_RNA) where: Base-Base interactions energy: -237.910 where: short stacking energy: -95.420 Base-Backbone interact. energy: 0.812 local terms energy: -109.481990 where: bonds (distance) C4'-P energy: -20.867 bonds (distance) P-C4' energy: -23.590 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -13.730 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: 9, replica: 10 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -346.342997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.342997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.108815 (E_RNA) where: Base-Base interactions energy: -209.234 where: short stacking energy: -105.249 Base-Backbone interact. energy: -0.440 local terms energy: -140.434855 where: bonds (distance) C4'-P energy: -28.903 bonds (distance) P-C4' energy: -31.501 flat angles C4'-P-C4' energy: -34.657 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -23.735 Dist. restrs. and SS energy: 3.766 (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: 8 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -326.984141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.984141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.077962 (E_RNA) where: Base-Base interactions energy: -205.965 where: short stacking energy: -94.362 Base-Backbone interact. energy: 0.092 local terms energy: -121.204259 where: bonds (distance) C4'-P energy: -19.058 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -15.793 tors. eta vs tors. theta energy: -25.348 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: 1, replica: 5 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -576.355911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.355911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.381788 (E_RNA) where: Base-Base interactions energy: -391.462 where: short stacking energy: -175.005 Base-Backbone interact. energy: -0.644 local terms energy: -184.275102 where: bonds (distance) C4'-P energy: -29.250 bonds (distance) P-C4' energy: -32.771 flat angles C4'-P-C4' energy: -41.656 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -56.076 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -559.854194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.854194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.909738 (E_RNA) where: Base-Base interactions energy: -384.948 where: short stacking energy: -160.900 Base-Backbone interact. energy: -0.089 local terms energy: -174.872313 where: bonds (distance) C4'-P energy: -30.697 bonds (distance) P-C4' energy: -30.438 flat angles C4'-P-C4' energy: -38.248 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -52.932 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -539.502945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.502945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.730191 (E_RNA) where: Base-Base interactions energy: -370.055 where: short stacking energy: -162.524 Base-Backbone interact. energy: 0.822 local terms energy: -170.497036 where: bonds (distance) C4'-P energy: -31.221 bonds (distance) P-C4' energy: -33.296 flat angles C4'-P-C4' energy: -39.033 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -44.849 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: 4 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -513.153467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.153467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.341002 (E_RNA) where: Base-Base interactions energy: -342.735 where: short stacking energy: -141.646 Base-Backbone interact. energy: 0.660 local terms energy: -171.266055 where: bonds (distance) C4'-P energy: -29.971 bonds (distance) P-C4' energy: -32.740 flat angles C4'-P-C4' energy: -38.097 flat angles P-C4'-P energy: -27.116 tors. eta vs tors. theta energy: -43.343 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: 399 Temperature: 1.100000 Total energy: -492.670913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.670913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.721498 (E_RNA) where: Base-Base interactions energy: -339.085 where: short stacking energy: -147.044 Base-Backbone interact. energy: 1.332 local terms energy: -154.968484 where: bonds (distance) C4'-P energy: -29.283 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -40.088 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -413.668868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.668868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.977208 (E_RNA) where: Base-Base interactions energy: -267.835 where: short stacking energy: -124.019 Base-Backbone interact. energy: -0.105 local terms energy: -146.037496 where: bonds (distance) C4'-P energy: -29.610 bonds (distance) P-C4' energy: -38.519 flat angles C4'-P-C4' energy: -24.263 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -31.886 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -363.753969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.753969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.582470 (E_RNA) where: Base-Base interactions energy: -228.229 where: short stacking energy: -107.755 Base-Backbone interact. energy: -0.538 local terms energy: -135.815346 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -40.162 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -28.566 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: 8, replica: 10 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -370.376969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.376969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.751136 (E_RNA) where: Base-Base interactions energy: -230.906 where: short stacking energy: -123.266 Base-Backbone interact. energy: -0.203 local terms energy: -139.642248 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -31.530 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -34.858 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -340.080927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.080927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.025049 (E_RNA) where: Base-Base interactions energy: -207.157 where: short stacking energy: -93.169 Base-Backbone interact. energy: -0.396 local terms energy: -133.471654 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -38.659 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -20.883 tors. eta vs tors. theta energy: -15.421 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: 10, replica: 8 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -329.771715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.771715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.224891 (E_RNA) where: Base-Base interactions energy: -202.659 where: short stacking energy: -101.415 Base-Backbone interact. energy: -0.350 local terms energy: -128.215348 where: bonds (distance) C4'-P energy: -38.785 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -16.015 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: 1, replica: 5 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -571.933593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.933593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.056244 (E_RNA) where: Base-Base interactions energy: -389.654 where: short stacking energy: -166.744 Base-Backbone interact. energy: -1.287 local terms energy: -181.115272 where: bonds (distance) C4'-P energy: -32.352 bonds (distance) P-C4' energy: -34.673 flat angles C4'-P-C4' energy: -35.448 flat angles P-C4'-P energy: -25.492 tors. eta vs tors. theta energy: -53.150 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: 9 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -545.015265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.015265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.155728 (E_RNA) where: Base-Base interactions energy: -357.335 where: short stacking energy: -169.934 Base-Backbone interact. energy: -0.094 local terms energy: -187.726724 where: bonds (distance) C4'-P energy: -36.808 bonds (distance) P-C4' energy: -29.055 flat angles C4'-P-C4' energy: -41.433 flat angles P-C4'-P energy: -29.847 tors. eta vs tors. theta energy: -50.583 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: 3 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -528.212959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.212959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.306392 (E_RNA) where: Base-Base interactions energy: -350.444 where: short stacking energy: -165.928 Base-Backbone interact. energy: -0.314 local terms energy: -177.548668 where: bonds (distance) C4'-P energy: -31.019 bonds (distance) P-C4' energy: -34.621 flat angles C4'-P-C4' energy: -35.159 flat angles P-C4'-P energy: -26.277 tors. eta vs tors. theta energy: -50.473 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -528.884080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.884080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.115605 (E_RNA) where: Base-Base interactions energy: -351.328 where: short stacking energy: -158.694 Base-Backbone interact. energy: 0.301 local terms energy: -178.088789 where: bonds (distance) C4'-P energy: -39.069 bonds (distance) P-C4' energy: -31.783 flat angles C4'-P-C4' energy: -35.988 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -50.295 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -400.362933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.362933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.760797 (E_RNA) where: Base-Base interactions energy: -254.697 where: short stacking energy: -113.400 Base-Backbone interact. energy: 0.673 local terms energy: -146.736261 where: bonds (distance) C4'-P energy: -26.643 bonds (distance) P-C4' energy: -32.059 flat angles C4'-P-C4' energy: -34.373 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -28.146 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -471.787626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.787626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.852978 (E_RNA) where: Base-Base interactions energy: -315.726 where: short stacking energy: -138.343 Base-Backbone interact. energy: 3.125 local terms energy: -159.251339 where: bonds (distance) C4'-P energy: -26.046 bonds (distance) P-C4' energy: -30.892 flat angles C4'-P-C4' energy: -38.434 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -37.925 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: 7, replica: 10 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -363.617613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.617613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.153416 (E_RNA) where: Base-Base interactions energy: -229.996 where: short stacking energy: -125.837 Base-Backbone interact. energy: 1.094 local terms energy: -135.251320 where: bonds (distance) C4'-P energy: -33.250 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: -30.567 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -346.052105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.052105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.175922 (E_RNA) where: Base-Base interactions energy: -212.641 where: short stacking energy: -95.688 Base-Backbone interact. energy: -0.133 local terms energy: -133.401566 where: bonds (distance) C4'-P energy: -35.052 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -26.801 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -20.763 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: 9, replica: 8 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -350.501106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.501106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.734954 (E_RNA) where: Base-Base interactions energy: -223.693 where: short stacking energy: -98.835 Base-Backbone interact. energy: 0.692 local terms energy: -127.734686 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -28.204 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: -22.072 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: 10, replica: 2 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -314.057662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.057662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.639242 (E_RNA) where: Base-Base interactions energy: -185.842 where: short stacking energy: -84.023 Base-Backbone interact. energy: -0.358 local terms energy: -129.439204 where: bonds (distance) C4'-P energy: -26.447 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -20.699 Dist. restrs. and SS energy: 1.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -582.741707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.741707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.002999 (E_RNA) where: Base-Base interactions energy: -404.029 where: short stacking energy: -179.310 Base-Backbone interact. energy: -0.233 local terms energy: -178.740904 where: bonds (distance) C4'-P energy: -33.829 bonds (distance) P-C4' energy: -37.892 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -51.628 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -550.798863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.798863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.904847 (E_RNA) where: Base-Base interactions energy: -371.195 where: short stacking energy: -170.402 Base-Backbone interact. energy: -0.035 local terms energy: -179.674205 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -30.953 flat angles C4'-P-C4' energy: -36.500 flat angles P-C4'-P energy: -30.812 tors. eta vs tors. theta energy: -53.046 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -532.847580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.847580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.201202 (E_RNA) where: Base-Base interactions energy: -368.602 where: short stacking energy: -161.573 Base-Backbone interact. energy: -0.053 local terms energy: -164.546991 where: bonds (distance) C4'-P energy: -30.121 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -34.579 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -45.253 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -520.581650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.581650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.587872 (E_RNA) where: Base-Base interactions energy: -357.046 where: short stacking energy: -154.725 Base-Backbone interact. energy: -0.200 local terms energy: -163.341997 where: bonds (distance) C4'-P energy: -33.760 bonds (distance) P-C4' energy: -21.348 flat angles C4'-P-C4' energy: -39.773 flat angles P-C4'-P energy: -26.742 tors. eta vs tors. theta energy: -41.719 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -416.186762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.186762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.093989 (E_RNA) where: Base-Base interactions energy: -271.177 where: short stacking energy: -132.051 Base-Backbone interact. energy: -0.167 local terms energy: -145.749493 where: bonds (distance) C4'-P energy: -28.816 bonds (distance) P-C4' energy: -33.565 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -14.334 tors. eta vs tors. theta energy: -37.736 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -463.314336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.314336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.377164 (E_RNA) where: Base-Base interactions energy: -317.900 where: short stacking energy: -138.767 Base-Backbone interact. energy: -0.141 local terms energy: -145.336214 where: bonds (distance) C4'-P energy: -30.182 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -33.855 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -36.537 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -379.412282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.412282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.436862 (E_RNA) where: Base-Base interactions energy: -248.925 where: short stacking energy: -123.351 Base-Backbone interact. energy: 0.707 local terms energy: -131.218738 where: bonds (distance) C4'-P energy: -16.739 bonds (distance) P-C4' energy: -31.589 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -26.424 tors. eta vs tors. theta energy: -25.440 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: 8, replica: 8 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -364.944997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.944997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.196638 (E_RNA) where: Base-Base interactions energy: -215.460 where: short stacking energy: -93.516 Base-Backbone interact. energy: -0.462 local terms energy: -149.274803 where: bonds (distance) C4'-P energy: -33.248 bonds (distance) P-C4' energy: -33.042 flat angles C4'-P-C4' energy: -38.716 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -24.054 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: 9, replica: 7 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -327.978860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.978860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.214035 (E_RNA) where: Base-Base interactions energy: -213.039 where: short stacking energy: -103.415 Base-Backbone interact. energy: 0.236 local terms energy: -115.410653 where: bonds (distance) C4'-P energy: -20.068 bonds (distance) P-C4' energy: -34.767 flat angles C4'-P-C4' energy: -26.346 flat angles P-C4'-P energy: -16.454 tors. eta vs tors. theta energy: -17.776 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -332.596753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.596753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.705463 (E_RNA) where: Base-Base interactions energy: -212.947 where: short stacking energy: -94.116 Base-Backbone interact. energy: -0.848 local terms energy: -118.910825 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: -20.873 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -564.846593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.846593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.916873 (E_RNA) where: Base-Base interactions energy: -377.218 where: short stacking energy: -168.615 Base-Backbone interact. energy: -0.433 local terms energy: -187.265601 where: bonds (distance) C4'-P energy: -36.742 bonds (distance) P-C4' energy: -38.866 flat angles C4'-P-C4' energy: -35.996 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -50.393 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: 3 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -553.801104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.801104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.897728 (E_RNA) where: Base-Base interactions energy: -372.152 where: short stacking energy: -168.668 Base-Backbone interact. energy: -0.633 local terms energy: -181.112510 where: bonds (distance) C4'-P energy: -30.799 bonds (distance) P-C4' energy: -32.551 flat angles C4'-P-C4' energy: -35.983 flat angles P-C4'-P energy: -31.665 tors. eta vs tors. theta energy: -50.115 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: 9 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -544.954586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.954586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.035281 (E_RNA) where: Base-Base interactions energy: -372.005 where: short stacking energy: -160.590 Base-Backbone interact. energy: 1.515 local terms energy: -174.545036 where: bonds (distance) C4'-P energy: -36.059 bonds (distance) P-C4' energy: -34.705 flat angles C4'-P-C4' energy: -37.154 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -42.687 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -500.912780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.912780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.240511 (E_RNA) where: Base-Base interactions energy: -343.819 where: short stacking energy: -147.304 Base-Backbone interact. energy: -1.255 local terms energy: -156.165966 where: bonds (distance) C4'-P energy: -27.305 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -37.345 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -43.717 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: 6 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -473.101344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.101344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.334836 (E_RNA) where: Base-Base interactions energy: -325.972 where: short stacking energy: -140.814 Base-Backbone interact. energy: -1.263 local terms energy: -146.100747 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -26.095 flat angles P-C4'-P energy: -28.027 tors. eta vs tors. theta energy: -40.940 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -408.591875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.591875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.709073 (E_RNA) where: Base-Base interactions energy: -268.025 where: short stacking energy: -121.014 Base-Backbone interact. energy: 0.089 local terms energy: -140.773365 where: bonds (distance) C4'-P energy: -22.945 bonds (distance) P-C4' energy: -34.316 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -30.101 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: 8 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -365.466767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.466767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.798869 (E_RNA) where: Base-Base interactions energy: -230.872 where: short stacking energy: -97.600 Base-Backbone interact. energy: -0.056 local terms energy: -134.870313 where: bonds (distance) C4'-P energy: -33.750 bonds (distance) P-C4' energy: -31.561 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -15.475 tors. eta vs tors. theta energy: -20.861 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: 8, replica: 10 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -355.563012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.563012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.106197 (E_RNA) where: Base-Base interactions energy: -219.494 where: short stacking energy: -95.259 Base-Backbone interact. energy: -0.414 local terms energy: -136.197866 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -33.541 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -25.551 tors. eta vs tors. theta energy: -18.378 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -341.171131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.171131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.400150 (E_RNA) where: Base-Base interactions energy: -213.259 where: short stacking energy: -107.414 Base-Backbone interact. energy: -1.345 local terms energy: -126.796248 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -24.276 flat angles C4'-P-C4' energy: -26.867 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -27.639 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: 10, replica: 7 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -325.447384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.447384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.649661 (E_RNA) where: Base-Base interactions energy: -207.187 where: short stacking energy: -91.448 Base-Backbone interact. energy: -0.645 local terms energy: -117.816910 where: bonds (distance) C4'-P energy: -29.857 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -15.617 tors. eta vs tors. theta energy: -18.235 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: 1, replica: 5 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -570.062936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.062936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.125742 (E_RNA) where: Base-Base interactions energy: -380.065 where: short stacking energy: -171.798 Base-Backbone interact. energy: -0.411 local terms energy: -189.649557 where: bonds (distance) C4'-P energy: -37.044 bonds (distance) P-C4' energy: -33.733 flat angles C4'-P-C4' energy: -42.444 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -51.513 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: 3 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -553.120933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.120933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.256117 (E_RNA) where: Base-Base interactions energy: -371.313 where: short stacking energy: -165.127 Base-Backbone interact. energy: -0.004 local terms energy: -181.939022 where: bonds (distance) C4'-P energy: -36.933 bonds (distance) P-C4' energy: -35.258 flat angles C4'-P-C4' energy: -34.183 flat angles P-C4'-P energy: -26.166 tors. eta vs tors. theta energy: -49.399 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -543.205922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.205922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.309629 (E_RNA) where: Base-Base interactions energy: -378.668 where: short stacking energy: -169.522 Base-Backbone interact. energy: -0.183 local terms energy: -164.459387 where: bonds (distance) C4'-P energy: -27.495 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -37.736 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -49.694 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -514.237272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.237272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.290121 (E_RNA) where: Base-Base interactions energy: -353.065 where: short stacking energy: -142.861 Base-Backbone interact. energy: -0.537 local terms energy: -160.688784 where: bonds (distance) C4'-P energy: -29.744 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -37.583 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -40.627 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -511.322605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.322605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.630454 (E_RNA) where: Base-Base interactions energy: -347.834 where: short stacking energy: -155.170 Base-Backbone interact. energy: -0.204 local terms energy: -163.591801 where: bonds (distance) C4'-P energy: -28.343 bonds (distance) P-C4' energy: -34.176 flat angles C4'-P-C4' energy: -35.843 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -42.740 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -384.480888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.480888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.773870 (E_RNA) where: Base-Base interactions energy: -249.615 where: short stacking energy: -112.568 Base-Backbone interact. energy: -0.451 local terms energy: -134.708166 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -31.273 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -16.075 tors. eta vs tors. theta energy: -30.296 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -373.023187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.023187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.140710 (E_RNA) where: Base-Base interactions energy: -239.437 where: short stacking energy: -120.699 Base-Backbone interact. energy: 0.592 local terms energy: -134.295749 where: bonds (distance) C4'-P energy: -26.054 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -27.271 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -31.127 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: 8, replica: 10 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -361.228705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.228705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.286570 (E_RNA) where: Base-Base interactions energy: -245.505 where: short stacking energy: -104.153 Base-Backbone interact. energy: -0.278 local terms energy: -115.503513 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -13.563 tors. eta vs tors. theta energy: -15.353 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -314.531303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.531303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.626975 (E_RNA) where: Base-Base interactions energy: -215.176 where: short stacking energy: -97.409 Base-Backbone interact. energy: -0.321 local terms energy: -99.129403 where: bonds (distance) C4'-P energy: -17.207 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -10.326 tors. eta vs tors. theta energy: -12.763 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -331.445538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.445538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.685447 (E_RNA) where: Base-Base interactions energy: -205.937 where: short stacking energy: -90.489 Base-Backbone interact. energy: -1.274 local terms energy: -124.474497 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -28.427 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -19.927 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: 1, replica: 3 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -562.027611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.027611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.240106 (E_RNA) where: Base-Base interactions energy: -386.512 where: short stacking energy: -172.145 Base-Backbone interact. energy: -0.699 local terms energy: -175.029063 where: bonds (distance) C4'-P energy: -30.814 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -33.720 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -55.585 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: 5 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -552.883090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.883090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.069849 (E_RNA) where: Base-Base interactions energy: -380.121 where: short stacking energy: -158.909 Base-Backbone interact. energy: -0.017 local terms energy: -172.932543 where: bonds (distance) C4'-P energy: -30.631 bonds (distance) P-C4' energy: -33.339 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -52.952 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: 404 Temperature: 1.000000 Total energy: -542.114373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.114373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.241937 (E_RNA) where: Base-Base interactions energy: -366.896 where: short stacking energy: -155.785 Base-Backbone interact. energy: -0.268 local terms energy: -175.078174 where: bonds (distance) C4'-P energy: -34.459 bonds (distance) P-C4' energy: -31.637 flat angles C4'-P-C4' energy: -39.455 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -48.280 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -522.695255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.695255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.808282 (E_RNA) where: Base-Base interactions energy: -355.762 where: short stacking energy: -146.345 Base-Backbone interact. energy: -0.174 local terms energy: -166.871381 where: bonds (distance) C4'-P energy: -33.039 bonds (distance) P-C4' energy: -34.498 flat angles C4'-P-C4' energy: -34.289 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: -48.630 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -502.521947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.521947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.813258 (E_RNA) where: Base-Base interactions energy: -342.840 where: short stacking energy: -155.013 Base-Backbone interact. energy: 0.548 local terms energy: -160.521013 where: bonds (distance) C4'-P energy: -29.390 bonds (distance) P-C4' energy: -30.217 flat angles C4'-P-C4' energy: -35.081 flat angles P-C4'-P energy: -28.758 tors. eta vs tors. theta energy: -37.075 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -387.534876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.534876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.664806 (E_RNA) where: Base-Base interactions energy: -240.765 where: short stacking energy: -98.547 Base-Backbone interact. energy: -0.515 local terms energy: -146.384497 where: bonds (distance) C4'-P energy: -34.012 bonds (distance) P-C4' energy: -33.752 flat angles C4'-P-C4' energy: -36.517 flat angles P-C4'-P energy: -18.486 tors. eta vs tors. theta energy: -23.617 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: 7, replica: 10 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -358.482379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.482379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.828692 (E_RNA) where: Base-Base interactions energy: -233.011 where: short stacking energy: -116.044 Base-Backbone interact. energy: -1.365 local terms energy: -124.453052 where: bonds (distance) C4'-P energy: -29.920 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -13.685 tors. eta vs tors. theta energy: -29.974 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: 8, replica: 8 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -348.383437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.383437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.609934 (E_RNA) where: Base-Base interactions energy: -209.937 where: short stacking energy: -102.387 Base-Backbone interact. energy: -0.192 local terms energy: -138.480967 where: bonds (distance) C4'-P energy: -23.450 bonds (distance) P-C4' energy: -33.355 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -29.373 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: 9, replica: 7 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -335.715965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.715965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.731974 (E_RNA) where: Base-Base interactions energy: -210.254 where: short stacking energy: -95.692 Base-Backbone interact. energy: 0.004 local terms energy: -125.481444 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -17.555 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -333.071027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.071027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.334797 (E_RNA) where: Base-Base interactions energy: -203.906 where: short stacking energy: -100.680 Base-Backbone interact. energy: 0.657 local terms energy: -130.085856 where: bonds (distance) C4'-P energy: -20.950 bonds (distance) P-C4' energy: -32.069 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -23.691 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: 1, replica: 3 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -563.911329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.911329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.187450 (E_RNA) where: Base-Base interactions energy: -386.549 where: short stacking energy: -169.426 Base-Backbone interact. energy: -0.173 local terms energy: -177.465683 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -32.331 flat angles C4'-P-C4' energy: -36.354 flat angles P-C4'-P energy: -26.568 tors. eta vs tors. theta energy: -52.479 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: 5 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -556.224132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.224132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.442192 (E_RNA) where: Base-Base interactions energy: -382.581 where: short stacking energy: -167.430 Base-Backbone interact. energy: -0.686 local terms energy: -173.174874 where: bonds (distance) C4'-P energy: -29.721 bonds (distance) P-C4' energy: -32.274 flat angles C4'-P-C4' energy: -35.274 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -51.106 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -546.092251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.092251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.290102 (E_RNA) where: Base-Base interactions energy: -369.810 where: short stacking energy: -172.208 Base-Backbone interact. energy: -0.059 local terms energy: -176.421801 where: bonds (distance) C4'-P energy: -32.317 bonds (distance) P-C4' energy: -31.326 flat angles C4'-P-C4' energy: -36.397 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -52.142 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -530.816326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.816326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.041098 (E_RNA) where: Base-Base interactions energy: -355.001 where: short stacking energy: -155.850 Base-Backbone interact. energy: 0.042 local terms energy: -176.081439 where: bonds (distance) C4'-P energy: -33.635 bonds (distance) P-C4' energy: -31.004 flat angles C4'-P-C4' energy: -37.448 flat angles P-C4'-P energy: -29.518 tors. eta vs tors. theta energy: -44.477 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: 6 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -463.179378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.179378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.293954 (E_RNA) where: Base-Base interactions energy: -317.817 where: short stacking energy: -128.749 Base-Backbone interact. energy: -0.254 local terms energy: -145.222416 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -36.434 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -37.321 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -380.299820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.299820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.554007 (E_RNA) where: Base-Base interactions energy: -227.687 where: short stacking energy: -101.206 Base-Backbone interact. energy: -1.720 local terms energy: -151.147397 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -38.186 flat angles C4'-P-C4' energy: -35.505 flat angles P-C4'-P energy: -16.200 tors. eta vs tors. theta energy: -32.721 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -380.042048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.042048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.137841 (E_RNA) where: Base-Base interactions energy: -240.354 where: short stacking energy: -103.335 Base-Backbone interact. energy: -2.885 local terms energy: -136.898290 where: bonds (distance) C4'-P energy: -19.711 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -36.790 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -29.561 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: 8, replica: 8 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -358.867239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.867239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.995844 (E_RNA) where: Base-Base interactions energy: -226.816 where: short stacking energy: -108.293 Base-Backbone interact. energy: -1.096 local terms energy: -131.083654 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -26.704 flat angles C4'-P-C4' energy: -27.905 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -32.101 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: 9, replica: 7 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -333.970766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.970766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.220475 (E_RNA) where: Base-Base interactions energy: -213.668 where: short stacking energy: -106.817 Base-Backbone interact. energy: -0.240 local terms energy: -120.312660 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -18.280 flat angles C4'-P-C4' energy: -33.322 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -22.198 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -334.538190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.538190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.603009 (E_RNA) where: Base-Base interactions energy: -211.342 where: short stacking energy: -97.953 Base-Backbone interact. energy: -0.522 local terms energy: -122.738498 where: bonds (distance) C4'-P energy: -23.392 bonds (distance) P-C4' energy: -32.429 flat angles C4'-P-C4' energy: -23.424 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -22.138 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: 1, replica: 3 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -570.987240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.987240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.067166 (E_RNA) where: Base-Base interactions energy: -385.234 where: short stacking energy: -182.667 Base-Backbone interact. energy: -0.015 local terms energy: -185.817667 where: bonds (distance) C4'-P energy: -34.242 bonds (distance) P-C4' energy: -30.913 flat angles C4'-P-C4' energy: -35.217 flat angles P-C4'-P energy: -28.608 tors. eta vs tors. theta energy: -56.837 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: 2, replica: 5 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -562.594744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.594744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.669605 (E_RNA) where: Base-Base interactions energy: -385.430 where: short stacking energy: -173.037 Base-Backbone interact. energy: -0.295 local terms energy: -176.944587 where: bonds (distance) C4'-P energy: -31.617 bonds (distance) P-C4' energy: -35.845 flat angles C4'-P-C4' energy: -36.366 flat angles P-C4'-P energy: -26.995 tors. eta vs tors. theta energy: -46.122 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -559.018497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.018497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.683859 (E_RNA) where: Base-Base interactions energy: -381.741 where: short stacking energy: -167.652 Base-Backbone interact. energy: -0.032 local terms energy: -178.911230 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -34.511 flat angles C4'-P-C4' energy: -39.343 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -52.564 Dist. restrs. and SS energy: 1.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -512.842398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.842398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.130030 (E_RNA) where: Base-Base interactions energy: -359.137 where: short stacking energy: -149.771 Base-Backbone interact. energy: -0.481 local terms energy: -153.512323 where: bonds (distance) C4'-P energy: -29.463 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -35.876 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -38.591 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -464.113972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.113972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.223570 (E_RNA) where: Base-Base interactions energy: -317.914 where: short stacking energy: -120.713 Base-Backbone interact. energy: -0.313 local terms energy: -145.996419 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -38.058 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -27.862 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -390.416196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.416196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.582377 (E_RNA) where: Base-Base interactions energy: -243.217 where: short stacking energy: -119.983 Base-Backbone interact. energy: -0.171 local terms energy: -147.194698 where: bonds (distance) C4'-P energy: -33.262 bonds (distance) P-C4' energy: -29.335 flat angles C4'-P-C4' energy: -36.824 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -27.354 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -361.747730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.747730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.315100 (E_RNA) where: Base-Base interactions energy: -214.191 where: short stacking energy: -99.872 Base-Backbone interact. energy: -0.253 local terms energy: -147.870930 where: bonds (distance) C4'-P energy: -35.712 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -39.290 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -21.824 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -350.699966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.699966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.291887 (E_RNA) where: Base-Base interactions energy: -223.202 where: short stacking energy: -99.770 Base-Backbone interact. energy: 4.503 local terms energy: -132.593494 where: bonds (distance) C4'-P energy: -31.609 bonds (distance) P-C4' energy: -31.480 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -21.306 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: 2 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -348.329937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.329937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.415127 (E_RNA) where: Base-Base interactions energy: -217.717 where: short stacking energy: -97.586 Base-Backbone interact. energy: -0.488 local terms energy: -130.210820 where: bonds (distance) C4'-P energy: -27.958 bonds (distance) P-C4' energy: -31.594 flat angles C4'-P-C4' energy: -35.546 flat angles P-C4'-P energy: -14.536 tors. eta vs tors. theta energy: -20.577 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: 10, replica: 7 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -331.312830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.312830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.016115 (E_RNA) where: Base-Base interactions energy: -202.540 where: short stacking energy: -94.235 Base-Backbone interact. energy: -0.378 local terms energy: -129.097489 where: bonds (distance) C4'-P energy: -35.315 bonds (distance) P-C4' energy: -34.661 flat angles C4'-P-C4' energy: -25.927 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -15.074 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: 1, replica: 3 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -569.490082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.490082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.689416 (E_RNA) where: Base-Base interactions energy: -385.160 where: short stacking energy: -185.754 Base-Backbone interact. energy: -0.075 local terms energy: -184.454308 where: bonds (distance) C4'-P energy: -32.106 bonds (distance) P-C4' energy: -30.397 flat angles C4'-P-C4' energy: -38.242 flat angles P-C4'-P energy: -25.637 tors. eta vs tors. theta energy: -58.073 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: 5 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -555.217956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.217956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.413888 (E_RNA) where: Base-Base interactions energy: -371.217 where: short stacking energy: -165.628 Base-Backbone interact. energy: -0.304 local terms energy: -183.893267 where: bonds (distance) C4'-P energy: -31.706 bonds (distance) P-C4' energy: -34.632 flat angles C4'-P-C4' energy: -39.363 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -55.838 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: 4 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -533.755688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.755688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.781682 (E_RNA) where: Base-Base interactions energy: -372.533 where: short stacking energy: -160.677 Base-Backbone interact. energy: -0.322 local terms energy: -160.927399 where: bonds (distance) C4'-P energy: -30.329 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -46.664 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -519.012814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.012814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.124552 (E_RNA) where: Base-Base interactions energy: -351.133 where: short stacking energy: -163.319 Base-Backbone interact. energy: -0.151 local terms energy: -167.840081 where: bonds (distance) C4'-P energy: -35.700 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -38.463 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -45.815 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -460.357839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.357839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.414065 (E_RNA) where: Base-Base interactions energy: -310.439 where: short stacking energy: -123.543 Base-Backbone interact. energy: -0.073 local terms energy: -149.901644 where: bonds (distance) C4'-P energy: -34.532 bonds (distance) P-C4' energy: -29.855 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -29.505 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -359.996901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.996901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.126874 (E_RNA) where: Base-Base interactions energy: -224.260 where: short stacking energy: -104.630 Base-Backbone interact. energy: -0.813 local terms energy: -135.054055 where: bonds (distance) C4'-P energy: -27.844 bonds (distance) P-C4' energy: -31.750 flat angles C4'-P-C4' energy: -26.320 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -27.234 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: 7, replica: 10 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -356.951147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.951147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.073789 (E_RNA) where: Base-Base interactions energy: -225.155 where: short stacking energy: -97.961 Base-Backbone interact. energy: 0.448 local terms energy: -132.366399 where: bonds (distance) C4'-P energy: -32.769 bonds (distance) P-C4' energy: -34.061 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -16.115 tors. eta vs tors. theta energy: -16.936 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: 8, replica: 8 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -351.896478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.896478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.150432 (E_RNA) where: Base-Base interactions energy: -215.890 where: short stacking energy: -99.497 Base-Backbone interact. energy: -0.126 local terms energy: -136.134476 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -32.095 flat angles C4'-P-C4' energy: -35.132 flat angles P-C4'-P energy: -16.036 tors. eta vs tors. theta energy: -26.363 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -332.842481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.842481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.942081 (E_RNA) where: Base-Base interactions energy: -209.127 where: short stacking energy: -101.024 Base-Backbone interact. energy: 0.138 local terms energy: -123.952965 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -31.283 flat angles C4'-P-C4' energy: -25.831 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -19.145 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: 10, replica: 7 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -335.433602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.433602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.479737 (E_RNA) where: Base-Base interactions energy: -202.605 where: short stacking energy: -99.155 Base-Backbone interact. energy: 1.971 local terms energy: -134.845998 where: bonds (distance) C4'-P energy: -29.175 bonds (distance) P-C4' energy: -34.861 flat angles C4'-P-C4' energy: -22.168 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -26.359 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -573.888697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.888697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.888697 (E_RNA) where: Base-Base interactions energy: -386.969 where: short stacking energy: -183.033 Base-Backbone interact. energy: -0.265 local terms energy: -186.654820 where: bonds (distance) C4'-P energy: -30.677 bonds (distance) P-C4' energy: -34.547 flat angles C4'-P-C4' energy: -39.382 flat angles P-C4'-P energy: -28.785 tors. eta vs tors. theta energy: -53.263 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: 5 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -560.200531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.200531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.282716 (E_RNA) where: Base-Base interactions energy: -379.220 where: short stacking energy: -160.787 Base-Backbone interact. energy: 0.947 local terms energy: -182.009939 where: bonds (distance) C4'-P energy: -40.112 bonds (distance) P-C4' energy: -32.239 flat angles C4'-P-C4' energy: -38.561 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -50.326 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -539.734246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.734246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.776930 (E_RNA) where: Base-Base interactions energy: -368.641 where: short stacking energy: -153.769 Base-Backbone interact. energy: -0.050 local terms energy: -171.085438 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -38.471 flat angles C4'-P-C4' energy: -37.659 flat angles P-C4'-P energy: -27.387 tors. eta vs tors. theta energy: -41.181 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: 4, replica: 9 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -516.919295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.919295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.026761 (E_RNA) where: Base-Base interactions energy: -349.564 where: short stacking energy: -152.119 Base-Backbone interact. energy: -0.710 local terms energy: -166.752732 where: bonds (distance) C4'-P energy: -32.089 bonds (distance) P-C4' energy: -29.095 flat angles C4'-P-C4' energy: -37.612 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -45.018 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: 5, replica: 6 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -457.653330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.653330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.039090 (E_RNA) where: Base-Base interactions energy: -307.335 where: short stacking energy: -128.327 Base-Backbone interact. energy: -0.339 local terms energy: -150.364508 where: bonds (distance) C4'-P energy: -29.099 bonds (distance) P-C4' energy: -33.815 flat angles C4'-P-C4' energy: -36.290 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: -33.267 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -384.281822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.281822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.535868 (E_RNA) where: Base-Base interactions energy: -248.246 where: short stacking energy: -110.413 Base-Backbone interact. energy: -0.430 local terms energy: -135.859547 where: bonds (distance) C4'-P energy: -32.098 bonds (distance) P-C4' energy: -36.076 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -12.611 tors. eta vs tors. theta energy: -25.276 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -358.538536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.538536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.382913 (E_RNA) where: Base-Base interactions energy: -226.953 where: short stacking energy: -115.524 Base-Backbone interact. energy: -0.255 local terms energy: -132.174486 where: bonds (distance) C4'-P energy: -25.416 bonds (distance) P-C4' energy: -34.076 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -16.235 tors. eta vs tors. theta energy: -25.699 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -371.500933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.500933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.806124 (E_RNA) where: Base-Base interactions energy: -239.352 where: short stacking energy: -121.158 Base-Backbone interact. energy: -0.092 local terms energy: -132.361963 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -19.184 tors. eta vs tors. theta energy: -31.198 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: 9, replica: 7 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -341.714121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.714121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.846497 (E_RNA) where: Base-Base interactions energy: -206.378 where: short stacking energy: -96.134 Base-Backbone interact. energy: -0.120 local terms energy: -135.348438 where: bonds (distance) C4'-P energy: -30.348 bonds (distance) P-C4' energy: -32.939 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -17.531 tors. eta vs tors. theta energy: -22.020 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: 10, replica: 2 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -347.269663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.269663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.690313 (E_RNA) where: Base-Base interactions energy: -218.014 where: short stacking energy: -101.554 Base-Backbone interact. energy: -0.008 local terms energy: -129.669092 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -25.964 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -21.094 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: 1, replica: 3 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -563.176585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.176585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.493563 (E_RNA) where: Base-Base interactions energy: -382.613 where: short stacking energy: -180.482 Base-Backbone interact. energy: -0.069 local terms energy: -180.811009 where: bonds (distance) C4'-P energy: -27.155 bonds (distance) P-C4' energy: -36.485 flat angles C4'-P-C4' energy: -37.170 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -54.082 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -559.324993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.324993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.324993 (E_RNA) where: Base-Base interactions energy: -375.006 where: short stacking energy: -164.153 Base-Backbone interact. energy: -0.865 local terms energy: -183.454408 where: bonds (distance) C4'-P energy: -31.159 bonds (distance) P-C4' energy: -38.815 flat angles C4'-P-C4' energy: -36.845 flat angles P-C4'-P energy: -26.288 tors. eta vs tors. theta energy: -50.348 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -551.916171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.916171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.046929 (E_RNA) where: Base-Base interactions energy: -367.786 where: short stacking energy: -152.483 Base-Backbone interact. energy: -0.028 local terms energy: -184.232155 where: bonds (distance) C4'-P energy: -31.444 bonds (distance) P-C4' energy: -35.960 flat angles C4'-P-C4' energy: -39.741 flat angles P-C4'-P energy: -29.238 tors. eta vs tors. theta energy: -47.849 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: 409 Temperature: 1.050000 Total energy: -512.557712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.557712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.017618 (E_RNA) where: Base-Base interactions energy: -343.567 where: short stacking energy: -147.410 Base-Backbone interact. energy: -0.059 local terms energy: -169.391692 where: bonds (distance) C4'-P energy: -33.895 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -35.205 flat angles P-C4'-P energy: -31.181 tors. eta vs tors. theta energy: -45.178 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -488.216565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.216565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.292813 (E_RNA) where: Base-Base interactions energy: -321.318 where: short stacking energy: -127.298 Base-Backbone interact. energy: -0.951 local terms energy: -166.023973 where: bonds (distance) C4'-P energy: -32.329 bonds (distance) P-C4' energy: -33.392 flat angles C4'-P-C4' energy: -33.291 flat angles P-C4'-P energy: -26.601 tors. eta vs tors. theta energy: -40.410 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -386.639867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.639867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.110210 (E_RNA) where: Base-Base interactions energy: -242.020 where: short stacking energy: -125.521 Base-Backbone interact. energy: 1.705 local terms energy: -146.795002 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -36.292 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -32.107 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -358.468050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.468050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.609210 (E_RNA) where: Base-Base interactions energy: -217.930 where: short stacking energy: -101.471 Base-Backbone interact. energy: -0.061 local terms energy: -140.617978 where: bonds (distance) C4'-P energy: -31.716 bonds (distance) P-C4' energy: -34.100 flat angles C4'-P-C4' energy: -28.991 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -26.982 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: 8, replica: 7 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -353.708532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.708532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.870338 (E_RNA) where: Base-Base interactions energy: -239.175 where: short stacking energy: -101.980 Base-Backbone interact. energy: -0.968 local terms energy: -113.727430 where: bonds (distance) C4'-P energy: -30.362 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -10.759 tors. eta vs tors. theta energy: -16.608 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: 10 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -352.019297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.019297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.887648 (E_RNA) where: Base-Base interactions energy: -230.391 where: short stacking energy: -109.501 Base-Backbone interact. energy: -0.329 local terms energy: -122.168038 where: bonds (distance) C4'-P energy: -19.903 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -27.490 flat angles P-C4'-P energy: -15.281 tors. eta vs tors. theta energy: -30.028 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: 10, replica: 2 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -341.225895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.225895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.227962 (E_RNA) where: Base-Base interactions energy: -215.379 where: short stacking energy: -96.052 Base-Backbone interact. energy: 0.434 local terms energy: -126.283038 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -30.973 flat angles C4'-P-C4' energy: -36.208 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -13.200 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -564.016161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.016161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.307294 (E_RNA) where: Base-Base interactions energy: -370.057 where: short stacking energy: -177.965 Base-Backbone interact. energy: -0.382 local terms energy: -193.867939 where: bonds (distance) C4'-P energy: -33.733 bonds (distance) P-C4' energy: -35.682 flat angles C4'-P-C4' energy: -41.148 flat angles P-C4'-P energy: -30.691 tors. eta vs tors. theta energy: -52.614 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: 5 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -546.580740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.580740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.583838 (E_RNA) where: Base-Base interactions energy: -376.696 where: short stacking energy: -161.274 Base-Backbone interact. energy: -0.159 local terms energy: -169.727929 where: bonds (distance) C4'-P energy: -38.865 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -37.278 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -44.508 Dist. restrs. and SS energy: 0.003 (S_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: 410 Temperature: 1.000000 Total energy: -538.672989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.672989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.754173 (E_RNA) where: Base-Base interactions energy: -367.405 where: short stacking energy: -156.879 Base-Backbone interact. energy: -0.199 local terms energy: -171.149230 where: bonds (distance) C4'-P energy: -26.953 bonds (distance) P-C4' energy: -37.037 flat angles C4'-P-C4' energy: -34.455 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -50.465 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -538.772171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.772171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.902923 (E_RNA) where: Base-Base interactions energy: -367.409 where: short stacking energy: -162.101 Base-Backbone interact. energy: 0.264 local terms energy: -171.756975 where: bonds (distance) C4'-P energy: -33.065 bonds (distance) P-C4' energy: -33.700 flat angles C4'-P-C4' energy: -35.487 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -46.990 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: 5, replica: 6 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -504.931738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.931738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.399780 (E_RNA) where: Base-Base interactions energy: -337.906 where: short stacking energy: -163.087 Base-Backbone interact. energy: -0.592 local terms energy: -166.902262 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -35.121 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -46.867 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: 1 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -393.802755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.802755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.911789 (E_RNA) where: Base-Base interactions energy: -262.514 where: short stacking energy: -105.110 Base-Backbone interact. energy: -0.245 local terms energy: -131.151974 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -29.210 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -393.007727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.007727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.793599 (E_RNA) where: Base-Base interactions energy: -252.127 where: short stacking energy: -112.374 Base-Backbone interact. energy: -0.521 local terms energy: -141.145478 where: bonds (distance) C4'-P energy: -27.918 bonds (distance) P-C4' energy: -32.485 flat angles C4'-P-C4' energy: -32.761 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -26.472 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: 8 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -347.907350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.907350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.117281 (E_RNA) where: Base-Base interactions energy: -208.267 where: short stacking energy: -94.365 Base-Backbone interact. energy: -0.367 local terms energy: -139.483730 where: bonds (distance) C4'-P energy: -33.211 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -28.406 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: 9, replica: 2 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -343.589170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.589170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.693812 (E_RNA) where: Base-Base interactions energy: -221.444 where: short stacking energy: -95.892 Base-Backbone interact. energy: -1.094 local terms energy: -121.156394 where: bonds (distance) C4'-P energy: -26.141 bonds (distance) P-C4' energy: -30.634 flat angles C4'-P-C4' energy: -25.199 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -19.253 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: 10, replica: 10 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -319.917199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.917199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.662182 (E_RNA) where: Base-Base interactions energy: -192.765 where: short stacking energy: -90.403 Base-Backbone interact. energy: 0.587 local terms energy: -128.483836 where: bonds (distance) C4'-P energy: -28.153 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -19.204 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: 1, replica: 3 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -568.120515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.120515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.385623 (E_RNA) where: Base-Base interactions energy: -385.774 where: short stacking energy: -171.722 Base-Backbone interact. energy: -0.721 local terms energy: -181.890954 where: bonds (distance) C4'-P energy: -25.492 bonds (distance) P-C4' energy: -36.758 flat angles C4'-P-C4' energy: -39.907 flat angles P-C4'-P energy: -26.986 tors. eta vs tors. theta energy: -52.748 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: 9 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -550.534962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.534962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.677099 (E_RNA) where: Base-Base interactions energy: -378.125 where: short stacking energy: -175.330 Base-Backbone interact. energy: -0.111 local terms energy: -172.441300 where: bonds (distance) C4'-P energy: -31.577 bonds (distance) P-C4' energy: -33.076 flat angles C4'-P-C4' energy: -34.870 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -47.570 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: 411 Temperature: 1.000000 Total energy: -538.917654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.917654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.219357 (E_RNA) where: Base-Base interactions energy: -376.625 where: short stacking energy: -160.228 Base-Backbone interact. energy: -0.092 local terms energy: -162.502934 where: bonds (distance) C4'-P energy: -32.407 bonds (distance) P-C4' energy: -31.962 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -46.133 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -516.320191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.320191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.360331 (E_RNA) where: Base-Base interactions energy: -356.929 where: short stacking energy: -155.691 Base-Backbone interact. energy: -0.194 local terms energy: -159.237766 where: bonds (distance) C4'-P energy: -33.515 bonds (distance) P-C4' energy: -30.203 flat angles C4'-P-C4' energy: -35.263 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -42.306 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: 5, replica: 4 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -505.728078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.728078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.509272 (E_RNA) where: Base-Base interactions energy: -343.131 where: short stacking energy: -146.904 Base-Backbone interact. energy: -0.101 local terms energy: -163.277081 where: bonds (distance) C4'-P energy: -31.740 bonds (distance) P-C4' energy: -35.129 flat angles C4'-P-C4' energy: -33.677 flat angles P-C4'-P energy: -17.573 tors. eta vs tors. theta energy: -45.157 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: 7 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -416.550873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.550873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.940981 (E_RNA) where: Base-Base interactions energy: -267.737 where: short stacking energy: -121.407 Base-Backbone interact. energy: -0.446 local terms energy: -148.757653 where: bonds (distance) C4'-P energy: -32.859 bonds (distance) P-C4' energy: -33.596 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -26.291 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -381.566818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.566818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.893675 (E_RNA) where: Base-Base interactions energy: -257.800 where: short stacking energy: -111.738 Base-Backbone interact. energy: -0.506 local terms energy: -123.588114 where: bonds (distance) C4'-P energy: -19.574 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -28.819 tors. eta vs tors. theta energy: -21.729 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: 8, replica: 2 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -335.078907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.078907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.112759 (E_RNA) where: Base-Base interactions energy: -213.607 where: short stacking energy: -98.406 Base-Backbone interact. energy: -0.033 local terms energy: -121.472099 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -34.488 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -13.743 tors. eta vs tors. theta energy: -21.433 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: 9, replica: 8 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -334.330927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.330927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.552433 (E_RNA) where: Base-Base interactions energy: -195.633 where: short stacking energy: -80.446 Base-Backbone interact. energy: -0.136 local terms energy: -138.782554 where: bonds (distance) C4'-P energy: -31.017 bonds (distance) P-C4' energy: -35.623 flat angles C4'-P-C4' energy: -36.704 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -18.145 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: 10, replica: 10 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -327.849715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.849715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.020800 (E_RNA) where: Base-Base interactions energy: -201.316 where: short stacking energy: -89.326 Base-Backbone interact. energy: -0.174 local terms energy: -126.531106 where: bonds (distance) C4'-P energy: -24.987 bonds (distance) P-C4' energy: -35.853 flat angles C4'-P-C4' energy: -27.852 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -16.069 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: 1, replica: 3 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -558.760359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.760359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.834575 (E_RNA) where: Base-Base interactions energy: -380.636 where: short stacking energy: -167.694 Base-Backbone interact. energy: 0.243 local terms energy: -178.441032 where: bonds (distance) C4'-P energy: -34.420 bonds (distance) P-C4' energy: -36.609 flat angles C4'-P-C4' energy: -36.842 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -48.583 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: 9 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -558.283895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.283895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.482310 (E_RNA) where: Base-Base interactions energy: -379.097 where: short stacking energy: -179.327 Base-Backbone interact. energy: -0.102 local terms energy: -179.283268 where: bonds (distance) C4'-P energy: -29.403 bonds (distance) P-C4' energy: -36.303 flat angles C4'-P-C4' energy: -40.581 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -53.556 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -534.494856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.494856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.591129 (E_RNA) where: Base-Base interactions energy: -358.640 where: short stacking energy: -164.810 Base-Backbone interact. energy: 0.074 local terms energy: -176.025625 where: bonds (distance) C4'-P energy: -35.476 bonds (distance) P-C4' energy: -32.329 flat angles C4'-P-C4' energy: -35.273 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -50.468 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -490.429539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.429539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.467680 (E_RNA) where: Base-Base interactions energy: -328.894 where: short stacking energy: -152.060 Base-Backbone interact. energy: -0.611 local terms energy: -160.963036 where: bonds (distance) C4'-P energy: -34.803 bonds (distance) P-C4' energy: -31.611 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -39.417 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -503.801279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.801279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.889368 (E_RNA) where: Base-Base interactions energy: -343.016 where: short stacking energy: -152.430 Base-Backbone interact. energy: 0.545 local terms energy: -161.418975 where: bonds (distance) C4'-P energy: -28.526 bonds (distance) P-C4' energy: -30.259 flat angles C4'-P-C4' energy: -34.182 flat angles P-C4'-P energy: -27.431 tors. eta vs tors. theta energy: -41.020 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -424.960635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.960635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.094958 (E_RNA) where: Base-Base interactions energy: -271.814 where: short stacking energy: -127.968 Base-Backbone interact. energy: 1.177 local terms energy: -154.458110 where: bonds (distance) C4'-P energy: -34.699 bonds (distance) P-C4' energy: -37.279 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -30.333 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -361.172230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.172230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.277523 (E_RNA) where: Base-Base interactions energy: -229.760 where: short stacking energy: -114.343 Base-Backbone interact. energy: -0.775 local terms energy: -130.743090 where: bonds (distance) C4'-P energy: -28.696 bonds (distance) P-C4' energy: -32.273 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -6.783 tors. eta vs tors. theta energy: -31.893 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: 8, replica: 1 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -356.796191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.796191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.917948 (E_RNA) where: Base-Base interactions energy: -224.368 where: short stacking energy: -111.829 Base-Backbone interact. energy: -0.209 local terms energy: -132.340361 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -32.670 flat angles C4'-P-C4' energy: -26.583 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -31.417 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -341.781354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.781354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.914723 (E_RNA) where: Base-Base interactions energy: -205.787 where: short stacking energy: -85.408 Base-Backbone interact. energy: -0.194 local terms energy: -135.933354 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -33.115 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -25.318 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: 10, replica: 8 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -322.973747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.973747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.744022 (E_RNA) where: Base-Base interactions energy: -198.395 where: short stacking energy: -92.012 Base-Backbone interact. energy: -0.333 local terms energy: -125.015355 where: bonds (distance) C4'-P energy: -32.470 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -22.273 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: 1, replica: 3 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -549.814716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.814716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.818145 (E_RNA) where: Base-Base interactions energy: -373.986 where: short stacking energy: -169.434 Base-Backbone interact. energy: 2.091 local terms energy: -177.922612 where: bonds (distance) C4'-P energy: -27.722 bonds (distance) P-C4' energy: -38.032 flat angles C4'-P-C4' energy: -41.423 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -47.960 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -542.612782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.612782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.715600 (E_RNA) where: Base-Base interactions energy: -368.352 where: short stacking energy: -161.861 Base-Backbone interact. energy: -0.007 local terms energy: -174.356780 where: bonds (distance) C4'-P energy: -27.714 bonds (distance) P-C4' energy: -33.528 flat angles C4'-P-C4' energy: -39.885 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -48.935 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -533.446927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.446927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.486841 (E_RNA) where: Base-Base interactions energy: -365.465 where: short stacking energy: -154.427 Base-Backbone interact. energy: 3.503 local terms energy: -171.524596 where: bonds (distance) C4'-P energy: -32.087 bonds (distance) P-C4' energy: -29.828 flat angles C4'-P-C4' energy: -40.156 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -45.945 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -521.110574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.110574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.674046 (E_RNA) where: Base-Base interactions energy: -353.735 where: short stacking energy: -158.253 Base-Backbone interact. energy: -0.876 local terms energy: -167.063026 where: bonds (distance) C4'-P energy: -31.151 bonds (distance) P-C4' energy: -33.357 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -46.429 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: 6 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -469.192899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.192899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.604919 (E_RNA) where: Base-Base interactions energy: -324.196 where: short stacking energy: -136.952 Base-Backbone interact. energy: -0.219 local terms energy: -145.189496 where: bonds (distance) C4'-P energy: -32.161 bonds (distance) P-C4' energy: -35.748 flat angles C4'-P-C4' energy: -26.916 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: -33.053 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -405.261809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.261809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.999059 (E_RNA) where: Base-Base interactions energy: -262.308 where: short stacking energy: -126.305 Base-Backbone interact. energy: -0.056 local terms energy: -143.634574 where: bonds (distance) C4'-P energy: -30.432 bonds (distance) P-C4' energy: -31.053 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: -32.311 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: 7, replica: 2 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -358.581045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.581045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.718991 (E_RNA) where: Base-Base interactions energy: -216.694 where: short stacking energy: -104.707 Base-Backbone interact. energy: 0.700 local terms energy: -142.724936 where: bonds (distance) C4'-P energy: -31.376 bonds (distance) P-C4' energy: -33.832 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -21.947 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: 8, replica: 10 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -341.290246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.290246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.411283 (E_RNA) where: Base-Base interactions energy: -213.140 where: short stacking energy: -100.623 Base-Backbone interact. energy: 2.456 local terms energy: -130.726989 where: bonds (distance) C4'-P energy: -29.031 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -27.325 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -24.444 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -335.771106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.771106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.852292 (E_RNA) where: Base-Base interactions energy: -221.002 where: short stacking energy: -96.680 Base-Backbone interact. energy: -0.481 local terms energy: -114.368787 where: bonds (distance) C4'-P energy: -22.325 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -10.146 tors. eta vs tors. theta energy: -20.877 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -348.360899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.360899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.534035 (E_RNA) where: Base-Base interactions energy: -217.194 where: short stacking energy: -98.994 Base-Backbone interact. energy: -0.062 local terms energy: -131.278023 where: bonds (distance) C4'-P energy: -27.507 bonds (distance) P-C4' energy: -32.128 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -20.891 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -558.772257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.772257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.841444 (E_RNA) where: Base-Base interactions energy: -364.517 where: short stacking energy: -161.333 Base-Backbone interact. energy: -0.400 local terms energy: -193.924131 where: bonds (distance) C4'-P energy: -37.355 bonds (distance) P-C4' energy: -41.386 flat angles C4'-P-C4' energy: -38.482 flat angles P-C4'-P energy: -26.211 tors. eta vs tors. theta energy: -50.489 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: 3 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -551.792279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.792279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.958437 (E_RNA) where: Base-Base interactions energy: -370.869 where: short stacking energy: -176.867 Base-Backbone interact. energy: -0.177 local terms energy: -180.912409 where: bonds (distance) C4'-P energy: -36.312 bonds (distance) P-C4' energy: -32.978 flat angles C4'-P-C4' energy: -34.447 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -54.850 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: 9 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -524.390799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.390799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.461840 (E_RNA) where: Base-Base interactions energy: -362.465 where: short stacking energy: -144.049 Base-Backbone interact. energy: -0.381 local terms energy: -161.615819 where: bonds (distance) C4'-P energy: -31.145 bonds (distance) P-C4' energy: -33.038 flat angles C4'-P-C4' energy: -33.072 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -41.176 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -516.233433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.233433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.675930 (E_RNA) where: Base-Base interactions energy: -336.355 where: short stacking energy: -144.392 Base-Backbone interact. energy: -0.719 local terms energy: -179.602143 where: bonds (distance) C4'-P energy: -34.527 bonds (distance) P-C4' energy: -36.490 flat angles C4'-P-C4' energy: -39.087 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -46.094 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -438.427301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.427301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.555133 (E_RNA) where: Base-Base interactions energy: -293.902 where: short stacking energy: -124.630 Base-Backbone interact. energy: -0.305 local terms energy: -144.348727 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -32.872 flat angles C4'-P-C4' energy: -33.108 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -35.650 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -486.289578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.289578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.606420 (E_RNA) where: Base-Base interactions energy: -326.208 where: short stacking energy: -146.960 Base-Backbone interact. energy: -0.146 local terms energy: -160.253199 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -34.233 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -47.194 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -389.240427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.240427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.349727 (E_RNA) where: Base-Base interactions energy: -246.630 where: short stacking energy: -119.900 Base-Backbone interact. energy: 0.448 local terms energy: -143.167580 where: bonds (distance) C4'-P energy: -32.942 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -26.357 tors. eta vs tors. theta energy: -29.094 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -349.976335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.976335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.129773 (E_RNA) where: Base-Base interactions energy: -216.634 where: short stacking energy: -101.355 Base-Backbone interact. energy: -0.769 local terms energy: -132.726379 where: bonds (distance) C4'-P energy: -29.390 bonds (distance) P-C4' energy: -37.505 flat angles C4'-P-C4' energy: -22.668 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -19.115 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: 9, replica: 1 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -347.265916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.265916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.291014 (E_RNA) where: Base-Base interactions energy: -216.899 where: short stacking energy: -99.198 Base-Backbone interact. energy: -0.372 local terms energy: -130.020097 where: bonds (distance) C4'-P energy: -30.273 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -17.874 tors. eta vs tors. theta energy: -23.443 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: 10, replica: 8 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -337.547002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.547002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.958414 (E_RNA) where: Base-Base interactions energy: -208.951 where: short stacking energy: -104.060 Base-Backbone interact. energy: 3.098 local terms energy: -132.105498 where: bonds (distance) C4'-P energy: -28.434 bonds (distance) P-C4' energy: -32.499 flat angles C4'-P-C4' energy: -23.422 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -28.074 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: 1, replica: 5 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -555.309550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.309550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.887495 (E_RNA) where: Base-Base interactions energy: -373.031 where: short stacking energy: -163.287 Base-Backbone interact. energy: 0.365 local terms energy: -183.221835 where: bonds (distance) C4'-P energy: -35.918 bonds (distance) P-C4' energy: -30.340 flat angles C4'-P-C4' energy: -41.098 flat angles P-C4'-P energy: -25.898 tors. eta vs tors. theta energy: -49.967 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: 2, replica: 9 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -543.899192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.899192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.011256 (E_RNA) where: Base-Base interactions energy: -371.420 where: short stacking energy: -160.543 Base-Backbone interact. energy: -0.561 local terms energy: -172.029989 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -34.993 flat angles C4'-P-C4' energy: -37.908 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -51.561 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -561.592762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.592762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.830356 (E_RNA) where: Base-Base interactions energy: -374.689 where: short stacking energy: -173.973 Base-Backbone interact. energy: -0.498 local terms energy: -186.643667 where: bonds (distance) C4'-P energy: -29.602 bonds (distance) P-C4' energy: -34.128 flat angles C4'-P-C4' energy: -38.465 flat angles P-C4'-P energy: -27.239 tors. eta vs tors. theta energy: -57.210 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -534.065086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.065086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.159607 (E_RNA) where: Base-Base interactions energy: -360.747 where: short stacking energy: -157.025 Base-Backbone interact. energy: -0.037 local terms energy: -173.375874 where: bonds (distance) C4'-P energy: -33.754 bonds (distance) P-C4' energy: -32.867 flat angles C4'-P-C4' energy: -36.702 flat angles P-C4'-P energy: -24.967 tors. eta vs tors. theta energy: -45.086 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -396.740491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.740491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.746744 (E_RNA) where: Base-Base interactions energy: -273.778 where: short stacking energy: -118.636 Base-Backbone interact. energy: -0.383 local terms energy: -122.586504 where: bonds (distance) C4'-P energy: -24.179 bonds (distance) P-C4' energy: -29.566 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -9.729 tors. eta vs tors. theta energy: -32.108 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -367.360637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.360637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.436935 (E_RNA) where: Base-Base interactions energy: -246.092 where: short stacking energy: -110.054 Base-Backbone interact. energy: -0.319 local terms energy: -121.025647 where: bonds (distance) C4'-P energy: -35.705 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -21.752 flat angles P-C4'-P energy: -12.806 tors. eta vs tors. theta energy: -22.086 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: 7, replica: 6 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -444.561845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.561845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.842619 (E_RNA) where: Base-Base interactions energy: -312.250 where: short stacking energy: -128.837 Base-Backbone interact. energy: -0.138 local terms energy: -132.454699 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -30.638 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -9.527 tors. eta vs tors. theta energy: -38.905 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -341.834904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.834904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.395681 (E_RNA) where: Base-Base interactions energy: -214.980 where: short stacking energy: -109.885 Base-Backbone interact. energy: 0.002 local terms energy: -127.418362 where: bonds (distance) C4'-P energy: -26.456 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -20.105 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: 2 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -330.896723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.896723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.032389 (E_RNA) where: Base-Base interactions energy: -218.344 where: short stacking energy: -103.673 Base-Backbone interact. energy: -0.149 local terms energy: -112.539129 where: bonds (distance) C4'-P energy: -16.673 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -18.278 tors. eta vs tors. theta energy: -19.401 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: 10, replica: 8 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -327.605285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.605285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.800641 (E_RNA) where: Base-Base interactions energy: -215.102 where: short stacking energy: -88.507 Base-Backbone interact. energy: -0.401 local terms energy: -112.298207 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -31.614 flat angles C4'-P-C4' energy: -23.578 flat angles P-C4'-P energy: -15.361 tors. eta vs tors. theta energy: -17.770 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: 1, replica: 5 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -547.181439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.181439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.181439 (E_RNA) where: Base-Base interactions energy: -365.649 where: short stacking energy: -155.806 Base-Backbone interact. energy: -0.145 local terms energy: -181.387877 where: bonds (distance) C4'-P energy: -37.707 bonds (distance) P-C4' energy: -37.574 flat angles C4'-P-C4' energy: -36.676 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -45.607 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: 9 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -557.407134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.407134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.599580 (E_RNA) where: Base-Base interactions energy: -382.782 where: short stacking energy: -162.520 Base-Backbone interact. energy: -0.453 local terms energy: -174.364977 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -38.290 flat angles C4'-P-C4' energy: -37.127 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -49.439 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: 3 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -548.227859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.227859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.523057 (E_RNA) where: Base-Base interactions energy: -362.912 where: short stacking energy: -168.263 Base-Backbone interact. energy: -0.692 local terms energy: -184.918849 where: bonds (distance) C4'-P energy: -33.376 bonds (distance) P-C4' energy: -37.447 flat angles C4'-P-C4' energy: -39.575 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -54.347 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -529.770371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.770371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.988464 (E_RNA) where: Base-Base interactions energy: -365.149 where: short stacking energy: -160.840 Base-Backbone interact. energy: 0.906 local terms energy: -165.745167 where: bonds (distance) C4'-P energy: -34.024 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -33.742 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -46.178 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -385.061453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.061453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.321227 (E_RNA) where: Base-Base interactions energy: -232.888 where: short stacking energy: -114.107 Base-Backbone interact. energy: -0.567 local terms energy: -151.865870 where: bonds (distance) C4'-P energy: -33.266 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -37.388 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -29.411 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -358.143593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.143593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.274424 (E_RNA) where: Base-Base interactions energy: -228.860 where: short stacking energy: -105.228 Base-Backbone interact. energy: -0.303 local terms energy: -129.111582 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -23.489 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -458.126912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.126912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.229597 (E_RNA) where: Base-Base interactions energy: -304.331 where: short stacking energy: -126.109 Base-Backbone interact. energy: 1.783 local terms energy: -155.682123 where: bonds (distance) C4'-P energy: -34.179 bonds (distance) P-C4' energy: -30.387 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -39.056 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -362.451504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.451504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.714799 (E_RNA) where: Base-Base interactions energy: -235.001 where: short stacking energy: -103.976 Base-Backbone interact. energy: -0.179 local terms energy: -127.534794 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -27.841 flat angles P-C4'-P energy: -16.208 tors. eta vs tors. theta energy: -27.715 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: 9, replica: 2 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -341.137120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.137120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.248278 (E_RNA) where: Base-Base interactions energy: -213.846 where: short stacking energy: -99.759 Base-Backbone interact. energy: -0.442 local terms energy: -126.959896 where: bonds (distance) C4'-P energy: -28.503 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -26.835 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -24.267 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: 10, replica: 8 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -324.586446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.586446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.922416 (E_RNA) where: Base-Base interactions energy: -208.953 where: short stacking energy: -94.986 Base-Backbone interact. energy: -0.429 local terms energy: -115.539921 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -32.936 flat angles C4'-P-C4' energy: -24.937 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -14.382 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: 1, replica: 5 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -554.558632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.558632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.638960 (E_RNA) where: Base-Base interactions energy: -374.220 where: short stacking energy: -152.908 Base-Backbone interact. energy: -0.076 local terms energy: -180.343433 where: bonds (distance) C4'-P energy: -37.401 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -38.841 flat angles P-C4'-P energy: -31.031 tors. eta vs tors. theta energy: -44.141 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: 2, replica: 9 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -562.279067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.279067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.592847 (E_RNA) where: Base-Base interactions energy: -393.132 where: short stacking energy: -166.347 Base-Backbone interact. energy: 0.687 local terms energy: -170.147391 where: bonds (distance) C4'-P energy: -32.568 bonds (distance) P-C4' energy: -29.378 flat angles C4'-P-C4' energy: -38.519 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -52.253 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: 3 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -539.268411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.268411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.477438 (E_RNA) where: Base-Base interactions energy: -359.340 where: short stacking energy: -169.132 Base-Backbone interact. energy: -0.181 local terms energy: -179.955969 where: bonds (distance) C4'-P energy: -36.325 bonds (distance) P-C4' energy: -33.701 flat angles C4'-P-C4' energy: -38.243 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -47.056 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: 4 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -528.316343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.316343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.531472 (E_RNA) where: Base-Base interactions energy: -356.298 where: short stacking energy: -156.227 Base-Backbone interact. energy: -0.449 local terms energy: -171.784322 where: bonds (distance) C4'-P energy: -28.699 bonds (distance) P-C4' energy: -34.133 flat angles C4'-P-C4' energy: -35.286 flat angles P-C4'-P energy: -27.721 tors. eta vs tors. theta energy: -45.946 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -401.879319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.879319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.181386 (E_RNA) where: Base-Base interactions energy: -247.118 where: short stacking energy: -123.927 Base-Backbone interact. energy: 0.164 local terms energy: -155.227568 where: bonds (distance) C4'-P energy: -32.971 bonds (distance) P-C4' energy: -34.413 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -32.900 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -470.301627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.301627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.916745 (E_RNA) where: Base-Base interactions energy: -321.447 where: short stacking energy: -133.397 Base-Backbone interact. energy: -0.275 local terms energy: -149.195456 where: bonds (distance) C4'-P energy: -28.943 bonds (distance) P-C4' energy: -29.070 flat angles C4'-P-C4' energy: -34.380 flat angles P-C4'-P energy: -18.665 tors. eta vs tors. theta energy: -38.138 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: 7, replica: 10 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -360.403206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.403206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.605733 (E_RNA) where: Base-Base interactions energy: -218.951 where: short stacking energy: -88.463 Base-Backbone interact. energy: -1.062 local terms energy: -140.593275 where: bonds (distance) C4'-P energy: -30.648 bonds (distance) P-C4' energy: -32.471 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -24.393 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: 8, replica: 2 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -344.756769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.756769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.258012 (E_RNA) where: Base-Base interactions energy: -215.019 where: short stacking energy: -98.558 Base-Backbone interact. energy: 0.803 local terms energy: -131.041956 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -35.328 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -24.483 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -343.345327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.345327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.415863 (E_RNA) where: Base-Base interactions energy: -216.401 where: short stacking energy: -95.620 Base-Backbone interact. energy: 0.346 local terms energy: -127.361043 where: bonds (distance) C4'-P energy: -33.479 bonds (distance) P-C4' energy: -32.789 flat angles C4'-P-C4' energy: -25.743 flat angles P-C4'-P energy: -12.732 tors. eta vs tors. theta energy: -22.618 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -336.666984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.666984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.905991 (E_RNA) where: Base-Base interactions energy: -215.193 where: short stacking energy: -92.046 Base-Backbone interact. energy: 0.523 local terms energy: -122.235587 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -30.732 flat angles C4'-P-C4' energy: -26.971 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -15.823 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: 1, replica: 9 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -561.316940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.316940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.379827 (E_RNA) where: Base-Base interactions energy: -380.238 where: short stacking energy: -169.781 Base-Backbone interact. energy: -0.814 local terms energy: -180.327947 where: bonds (distance) C4'-P energy: -35.307 bonds (distance) P-C4' energy: -34.163 flat angles C4'-P-C4' energy: -37.480 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -54.375 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: 5 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -542.418501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.418501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.418501 (E_RNA) where: Base-Base interactions energy: -368.201 where: short stacking energy: -162.292 Base-Backbone interact. energy: -0.115 local terms energy: -174.102439 where: bonds (distance) C4'-P energy: -34.513 bonds (distance) P-C4' energy: -31.667 flat angles C4'-P-C4' energy: -38.028 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -46.009 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -530.182834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.182834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.242092 (E_RNA) where: Base-Base interactions energy: -356.835 where: short stacking energy: -165.917 Base-Backbone interact. energy: -0.810 local terms energy: -172.597445 where: bonds (distance) C4'-P energy: -32.267 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -40.834 flat angles P-C4'-P energy: -27.450 tors. eta vs tors. theta energy: -45.677 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -525.883582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.883582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.904142 (E_RNA) where: Base-Base interactions energy: -363.855 where: short stacking energy: -169.035 Base-Backbone interact. energy: -0.058 local terms energy: -161.991662 where: bonds (distance) C4'-P energy: -35.306 bonds (distance) P-C4' energy: -30.984 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -43.583 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -472.321832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.321832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.573247 (E_RNA) where: Base-Base interactions energy: -318.161 where: short stacking energy: -136.543 Base-Backbone interact. energy: -0.388 local terms energy: -154.024970 where: bonds (distance) C4'-P energy: -34.938 bonds (distance) P-C4' energy: -34.574 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -36.362 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -388.123227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.123227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.287936 (E_RNA) where: Base-Base interactions energy: -237.450 where: short stacking energy: -118.378 Base-Backbone interact. energy: 0.330 local terms energy: -151.167993 where: bonds (distance) C4'-P energy: -30.591 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -34.156 flat angles P-C4'-P energy: -26.994 tors. eta vs tors. theta energy: -31.309 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -378.371968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.371968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.486448 (E_RNA) where: Base-Base interactions energy: -234.720 where: short stacking energy: -123.501 Base-Backbone interact. energy: -0.748 local terms energy: -143.018429 where: bonds (distance) C4'-P energy: -28.906 bonds (distance) P-C4' energy: -33.470 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -13.073 tors. eta vs tors. theta energy: -34.727 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -334.746858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.746858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.900684 (E_RNA) where: Base-Base interactions energy: -209.158 where: short stacking energy: -95.588 Base-Backbone interact. energy: -1.032 local terms energy: -124.710618 where: bonds (distance) C4'-P energy: -26.659 bonds (distance) P-C4' energy: -36.960 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -13.502 tors. eta vs tors. theta energy: -14.802 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: 9, replica: 8 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -330.463717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.463717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.698664 (E_RNA) where: Base-Base interactions energy: -204.927 where: short stacking energy: -95.560 Base-Backbone interact. energy: -0.416 local terms energy: -125.356205 where: bonds (distance) C4'-P energy: -33.022 bonds (distance) P-C4' energy: -18.329 flat angles C4'-P-C4' energy: -35.124 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -18.061 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -335.527543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.527543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.332605 (E_RNA) where: Base-Base interactions energy: -208.907 where: short stacking energy: -105.212 Base-Backbone interact. energy: 4.503 local terms energy: -131.928462 where: bonds (distance) C4'-P energy: -32.205 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -34.450 flat angles P-C4'-P energy: -14.530 tors. eta vs tors. theta energy: -23.340 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -569.217869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.217869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.261527 (E_RNA) where: Base-Base interactions energy: -390.494 where: short stacking energy: -168.899 Base-Backbone interact. energy: -0.498 local terms energy: -178.269546 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -36.097 flat angles C4'-P-C4' energy: -42.141 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -50.090 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -545.637150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.637150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.734422 (E_RNA) where: Base-Base interactions energy: -368.030 where: short stacking energy: -155.030 Base-Backbone interact. energy: -0.072 local terms energy: -177.632219 where: bonds (distance) C4'-P energy: -33.067 bonds (distance) P-C4' energy: -34.272 flat angles C4'-P-C4' energy: -39.455 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -47.554 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: 3 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -522.668617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.668617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.882079 (E_RNA) where: Base-Base interactions energy: -355.358 where: short stacking energy: -142.104 Base-Backbone interact. energy: -0.219 local terms energy: -167.305188 where: bonds (distance) C4'-P energy: -36.470 bonds (distance) P-C4' energy: -31.006 flat angles C4'-P-C4' energy: -33.534 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -40.523 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -490.046867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.046867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.059542 (E_RNA) where: Base-Base interactions energy: -332.322 where: short stacking energy: -131.444 Base-Backbone interact. energy: 0.679 local terms energy: -158.416998 where: bonds (distance) C4'-P energy: -30.992 bonds (distance) P-C4' energy: -31.077 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -42.246 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -522.004886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.004886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.065056 (E_RNA) where: Base-Base interactions energy: -356.403 where: short stacking energy: -155.325 Base-Backbone interact. energy: -0.466 local terms energy: -165.195813 where: bonds (distance) C4'-P energy: -35.216 bonds (distance) P-C4' energy: -30.984 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -19.728 tors. eta vs tors. theta energy: -46.619 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: 6, replica: 10 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -374.404033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.404033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.641847 (E_RNA) where: Base-Base interactions energy: -232.625 where: short stacking energy: -108.377 Base-Backbone interact. energy: 0.293 local terms energy: -142.310282 where: bonds (distance) C4'-P energy: -36.887 bonds (distance) P-C4' energy: -34.189 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -23.426 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: 7, replica: 7 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -368.393697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.393697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.462246 (E_RNA) where: Base-Base interactions energy: -228.548 where: short stacking energy: -107.841 Base-Backbone interact. energy: -0.693 local terms energy: -139.221155 where: bonds (distance) C4'-P energy: -31.477 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -30.070 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: 8, replica: 2 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -343.685161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.685161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.004082 (E_RNA) where: Base-Base interactions energy: -207.981 where: short stacking energy: -93.255 Base-Backbone interact. energy: -1.231 local terms energy: -134.791559 where: bonds (distance) C4'-P energy: -29.891 bonds (distance) P-C4' energy: -30.845 flat angles C4'-P-C4' energy: -24.704 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -25.206 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -347.576140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.576140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.619861 (E_RNA) where: Base-Base interactions energy: -218.432 where: short stacking energy: -97.103 Base-Backbone interact. energy: -0.387 local terms energy: -128.801432 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -30.786 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -22.769 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -327.605500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.605500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.740356 (E_RNA) where: Base-Base interactions energy: -201.865 where: short stacking energy: -97.770 Base-Backbone interact. energy: -1.569 local terms energy: -124.306150 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -41.080 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -8.739 tors. eta vs tors. theta energy: -19.930 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: 1, replica: 5 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -556.357072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.357072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.459627 (E_RNA) where: Base-Base interactions energy: -382.638 where: short stacking energy: -176.227 Base-Backbone interact. energy: -0.188 local terms energy: -173.634350 where: bonds (distance) C4'-P energy: -30.759 bonds (distance) P-C4' energy: -36.178 flat angles C4'-P-C4' energy: -39.392 flat angles P-C4'-P energy: -17.177 tors. eta vs tors. theta energy: -50.129 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -579.021543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.021543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.150291 (E_RNA) where: Base-Base interactions energy: -403.233 where: short stacking energy: -173.368 Base-Backbone interact. energy: -0.241 local terms energy: -175.676681 where: bonds (distance) C4'-P energy: -35.209 bonds (distance) P-C4' energy: -37.899 flat angles C4'-P-C4' energy: -35.957 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -44.640 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: 3 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -532.597749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.597749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.684771 (E_RNA) where: Base-Base interactions energy: -376.100 where: short stacking energy: -150.357 Base-Backbone interact. energy: -1.714 local terms energy: -154.870639 where: bonds (distance) C4'-P energy: -32.149 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -35.064 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -40.107 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -500.737118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.737118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.957506 (E_RNA) where: Base-Base interactions energy: -340.593 where: short stacking energy: -154.715 Base-Backbone interact. energy: -0.345 local terms energy: -160.020237 where: bonds (distance) C4'-P energy: -30.328 bonds (distance) P-C4' energy: -32.909 flat angles C4'-P-C4' energy: -33.953 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -45.115 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -508.438492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.438492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.484527 (E_RNA) where: Base-Base interactions energy: -355.833 where: short stacking energy: -153.255 Base-Backbone interact. energy: -0.034 local terms energy: -152.617614 where: bonds (distance) C4'-P energy: -28.361 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -37.699 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -40.362 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -376.956864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.956864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.379896 (E_RNA) where: Base-Base interactions energy: -230.969 where: short stacking energy: -115.662 Base-Backbone interact. energy: -0.395 local terms energy: -146.016270 where: bonds (distance) C4'-P energy: -37.818 bonds (distance) P-C4' energy: -33.032 flat angles C4'-P-C4' energy: -24.997 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -26.877 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -372.924342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.924342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.926197 (E_RNA) where: Base-Base interactions energy: -247.346 where: short stacking energy: -108.049 Base-Backbone interact. energy: -0.386 local terms energy: -125.194484 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -30.697 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -26.270 tors. eta vs tors. theta energy: -14.430 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -358.451930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.451930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.473497 (E_RNA) where: Base-Base interactions energy: -230.287 where: short stacking energy: -101.785 Base-Backbone interact. energy: -0.158 local terms energy: -128.028132 where: bonds (distance) C4'-P energy: -30.755 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -26.804 flat angles P-C4'-P energy: -17.298 tors. eta vs tors. theta energy: -24.903 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -345.514346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.514346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.778203 (E_RNA) where: Base-Base interactions energy: -221.640 where: short stacking energy: -112.958 Base-Backbone interact. energy: -0.951 local terms energy: -123.186872 where: bonds (distance) C4'-P energy: -28.765 bonds (distance) P-C4' energy: -31.829 flat angles C4'-P-C4' energy: -23.591 flat angles P-C4'-P energy: -12.750 tors. eta vs tors. theta energy: -26.252 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: 10, replica: 1 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -331.159855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.159855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.018693 (E_RNA) where: Base-Base interactions energy: -199.355 where: short stacking energy: -103.161 Base-Backbone interact. energy: -0.889 local terms energy: -131.774422 where: bonds (distance) C4'-P energy: -34.289 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -25.464 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -28.854 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -567.529650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.529650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.811639 (E_RNA) where: Base-Base interactions energy: -386.309 where: short stacking energy: -179.777 Base-Backbone interact. energy: 0.682 local terms energy: -182.184521 where: bonds (distance) C4'-P energy: -32.404 bonds (distance) P-C4' energy: -36.435 flat angles C4'-P-C4' energy: -36.289 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -54.351 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: 9 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -556.141556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.141556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.253482 (E_RNA) where: Base-Base interactions energy: -381.327 where: short stacking energy: -177.938 Base-Backbone interact. energy: 3.947 local terms energy: -178.873844 where: bonds (distance) C4'-P energy: -30.429 bonds (distance) P-C4' energy: -31.320 flat angles C4'-P-C4' energy: -37.664 flat angles P-C4'-P energy: -27.960 tors. eta vs tors. theta energy: -51.501 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: 3 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -548.836320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.836320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.849703 (E_RNA) where: Base-Base interactions energy: -358.656 where: short stacking energy: -171.526 Base-Backbone interact. energy: -0.006 local terms energy: -190.187496 where: bonds (distance) C4'-P energy: -31.829 bonds (distance) P-C4' energy: -38.826 flat angles C4'-P-C4' energy: -36.440 flat angles P-C4'-P energy: -28.882 tors. eta vs tors. theta energy: -54.212 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -526.721530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.721530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.784261 (E_RNA) where: Base-Base interactions energy: -359.107 where: short stacking energy: -147.041 Base-Backbone interact. energy: -0.449 local terms energy: -167.227773 where: bonds (distance) C4'-P energy: -35.456 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -42.473 flat angles P-C4'-P energy: -18.247 tors. eta vs tors. theta energy: -43.086 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -486.747015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.747015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.812400 (E_RNA) where: Base-Base interactions energy: -328.028 where: short stacking energy: -147.101 Base-Backbone interact. energy: -0.906 local terms energy: -157.878786 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -34.429 flat angles C4'-P-C4' energy: -34.865 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -39.574 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: 6, replica: 7 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -382.681994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.681994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.202378 (E_RNA) where: Base-Base interactions energy: -245.239 where: short stacking energy: -123.556 Base-Backbone interact. energy: -0.118 local terms energy: -137.846016 where: bonds (distance) C4'-P energy: -29.055 bonds (distance) P-C4' energy: -34.191 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -13.745 tors. eta vs tors. theta energy: -29.849 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: 10 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -370.408273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.408273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.755697 (E_RNA) where: Base-Base interactions energy: -234.630 where: short stacking energy: -110.297 Base-Backbone interact. energy: 0.224 local terms energy: -136.349290 where: bonds (distance) C4'-P energy: -24.025 bonds (distance) P-C4' energy: -31.319 flat angles C4'-P-C4' energy: -34.820 flat angles P-C4'-P energy: -11.633 tors. eta vs tors. theta energy: -34.552 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -363.093129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.093129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.252726 (E_RNA) where: Base-Base interactions energy: -234.507 where: short stacking energy: -105.499 Base-Backbone interact. energy: -0.382 local terms energy: -128.362970 where: bonds (distance) C4'-P energy: -25.090 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -26.353 tors. eta vs tors. theta energy: -18.858 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: 9, replica: 8 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -359.111496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.111496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.298565 (E_RNA) where: Base-Base interactions energy: -228.303 where: short stacking energy: -112.230 Base-Backbone interact. energy: -0.375 local terms energy: -130.620548 where: bonds (distance) C4'-P energy: -34.202 bonds (distance) P-C4' energy: -20.771 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -16.165 tors. eta vs tors. theta energy: -29.327 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: 10, replica: 1 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -316.306740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.306740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.650254 (E_RNA) where: Base-Base interactions energy: -195.902 where: short stacking energy: -86.329 Base-Backbone interact. energy: -0.082 local terms energy: -120.666217 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -35.132 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -12.729 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: 1, replica: 9 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -560.981019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.981019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.040423 (E_RNA) where: Base-Base interactions energy: -385.869 where: short stacking energy: -178.187 Base-Backbone interact. energy: 0.124 local terms energy: -175.295519 where: bonds (distance) C4'-P energy: -33.744 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -35.792 flat angles P-C4'-P energy: -27.284 tors. eta vs tors. theta energy: -52.449 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -543.772544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.772544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.813835 (E_RNA) where: Base-Base interactions energy: -366.232 where: short stacking energy: -156.757 Base-Backbone interact. energy: 0.710 local terms energy: -178.291968 where: bonds (distance) C4'-P energy: -31.957 bonds (distance) P-C4' energy: -35.007 flat angles C4'-P-C4' energy: -34.727 flat angles P-C4'-P energy: -26.086 tors. eta vs tors. theta energy: -50.514 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -534.310936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.310936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.402089 (E_RNA) where: Base-Base interactions energy: -366.289 where: short stacking energy: -176.119 Base-Backbone interact. energy: -0.029 local terms energy: -168.083764 where: bonds (distance) C4'-P energy: -32.064 bonds (distance) P-C4' energy: -31.823 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -49.256 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -516.519442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.519442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.674900 (E_RNA) where: Base-Base interactions energy: -351.717 where: short stacking energy: -145.067 Base-Backbone interact. energy: -0.244 local terms energy: -164.713753 where: bonds (distance) C4'-P energy: -32.470 bonds (distance) P-C4' energy: -31.718 flat angles C4'-P-C4' energy: -22.257 flat angles P-C4'-P energy: -29.335 tors. eta vs tors. theta energy: -48.934 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -497.652380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.652380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.010836 (E_RNA) where: Base-Base interactions energy: -345.211 where: short stacking energy: -146.865 Base-Backbone interact. energy: 0.489 local terms energy: -153.288941 where: bonds (distance) C4'-P energy: -25.371 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -39.122 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -41.980 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -395.945249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.945249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.025324 (E_RNA) where: Base-Base interactions energy: -242.028 where: short stacking energy: -116.589 Base-Backbone interact. energy: -0.041 local terms energy: -153.956331 where: bonds (distance) C4'-P energy: -31.694 bonds (distance) P-C4' energy: -30.558 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -28.174 tors. eta vs tors. theta energy: -33.128 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -367.280302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.280302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.543850 (E_RNA) where: Base-Base interactions energy: -234.587 where: short stacking energy: -99.372 Base-Backbone interact. energy: -0.256 local terms energy: -132.700769 where: bonds (distance) C4'-P energy: -29.266 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -25.053 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: 10 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -354.006595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.006595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.272666 (E_RNA) where: Base-Base interactions energy: -229.737 where: short stacking energy: -106.780 Base-Backbone interact. energy: -0.911 local terms energy: -123.624698 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -19.755 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -347.529263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.529263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.947401 (E_RNA) where: Base-Base interactions energy: -224.112 where: short stacking energy: -96.815 Base-Backbone interact. energy: -0.613 local terms energy: -123.221659 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -19.977 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: 10, replica: 8 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -360.241775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.241775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.725926 (E_RNA) where: Base-Base interactions energy: -216.153 where: short stacking energy: -103.303 Base-Backbone interact. energy: 0.287 local terms energy: -144.859446 where: bonds (distance) C4'-P energy: -33.184 bonds (distance) P-C4' energy: -31.255 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -26.004 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: 1, replica: 9 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -569.646880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.646880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.646880 (E_RNA) where: Base-Base interactions energy: -394.124 where: short stacking energy: -174.488 Base-Backbone interact. energy: -0.063 local terms energy: -175.460016 where: bonds (distance) C4'-P energy: -32.657 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -42.881 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -49.172 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: 3 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -551.721497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.721497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.746494 (E_RNA) where: Base-Base interactions energy: -365.851 where: short stacking energy: -173.548 Base-Backbone interact. energy: -0.930 local terms energy: -184.965971 where: bonds (distance) C4'-P energy: -31.964 bonds (distance) P-C4' energy: -36.642 flat angles C4'-P-C4' energy: -39.386 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -52.436 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: 3, replica: 5 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -523.883957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.883957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.068522 (E_RNA) where: Base-Base interactions energy: -362.863 where: short stacking energy: -157.716 Base-Backbone interact. energy: -0.313 local terms energy: -160.893376 where: bonds (distance) C4'-P energy: -30.913 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -33.194 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -45.725 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -519.310784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.310784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.448373 (E_RNA) where: Base-Base interactions energy: -350.741 where: short stacking energy: -142.907 Base-Backbone interact. energy: -0.566 local terms energy: -168.141257 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -38.900 flat angles C4'-P-C4' energy: -36.575 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -41.316 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -480.059615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.059615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.187045 (E_RNA) where: Base-Base interactions energy: -329.031 where: short stacking energy: -136.548 Base-Backbone interact. energy: -0.121 local terms energy: -151.035006 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -35.562 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -39.483 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -385.145450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.145450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.323514 (E_RNA) where: Base-Base interactions energy: -237.804 where: short stacking energy: -107.023 Base-Backbone interact. energy: -0.323 local terms energy: -147.196524 where: bonds (distance) C4'-P energy: -33.514 bonds (distance) P-C4' energy: -31.268 flat angles C4'-P-C4' energy: -39.043 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -18.948 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: 7, replica: 2 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -351.443721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.443721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.693272 (E_RNA) where: Base-Base interactions energy: -222.750 where: short stacking energy: -111.002 Base-Backbone interact. energy: 0.155 local terms energy: -129.097740 where: bonds (distance) C4'-P energy: -34.534 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -28.694 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -21.765 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -365.340102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.340102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.601950 (E_RNA) where: Base-Base interactions energy: -227.009 where: short stacking energy: -102.793 Base-Backbone interact. energy: -1.359 local terms energy: -137.233665 where: bonds (distance) C4'-P energy: -29.235 bonds (distance) P-C4' energy: -30.243 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -25.831 tors. eta vs tors. theta energy: -20.281 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: 9, replica: 10 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -332.932892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.932892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.960302 (E_RNA) where: Base-Base interactions energy: -213.969 where: short stacking energy: -100.333 Base-Backbone interact. energy: -0.323 local terms energy: -118.668600 where: bonds (distance) C4'-P energy: -26.933 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -21.521 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: 10, replica: 8 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -345.107110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.107110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.498536 (E_RNA) where: Base-Base interactions energy: -222.741 where: short stacking energy: -112.663 Base-Backbone interact. energy: -0.168 local terms energy: -122.589583 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -22.312 flat angles C4'-P-C4' energy: -24.321 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -25.488 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -563.516630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.516630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.735790 (E_RNA) where: Base-Base interactions energy: -377.182 where: short stacking energy: -177.637 Base-Backbone interact. energy: -0.808 local terms energy: -185.745840 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -33.534 flat angles C4'-P-C4' energy: -43.416 flat angles P-C4'-P energy: -30.071 tors. eta vs tors. theta energy: -53.009 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: 9 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -570.347622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.347622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.392221 (E_RNA) where: Base-Base interactions energy: -385.966 where: short stacking energy: -171.529 Base-Backbone interact. energy: -0.021 local terms energy: -184.405302 where: bonds (distance) C4'-P energy: -37.887 bonds (distance) P-C4' energy: -35.538 flat angles C4'-P-C4' energy: -38.924 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -48.042 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: 3, replica: 5 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -526.082214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.082214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.174247 (E_RNA) where: Base-Base interactions energy: -361.227 where: short stacking energy: -159.607 Base-Backbone interact. energy: -0.125 local terms energy: -164.822121 where: bonds (distance) C4'-P energy: -29.481 bonds (distance) P-C4' energy: -31.307 flat angles C4'-P-C4' energy: -36.061 flat angles P-C4'-P energy: -26.825 tors. eta vs tors. theta energy: -41.148 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: 4 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -532.399851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.399851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.595340 (E_RNA) where: Base-Base interactions energy: -361.601 where: short stacking energy: -158.796 Base-Backbone interact. energy: 0.339 local terms energy: -171.332916 where: bonds (distance) C4'-P energy: -29.188 bonds (distance) P-C4' energy: -34.374 flat angles C4'-P-C4' energy: -33.172 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -51.037 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -494.261372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.261372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.428290 (E_RNA) where: Base-Base interactions energy: -346.051 where: short stacking energy: -154.610 Base-Backbone interact. energy: -0.157 local terms energy: -148.219943 where: bonds (distance) C4'-P energy: -27.963 bonds (distance) P-C4' energy: -32.299 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -15.101 tors. eta vs tors. theta energy: -45.756 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -395.920447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.920447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.079902 (E_RNA) where: Base-Base interactions energy: -248.458 where: short stacking energy: -110.667 Base-Backbone interact. energy: -0.427 local terms energy: -147.194672 where: bonds (distance) C4'-P energy: -31.780 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -25.639 tors. eta vs tors. theta energy: -31.288 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -368.783117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.783117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.068256 (E_RNA) where: Base-Base interactions energy: -240.872 where: short stacking energy: -114.849 Base-Backbone interact. energy: -0.386 local terms energy: -127.809641 where: bonds (distance) C4'-P energy: -21.243 bonds (distance) P-C4' energy: -29.930 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -13.798 tors. eta vs tors. theta energy: -29.654 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: 8, replica: 1 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -352.597148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.597148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.640886 (E_RNA) where: Base-Base interactions energy: -222.354 where: short stacking energy: -100.478 Base-Backbone interact. energy: -0.108 local terms energy: -130.178272 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -38.917 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -9.146 tors. eta vs tors. theta energy: -21.574 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -340.094595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.094595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.699998 (E_RNA) where: Base-Base interactions energy: -204.216 where: short stacking energy: -88.521 Base-Backbone interact. energy: 0.319 local terms energy: -136.802822 where: bonds (distance) C4'-P energy: -30.616 bonds (distance) P-C4' energy: -31.818 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -23.737 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -342.623774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.623774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.112804 (E_RNA) where: Base-Base interactions energy: -225.206 where: short stacking energy: -106.267 Base-Backbone interact. energy: -0.239 local terms energy: -117.667638 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -23.670 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -24.590 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: 1, replica: 3 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -559.301190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.301190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.355005 (E_RNA) where: Base-Base interactions energy: -380.058 where: short stacking energy: -176.192 Base-Backbone interact. energy: -0.406 local terms energy: -178.891110 where: bonds (distance) C4'-P energy: -37.766 bonds (distance) P-C4' energy: -38.399 flat angles C4'-P-C4' energy: -36.048 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -45.599 Dist. restrs. and SS energy: 0.054 (S_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: 425 Temperature: 0.950000 Total energy: -552.675662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.675662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.875840 (E_RNA) where: Base-Base interactions energy: -377.593 where: short stacking energy: -171.290 Base-Backbone interact. energy: -0.085 local terms energy: -175.197404 where: bonds (distance) C4'-P energy: -35.193 bonds (distance) P-C4' energy: -34.403 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -50.756 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -518.924914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.924914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.172438 (E_RNA) where: Base-Base interactions energy: -341.350 where: short stacking energy: -147.952 Base-Backbone interact. energy: -0.141 local terms energy: -177.682010 where: bonds (distance) C4'-P energy: -33.205 bonds (distance) P-C4' energy: -37.373 flat angles C4'-P-C4' energy: -40.175 flat angles P-C4'-P energy: -27.832 tors. eta vs tors. theta energy: -39.097 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -527.081943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.081943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.172135 (E_RNA) where: Base-Base interactions energy: -353.726 where: short stacking energy: -163.247 Base-Backbone interact. energy: -0.115 local terms energy: -173.331200 where: bonds (distance) C4'-P energy: -32.284 bonds (distance) P-C4' energy: -33.870 flat angles C4'-P-C4' energy: -34.116 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -52.551 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -479.273066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.273066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.369461 (E_RNA) where: Base-Base interactions energy: -319.722 where: short stacking energy: -131.314 Base-Backbone interact. energy: -0.226 local terms energy: -159.421480 where: bonds (distance) C4'-P energy: -33.692 bonds (distance) P-C4' energy: -35.065 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -34.187 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -371.656326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.656326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.075433 (E_RNA) where: Base-Base interactions energy: -233.814 where: short stacking energy: -111.069 Base-Backbone interact. energy: -0.132 local terms energy: -138.130280 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -32.787 flat angles C4'-P-C4' energy: -27.658 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -30.535 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -366.571469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.571469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.753375 (E_RNA) where: Base-Base interactions energy: -227.468 where: short stacking energy: -102.651 Base-Backbone interact. energy: 0.509 local terms energy: -139.794127 where: bonds (distance) C4'-P energy: -26.217 bonds (distance) P-C4' energy: -32.912 flat angles C4'-P-C4' energy: -34.338 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -23.237 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: 8 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -360.958992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.958992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.093575 (E_RNA) where: Base-Base interactions energy: -229.602 where: short stacking energy: -105.551 Base-Backbone interact. energy: 0.093 local terms energy: -131.584715 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -24.076 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -346.650227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.650227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.762908 (E_RNA) where: Base-Base interactions energy: -228.598 where: short stacking energy: -92.920 Base-Backbone interact. energy: -0.889 local terms energy: -117.275268 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -32.709 flat angles C4'-P-C4' energy: -20.285 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -17.379 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: 10, replica: 10 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -330.734663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.734663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.866865 (E_RNA) where: Base-Base interactions energy: -212.185 where: short stacking energy: -99.469 Base-Backbone interact. energy: -0.498 local terms energy: -118.183062 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -25.683 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -23.361 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: 1, replica: 9 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -555.526257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.526257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.526257 (E_RNA) where: Base-Base interactions energy: -375.296 where: short stacking energy: -169.145 Base-Backbone interact. energy: -0.005 local terms energy: -180.224847 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -32.783 flat angles C4'-P-C4' energy: -40.564 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -53.218 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: 3 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -548.624995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.624995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.881136 (E_RNA) where: Base-Base interactions energy: -364.832 where: short stacking energy: -176.769 Base-Backbone interact. energy: -0.038 local terms energy: -184.010765 where: bonds (distance) C4'-P energy: -32.719 bonds (distance) P-C4' energy: -37.117 flat angles C4'-P-C4' energy: -38.458 flat angles P-C4'-P energy: -28.701 tors. eta vs tors. theta energy: -47.015 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: 426 Temperature: 1.000000 Total energy: -545.087520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.087520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.325465 (E_RNA) where: Base-Base interactions energy: -368.349 where: short stacking energy: -163.774 Base-Backbone interact. energy: -0.905 local terms energy: -176.071543 where: bonds (distance) C4'-P energy: -31.450 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -40.189 flat angles P-C4'-P energy: -29.189 tors. eta vs tors. theta energy: -46.642 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: 426 Temperature: 1.050000 Total energy: -527.234845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.234845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.766092 (E_RNA) where: Base-Base interactions energy: -366.425 where: short stacking energy: -160.797 Base-Backbone interact. energy: 0.341 local terms energy: -161.681649 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -33.329 flat angles C4'-P-C4' energy: -33.858 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -45.526 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: 6 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -493.332960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.332960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.456574 (E_RNA) where: Base-Base interactions energy: -333.541 where: short stacking energy: -134.400 Base-Backbone interact. energy: -0.328 local terms energy: -159.587487 where: bonds (distance) C4'-P energy: -36.228 bonds (distance) P-C4' energy: -30.007 flat angles C4'-P-C4' energy: -38.951 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -33.226 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -377.103798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.103798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.617711 (E_RNA) where: Base-Base interactions energy: -241.987 where: short stacking energy: -112.070 Base-Backbone interact. energy: -0.397 local terms energy: -135.233358 where: bonds (distance) C4'-P energy: -34.192 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -23.960 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -368.188562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.188562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.392756 (E_RNA) where: Base-Base interactions energy: -226.249 where: short stacking energy: -105.228 Base-Backbone interact. energy: 0.089 local terms energy: -142.232265 where: bonds (distance) C4'-P energy: -38.340 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -21.420 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -355.779283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.779283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.038521 (E_RNA) where: Base-Base interactions energy: -229.876 where: short stacking energy: -101.090 Base-Backbone interact. energy: 3.024 local terms energy: -129.186417 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -35.599 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -16.873 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: 9, replica: 10 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -327.543406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.543406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.115381 (E_RNA) where: Base-Base interactions energy: -211.234 where: short stacking energy: -94.554 Base-Backbone interact. energy: -1.064 local terms energy: -115.817060 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -31.588 flat angles C4'-P-C4' energy: -23.987 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -18.130 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -326.220930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.220930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.563952 (E_RNA) where: Base-Base interactions energy: -207.436 where: short stacking energy: -82.510 Base-Backbone interact. energy: -0.053 local terms energy: -119.075062 where: bonds (distance) C4'-P energy: -25.380 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -17.884 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: 1, replica: 9 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -552.624644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.624644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.832908 (E_RNA) where: Base-Base interactions energy: -379.319 where: short stacking energy: -171.509 Base-Backbone interact. energy: -1.066 local terms energy: -172.447968 where: bonds (distance) C4'-P energy: -36.279 bonds (distance) P-C4' energy: -35.255 flat angles C4'-P-C4' energy: -34.866 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -43.318 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: 3 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -530.867389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.867389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.129559 (E_RNA) where: Base-Base interactions energy: -352.666 where: short stacking energy: -161.934 Base-Backbone interact. energy: -0.241 local terms energy: -178.222460 where: bonds (distance) C4'-P energy: -33.599 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -41.692 flat angles P-C4'-P energy: -28.890 tors. eta vs tors. theta energy: -45.361 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: 4 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -532.704161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.704161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.004601 (E_RNA) where: Base-Base interactions energy: -346.412 where: short stacking energy: -159.209 Base-Backbone interact. energy: -0.131 local terms energy: -186.460860 where: bonds (distance) C4'-P energy: -35.620 bonds (distance) P-C4' energy: -36.893 flat angles C4'-P-C4' energy: -34.926 flat angles P-C4'-P energy: -28.414 tors. eta vs tors. theta energy: -50.607 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -503.630382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.630382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.640242 (E_RNA) where: Base-Base interactions energy: -343.809 where: short stacking energy: -145.652 Base-Backbone interact. energy: -1.305 local terms energy: -158.526620 where: bonds (distance) C4'-P energy: -33.583 bonds (distance) P-C4' energy: -34.654 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: -43.367 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -506.224477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.224477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.531218 (E_RNA) where: Base-Base interactions energy: -345.685 where: short stacking energy: -144.143 Base-Backbone interact. energy: 0.495 local terms energy: -161.341244 where: bonds (distance) C4'-P energy: -29.283 bonds (distance) P-C4' energy: -36.494 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -26.494 tors. eta vs tors. theta energy: -37.496 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: 6, replica: 2 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -390.105471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.105471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.160715 (E_RNA) where: Base-Base interactions energy: -244.386 where: short stacking energy: -120.995 Base-Backbone interact. energy: 0.445 local terms energy: -146.219928 where: bonds (distance) C4'-P energy: -34.763 bonds (distance) P-C4' energy: -33.664 flat angles C4'-P-C4' energy: -35.377 flat angles P-C4'-P energy: -16.840 tors. eta vs tors. theta energy: -25.576 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -360.212621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.212621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.390073 (E_RNA) where: Base-Base interactions energy: -223.554 where: short stacking energy: -112.274 Base-Backbone interact. energy: -0.356 local terms energy: -136.479901 where: bonds (distance) C4'-P energy: -30.678 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -26.396 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -26.489 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -355.668907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.668907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.137974 (E_RNA) where: Base-Base interactions energy: -208.381 where: short stacking energy: -94.470 Base-Backbone interact. energy: -0.586 local terms energy: -147.170543 where: bonds (distance) C4'-P energy: -31.265 bonds (distance) P-C4' energy: -32.137 flat angles C4'-P-C4' energy: -37.977 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -27.327 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: 9, replica: 8 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -333.795484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.795484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.179636 (E_RNA) where: Base-Base interactions energy: -201.905 where: short stacking energy: -90.843 Base-Backbone interact. energy: -0.625 local terms energy: -131.649554 where: bonds (distance) C4'-P energy: -35.659 bonds (distance) P-C4' energy: -30.652 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -15.195 tors. eta vs tors. theta energy: -22.729 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: 10, replica: 1 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -311.658820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.658820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.523711 (E_RNA) where: Base-Base interactions energy: -204.240 where: short stacking energy: -95.748 Base-Backbone interact. energy: -1.190 local terms energy: -107.093860 where: bonds (distance) C4'-P energy: -18.300 bonds (distance) P-C4' energy: -30.626 flat angles C4'-P-C4' energy: -22.784 flat angles P-C4'-P energy: -11.785 tors. eta vs tors. theta energy: -23.599 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: 1, replica: 9 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -546.953058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.953058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.134118 (E_RNA) where: Base-Base interactions energy: -364.843 where: short stacking energy: -164.910 Base-Backbone interact. energy: 0.040 local terms energy: -182.331451 where: bonds (distance) C4'-P energy: -33.437 bonds (distance) P-C4' energy: -31.949 flat angles C4'-P-C4' energy: -36.318 flat angles P-C4'-P energy: -28.980 tors. eta vs tors. theta energy: -51.648 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: 428 Temperature: 0.950000 Total energy: -539.814066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.814066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.129344 (E_RNA) where: Base-Base interactions energy: -359.879 where: short stacking energy: -166.054 Base-Backbone interact. energy: 0.526 local terms energy: -180.776909 where: bonds (distance) C4'-P energy: -33.560 bonds (distance) P-C4' energy: -39.802 flat angles C4'-P-C4' energy: -36.486 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -46.832 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -539.348475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.348475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.458758 (E_RNA) where: Base-Base interactions energy: -379.055 where: short stacking energy: -167.203 Base-Backbone interact. energy: 0.651 local terms energy: -161.054714 where: bonds (distance) C4'-P energy: -29.306 bonds (distance) P-C4' energy: -35.031 flat angles C4'-P-C4' energy: -36.762 flat angles P-C4'-P energy: -14.445 tors. eta vs tors. theta energy: -45.510 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -479.096658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.096658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.461537 (E_RNA) where: Base-Base interactions energy: -336.494 where: short stacking energy: -122.073 Base-Backbone interact. energy: -1.031 local terms energy: -141.936534 where: bonds (distance) C4'-P energy: -39.147 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -15.433 tors. eta vs tors. theta energy: -28.194 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -483.579944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.579944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.833754 (E_RNA) where: Base-Base interactions energy: -329.597 where: short stacking energy: -145.227 Base-Backbone interact. energy: -0.363 local terms energy: -153.873277 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -35.567 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -41.107 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -381.980136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.980136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.036696 (E_RNA) where: Base-Base interactions energy: -240.122 where: short stacking energy: -125.577 Base-Backbone interact. energy: -0.236 local terms energy: -141.678046 where: bonds (distance) C4'-P energy: -28.713 bonds (distance) P-C4' energy: -37.021 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -27.072 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -365.583643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.583643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.882142 (E_RNA) where: Base-Base interactions energy: -226.349 where: short stacking energy: -108.542 Base-Backbone interact. energy: -0.645 local terms energy: -138.888401 where: bonds (distance) C4'-P energy: -34.776 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -24.833 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -31.806 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -343.010987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.010987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.611805 (E_RNA) where: Base-Base interactions energy: -208.496 where: short stacking energy: -96.872 Base-Backbone interact. energy: -0.469 local terms energy: -134.646286 where: bonds (distance) C4'-P energy: -29.252 bonds (distance) P-C4' energy: -32.392 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -17.459 tors. eta vs tors. theta energy: -23.039 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -342.841367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.841367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.886340 (E_RNA) where: Base-Base interactions energy: -211.925 where: short stacking energy: -99.781 Base-Backbone interact. energy: 1.107 local terms energy: -132.068715 where: bonds (distance) C4'-P energy: -29.942 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -17.537 tors. eta vs tors. theta energy: -26.195 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: 10, replica: 8 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -323.591748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.591748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.128421 (E_RNA) where: Base-Base interactions energy: -198.674 where: short stacking energy: -83.385 Base-Backbone interact. energy: -1.330 local terms energy: -124.124479 where: bonds (distance) C4'-P energy: -34.561 bonds (distance) P-C4' energy: -32.729 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -9.319 tors. eta vs tors. theta energy: -18.641 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: 1, replica: 9 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -558.896103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.896103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.952858 (E_RNA) where: Base-Base interactions energy: -372.153 where: short stacking energy: -169.282 Base-Backbone interact. energy: 0.170 local terms energy: -186.970358 where: bonds (distance) C4'-P energy: -32.280 bonds (distance) P-C4' energy: -34.318 flat angles C4'-P-C4' energy: -40.501 flat angles P-C4'-P energy: -26.944 tors. eta vs tors. theta energy: -52.927 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -548.926063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.926063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.503884 (E_RNA) where: Base-Base interactions energy: -371.812 where: short stacking energy: -166.036 Base-Backbone interact. energy: -0.131 local terms energy: -177.560829 where: bonds (distance) C4'-P energy: -30.202 bonds (distance) P-C4' energy: -34.874 flat angles C4'-P-C4' energy: -38.539 flat angles P-C4'-P energy: -26.017 tors. eta vs tors. theta energy: -47.929 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -534.603212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.603212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.879542 (E_RNA) where: Base-Base interactions energy: -372.816 where: short stacking energy: -165.854 Base-Backbone interact. energy: 1.472 local terms energy: -163.535729 where: bonds (distance) C4'-P energy: -32.913 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -37.131 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -43.340 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: 429 Temperature: 1.050000 Total energy: -518.258217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.258217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.258217 (E_RNA) where: Base-Base interactions energy: -349.907 where: short stacking energy: -146.172 Base-Backbone interact. energy: -0.373 local terms energy: -167.978211 where: bonds (distance) C4'-P energy: -34.019 bonds (distance) P-C4' energy: -36.014 flat angles C4'-P-C4' energy: -35.810 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -37.855 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: 5, replica: 6 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -465.132010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.132010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.222595 (E_RNA) where: Base-Base interactions energy: -324.149 where: short stacking energy: -142.874 Base-Backbone interact. energy: -0.570 local terms energy: -140.502920 where: bonds (distance) C4'-P energy: -27.873 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -22.640 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -34.942 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -397.399254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.399254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.591250 (E_RNA) where: Base-Base interactions energy: -256.579 where: short stacking energy: -109.573 Base-Backbone interact. energy: -2.080 local terms energy: -138.932700 where: bonds (distance) C4'-P energy: -29.306 bonds (distance) P-C4' energy: -34.758 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -22.169 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -371.190702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.190702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.345513 (E_RNA) where: Base-Base interactions energy: -237.077 where: short stacking energy: -106.437 Base-Backbone interact. energy: -0.316 local terms energy: -133.952830 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -32.005 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -22.746 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: 8, replica: 1 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -348.128171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.128171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.535644 (E_RNA) where: Base-Base interactions energy: -221.402 where: short stacking energy: -101.806 Base-Backbone interact. energy: 0.985 local terms energy: -128.118608 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -32.062 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -20.532 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: 9, replica: 10 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -358.615678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.615678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.194233 (E_RNA) where: Base-Base interactions energy: -227.247 where: short stacking energy: -111.936 Base-Backbone interact. energy: 1.927 local terms energy: -133.874625 where: bonds (distance) C4'-P energy: -29.343 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -32.218 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -335.642911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.642911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.807620 (E_RNA) where: Base-Base interactions energy: -205.098 where: short stacking energy: -80.727 Base-Backbone interact. energy: -0.456 local terms energy: -130.253367 where: bonds (distance) C4'-P energy: -28.964 bonds (distance) P-C4' energy: -32.324 flat angles C4'-P-C4' energy: -37.186 flat angles P-C4'-P energy: -11.211 tors. eta vs tors. theta energy: -20.568 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: 1, replica: 9 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -555.032640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.032640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.089511 (E_RNA) where: Base-Base interactions energy: -376.316 where: short stacking energy: -164.530 Base-Backbone interact. energy: -0.061 local terms energy: -178.711793 where: bonds (distance) C4'-P energy: -34.226 bonds (distance) P-C4' energy: -29.434 flat angles C4'-P-C4' energy: -36.731 flat angles P-C4'-P energy: -28.245 tors. eta vs tors. theta energy: -50.076 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -541.414421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.414421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.474896 (E_RNA) where: Base-Base interactions energy: -370.131 where: short stacking energy: -162.722 Base-Backbone interact. energy: -0.734 local terms energy: -170.610093 where: bonds (distance) C4'-P energy: -34.745 bonds (distance) P-C4' energy: -36.376 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -43.026 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: 3 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -532.979154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.979154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.076568 (E_RNA) where: Base-Base interactions energy: -356.867 where: short stacking energy: -157.321 Base-Backbone interact. energy: -0.145 local terms energy: -176.064312 where: bonds (distance) C4'-P energy: -34.584 bonds (distance) P-C4' energy: -34.379 flat angles C4'-P-C4' energy: -36.410 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -45.199 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: 5 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -507.453236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.453236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.594900 (E_RNA) where: Base-Base interactions energy: -343.808 where: short stacking energy: -135.384 Base-Backbone interact. energy: -0.528 local terms energy: -163.258367 where: bonds (distance) C4'-P energy: -30.231 bonds (distance) P-C4' energy: -34.212 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -44.139 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -477.848706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.848706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.940371 (E_RNA) where: Base-Base interactions energy: -330.926 where: short stacking energy: -146.599 Base-Backbone interact. energy: -1.366 local terms energy: -145.648407 where: bonds (distance) C4'-P energy: -32.928 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -15.671 tors. eta vs tors. theta energy: -38.531 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: 6, replica: 2 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -385.881451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.881451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.938588 (E_RNA) where: Base-Base interactions energy: -241.347 where: short stacking energy: -112.436 Base-Backbone interact. energy: -0.330 local terms energy: -144.261512 where: bonds (distance) C4'-P energy: -33.466 bonds (distance) P-C4' energy: -34.975 flat angles C4'-P-C4' energy: -28.037 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -28.812 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -366.641187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.641187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.936115 (E_RNA) where: Base-Base interactions energy: -228.600 where: short stacking energy: -113.231 Base-Backbone interact. energy: -0.264 local terms energy: -138.072082 where: bonds (distance) C4'-P energy: -27.690 bonds (distance) P-C4' energy: -23.582 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -33.588 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -339.883712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.883712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.698208 (E_RNA) where: Base-Base interactions energy: -210.842 where: short stacking energy: -105.777 Base-Backbone interact. energy: 1.422 local terms energy: -131.278252 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -33.401 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -18.458 tors. eta vs tors. theta energy: -25.029 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -337.682187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.682187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.061986 (E_RNA) where: Base-Base interactions energy: -198.676 where: short stacking energy: -104.602 Base-Backbone interact. energy: 0.780 local terms energy: -140.165198 where: bonds (distance) C4'-P energy: -30.905 bonds (distance) P-C4' energy: -30.091 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -24.926 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -325.325018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.325018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.537439 (E_RNA) where: Base-Base interactions energy: -216.023 where: short stacking energy: -91.113 Base-Backbone interact. energy: -0.533 local terms energy: -108.981542 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -21.873 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -18.385 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: 1, replica: 9 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -567.389548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.389548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.410172 (E_RNA) where: Base-Base interactions energy: -384.051 where: short stacking energy: -174.439 Base-Backbone interact. energy: 0.020 local terms energy: -183.378803 where: bonds (distance) C4'-P energy: -25.053 bonds (distance) P-C4' energy: -40.470 flat angles C4'-P-C4' energy: -41.786 flat angles P-C4'-P energy: -28.104 tors. eta vs tors. theta energy: -47.966 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -531.858625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.858625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.177793 (E_RNA) where: Base-Base interactions energy: -367.412 where: short stacking energy: -155.381 Base-Backbone interact. energy: -0.746 local terms energy: -164.019775 where: bonds (distance) C4'-P energy: -32.866 bonds (distance) P-C4' energy: -28.028 flat angles C4'-P-C4' energy: -33.173 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -45.844 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: 3 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -525.146503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.146503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.437336 (E_RNA) where: Base-Base interactions energy: -357.119 where: short stacking energy: -165.748 Base-Backbone interact. energy: -0.094 local terms energy: -168.224433 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -38.333 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -28.172 tors. eta vs tors. theta energy: -42.291 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -470.687745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.687745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.902437 (E_RNA) where: Base-Base interactions energy: -330.051 where: short stacking energy: -127.142 Base-Backbone interact. energy: -0.925 local terms energy: -139.926735 where: bonds (distance) C4'-P energy: -31.969 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -37.175 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -21.543 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -486.895412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.895412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.107596 (E_RNA) where: Base-Base interactions energy: -336.065 where: short stacking energy: -150.750 Base-Backbone interact. energy: 0.263 local terms energy: -151.305315 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -29.456 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -40.524 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -379.381219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.381219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.400502 (E_RNA) where: Base-Base interactions energy: -224.136 where: short stacking energy: -104.746 Base-Backbone interact. energy: 0.390 local terms energy: -155.655150 where: bonds (distance) C4'-P energy: -32.706 bonds (distance) P-C4' energy: -35.654 flat angles C4'-P-C4' energy: -41.063 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -25.057 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -383.228353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.228353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.300922 (E_RNA) where: Base-Base interactions energy: -239.592 where: short stacking energy: -124.371 Base-Backbone interact. energy: 0.310 local terms energy: -144.018305 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -32.696 flat angles C4'-P-C4' energy: -25.831 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -34.649 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: 8, replica: 7 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -346.841922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.841922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.104594 (E_RNA) where: Base-Base interactions energy: -218.266 where: short stacking energy: -99.949 Base-Backbone interact. energy: -0.409 local terms energy: -128.429751 where: bonds (distance) C4'-P energy: -26.808 bonds (distance) P-C4' energy: -31.228 flat angles C4'-P-C4' energy: -22.685 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -22.884 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: 9, replica: 8 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -336.132172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.132172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.587040 (E_RNA) where: Base-Base interactions energy: -204.818 where: short stacking energy: -85.771 Base-Backbone interact. energy: -0.367 local terms energy: -131.402493 where: bonds (distance) C4'-P energy: -34.294 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -33.436 flat angles P-C4'-P energy: -17.531 tors. eta vs tors. theta energy: -19.587 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -336.776603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.776603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.290892 (E_RNA) where: Base-Base interactions energy: -205.971 where: short stacking energy: -86.785 Base-Backbone interact. energy: -0.295 local terms energy: -131.025223 where: bonds (distance) C4'-P energy: -31.623 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -35.092 flat angles P-C4'-P energy: -15.567 tors. eta vs tors. theta energy: -20.308 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: 1, replica: 4 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -545.204423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.204423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.771923 (E_RNA) where: Base-Base interactions energy: -367.877 where: short stacking energy: -166.785 Base-Backbone interact. energy: -0.539 local terms energy: -177.355890 where: bonds (distance) C4'-P energy: -34.032 bonds (distance) P-C4' energy: -38.946 flat angles C4'-P-C4' energy: -34.951 flat angles P-C4'-P energy: -26.057 tors. eta vs tors. theta energy: -43.371 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -547.895436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.895436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.031725 (E_RNA) where: Base-Base interactions energy: -381.164 where: short stacking energy: -158.566 Base-Backbone interact. energy: -0.912 local terms energy: -165.955905 where: bonds (distance) C4'-P energy: -27.661 bonds (distance) P-C4' energy: -32.021 flat angles C4'-P-C4' energy: -38.714 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -45.929 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: 3 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -537.740694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.740694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.744443 (E_RNA) where: Base-Base interactions energy: -352.858 where: short stacking energy: -166.780 Base-Backbone interact. energy: -0.241 local terms energy: -184.645369 where: bonds (distance) C4'-P energy: -32.045 bonds (distance) P-C4' energy: -36.393 flat angles C4'-P-C4' energy: -41.358 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -50.557 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -502.638322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.638322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.708224 (E_RNA) where: Base-Base interactions energy: -352.427 where: short stacking energy: -135.260 Base-Backbone interact. energy: -0.742 local terms energy: -149.540019 where: bonds (distance) C4'-P energy: -31.129 bonds (distance) P-C4' energy: -31.740 flat angles C4'-P-C4' energy: -36.958 flat angles P-C4'-P energy: -15.299 tors. eta vs tors. theta energy: -34.414 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: 5, replica: 5 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -495.784856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.784856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.029462 (E_RNA) where: Base-Base interactions energy: -331.529 where: short stacking energy: -148.800 Base-Backbone interact. energy: -0.137 local terms energy: -164.363721 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -31.860 flat angles C4'-P-C4' energy: -40.175 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -43.220 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -385.271625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.271625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.330422 (E_RNA) where: Base-Base interactions energy: -247.709 where: short stacking energy: -118.739 Base-Backbone interact. energy: 1.483 local terms energy: -139.104939 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -37.243 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -16.728 tors. eta vs tors. theta energy: -33.773 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -360.606504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.606504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.182104 (E_RNA) where: Base-Base interactions energy: -231.012 where: short stacking energy: -108.422 Base-Backbone interact. energy: 0.142 local terms energy: -130.312617 where: bonds (distance) C4'-P energy: -32.168 bonds (distance) P-C4' energy: -31.128 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -18.671 tors. eta vs tors. theta energy: -19.503 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -357.212450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.212450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.232594 (E_RNA) where: Base-Base interactions energy: -217.370 where: short stacking energy: -101.698 Base-Backbone interact. energy: -0.094 local terms energy: -139.769058 where: bonds (distance) C4'-P energy: -30.203 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -30.128 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: 9, replica: 8 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -348.795145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.795145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.176015 (E_RNA) where: Base-Base interactions energy: -223.780 where: short stacking energy: -88.806 Base-Backbone interact. energy: -0.406 local terms energy: -124.990250 where: bonds (distance) C4'-P energy: -35.402 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -25.976 flat angles P-C4'-P energy: -13.792 tors. eta vs tors. theta energy: -22.349 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: 10, replica: 10 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -340.800910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.800910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.897949 (E_RNA) where: Base-Base interactions energy: -212.593 where: short stacking energy: -100.849 Base-Backbone interact. energy: 0.543 local terms energy: -128.848908 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -19.458 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -24.638 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: 1, replica: 4 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -531.225542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.225542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.257049 (E_RNA) where: Base-Base interactions energy: -357.086 where: short stacking energy: -161.496 Base-Backbone interact. energy: -0.322 local terms energy: -173.849417 where: bonds (distance) C4'-P energy: -32.570 bonds (distance) P-C4' energy: -30.842 flat angles C4'-P-C4' energy: -37.118 flat angles P-C4'-P energy: -26.600 tors. eta vs tors. theta energy: -46.719 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -545.321274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.321274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.456972 (E_RNA) where: Base-Base interactions energy: -358.507 where: short stacking energy: -165.941 Base-Backbone interact. energy: -0.014 local terms energy: -186.935358 where: bonds (distance) C4'-P energy: -33.834 bonds (distance) P-C4' energy: -36.544 flat angles C4'-P-C4' energy: -39.921 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -51.313 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: 9 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -534.895030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.895030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.075684 (E_RNA) where: Base-Base interactions energy: -366.474 where: short stacking energy: -159.468 Base-Backbone interact. energy: -0.864 local terms energy: -167.737564 where: bonds (distance) C4'-P energy: -32.344 bonds (distance) P-C4' energy: -34.047 flat angles C4'-P-C4' energy: -38.013 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -47.061 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -484.621003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.621003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.860963 (E_RNA) where: Base-Base interactions energy: -327.975 where: short stacking energy: -139.704 Base-Backbone interact. energy: -0.624 local terms energy: -156.261202 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -41.882 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -31.075 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -511.598185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.598185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.656351 (E_RNA) where: Base-Base interactions energy: -336.232 where: short stacking energy: -154.644 Base-Backbone interact. energy: -0.471 local terms energy: -174.953393 where: bonds (distance) C4'-P energy: -33.488 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -38.981 flat angles P-C4'-P energy: -26.712 tors. eta vs tors. theta energy: -46.532 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -371.458975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.458975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.632844 (E_RNA) where: Base-Base interactions energy: -236.844 where: short stacking energy: -94.021 Base-Backbone interact. energy: -0.262 local terms energy: -134.527046 where: bonds (distance) C4'-P energy: -29.486 bonds (distance) P-C4' energy: -32.981 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -9.679 tors. eta vs tors. theta energy: -30.551 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -353.185285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.185285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.325545 (E_RNA) where: Base-Base interactions energy: -234.906 where: short stacking energy: -106.998 Base-Backbone interact. energy: 3.636 local terms energy: -122.055656 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -24.086 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: 8, replica: 8 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -366.836111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.836111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.882110 (E_RNA) where: Base-Base interactions energy: -223.393 where: short stacking energy: -103.760 Base-Backbone interact. energy: 0.621 local terms energy: -144.110130 where: bonds (distance) C4'-P energy: -35.028 bonds (distance) P-C4' energy: -33.042 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -26.917 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -339.104776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.104776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.283137 (E_RNA) where: Base-Base interactions energy: -212.839 where: short stacking energy: -89.257 Base-Backbone interact. energy: -0.429 local terms energy: -126.015411 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -30.258 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -17.543 tors. eta vs tors. theta energy: -20.444 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: 10, replica: 10 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -324.849214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.849214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.867988 (E_RNA) where: Base-Base interactions energy: -205.370 where: short stacking energy: -86.736 Base-Backbone interact. energy: 0.825 local terms energy: -120.322846 where: bonds (distance) C4'-P energy: -31.055 bonds (distance) P-C4' energy: -24.371 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -18.717 tors. eta vs tors. theta energy: -15.958 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -559.887770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.887770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.985966 (E_RNA) where: Base-Base interactions energy: -379.524 where: short stacking energy: -170.080 Base-Backbone interact. energy: -0.269 local terms energy: -180.193238 where: bonds (distance) C4'-P energy: -34.148 bonds (distance) P-C4' energy: -33.857 flat angles C4'-P-C4' energy: -38.363 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -49.084 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -545.065843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.065843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.327594 (E_RNA) where: Base-Base interactions energy: -368.278 where: short stacking energy: -164.089 Base-Backbone interact. energy: -0.582 local terms energy: -176.466766 where: bonds (distance) C4'-P energy: -29.379 bonds (distance) P-C4' energy: -34.715 flat angles C4'-P-C4' energy: -38.102 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -50.293 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: 9 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -538.362077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.362077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.379364 (E_RNA) where: Base-Base interactions energy: -363.049 where: short stacking energy: -165.164 Base-Backbone interact. energy: -0.718 local terms energy: -174.611947 where: bonds (distance) C4'-P energy: -30.629 bonds (distance) P-C4' energy: -33.127 flat angles C4'-P-C4' energy: -36.363 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -53.394 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -475.645110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.645110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.156007 (E_RNA) where: Base-Base interactions energy: -312.562 where: short stacking energy: -137.962 Base-Backbone interact. energy: -1.277 local terms energy: -162.317207 where: bonds (distance) C4'-P energy: -35.421 bonds (distance) P-C4' energy: -33.793 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -26.144 tors. eta vs tors. theta energy: -35.908 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -502.748663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.748663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.785578 (E_RNA) where: Base-Base interactions energy: -343.150 where: short stacking energy: -155.806 Base-Backbone interact. energy: -0.074 local terms energy: -159.560737 where: bonds (distance) C4'-P energy: -29.614 bonds (distance) P-C4' energy: -30.824 flat angles C4'-P-C4' energy: -39.287 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -38.058 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: 6, replica: 2 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -411.962609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.962609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.140216 (E_RNA) where: Base-Base interactions energy: -271.936 where: short stacking energy: -146.369 Base-Backbone interact. energy: -0.031 local terms energy: -140.173054 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -27.941 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: -45.339 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: 7, replica: 8 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -360.222572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.222572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.338386 (E_RNA) where: Base-Base interactions energy: -216.484 where: short stacking energy: -103.656 Base-Backbone interact. energy: 0.886 local terms energy: -144.739900 where: bonds (distance) C4'-P energy: -32.210 bonds (distance) P-C4' energy: -36.649 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -24.461 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -348.692250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.692250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.221532 (E_RNA) where: Base-Base interactions energy: -211.828 where: short stacking energy: -101.868 Base-Backbone interact. energy: -0.343 local terms energy: -137.050667 where: bonds (distance) C4'-P energy: -31.314 bonds (distance) P-C4' energy: -31.967 flat angles C4'-P-C4' energy: -34.895 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: -23.124 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: 9, replica: 10 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -322.379866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.379866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.594020 (E_RNA) where: Base-Base interactions energy: -208.933 where: short stacking energy: -96.066 Base-Backbone interact. energy: 0.674 local terms energy: -114.335178 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -22.640 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -15.244 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -325.129839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.129839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.257481 (E_RNA) where: Base-Base interactions energy: -213.490 where: short stacking energy: -103.456 Base-Backbone interact. energy: -1.127 local terms energy: -110.640020 where: bonds (distance) C4'-P energy: -31.075 bonds (distance) P-C4' energy: -19.733 flat angles C4'-P-C4' energy: -25.444 flat angles P-C4'-P energy: -15.189 tors. eta vs tors. theta energy: -19.199 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: 1, replica: 4 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -559.576546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.576546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.830214 (E_RNA) where: Base-Base interactions energy: -374.675 where: short stacking energy: -170.717 Base-Backbone interact. energy: -0.181 local terms energy: -184.974438 where: bonds (distance) C4'-P energy: -36.463 bonds (distance) P-C4' energy: -36.041 flat angles C4'-P-C4' energy: -36.138 flat angles P-C4'-P energy: -26.989 tors. eta vs tors. theta energy: -49.343 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -519.394602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.394602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.918720 (E_RNA) where: Base-Base interactions energy: -347.344 where: short stacking energy: -154.512 Base-Backbone interact. energy: -0.611 local terms energy: -171.963917 where: bonds (distance) C4'-P energy: -36.739 bonds (distance) P-C4' energy: -32.388 flat angles C4'-P-C4' energy: -34.357 flat angles P-C4'-P energy: -27.502 tors. eta vs tors. theta energy: -40.979 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -535.155620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.155620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.611813 (E_RNA) where: Base-Base interactions energy: -381.409 where: short stacking energy: -163.439 Base-Backbone interact. energy: -0.034 local terms energy: -154.169051 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -33.150 flat angles C4'-P-C4' energy: -33.123 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -38.591 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: 5 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -528.256643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.256643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.411098 (E_RNA) where: Base-Base interactions energy: -358.302 where: short stacking energy: -154.287 Base-Backbone interact. energy: -0.553 local terms energy: -169.556544 where: bonds (distance) C4'-P energy: -30.893 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -39.074 flat angles P-C4'-P energy: -31.603 tors. eta vs tors. theta energy: -44.275 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -412.589820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.589820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.762710 (E_RNA) where: Base-Base interactions energy: -274.646 where: short stacking energy: -125.617 Base-Backbone interact. energy: -0.004 local terms energy: -138.112287 where: bonds (distance) C4'-P energy: -29.985 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -18.095 tors. eta vs tors. theta energy: -28.630 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -395.363434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.363434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.519894 (E_RNA) where: Base-Base interactions energy: -241.954 where: short stacking energy: -129.037 Base-Backbone interact. energy: -0.345 local terms energy: -153.220637 where: bonds (distance) C4'-P energy: -31.977 bonds (distance) P-C4' energy: -33.721 flat angles C4'-P-C4' energy: -33.904 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -35.706 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -372.416331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.416331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.486219 (E_RNA) where: Base-Base interactions energy: -227.230 where: short stacking energy: -107.345 Base-Backbone interact. energy: -0.561 local terms energy: -144.695746 where: bonds (distance) C4'-P energy: -27.470 bonds (distance) P-C4' energy: -36.342 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -26.622 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: 8, replica: 10 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -353.657082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.657082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.188208 (E_RNA) where: Base-Base interactions energy: -215.398 where: short stacking energy: -109.696 Base-Backbone interact. energy: 2.351 local terms energy: -141.141456 where: bonds (distance) C4'-P energy: -32.958 bonds (distance) P-C4' energy: -33.369 flat angles C4'-P-C4' energy: -33.719 flat angles P-C4'-P energy: -15.334 tors. eta vs tors. theta energy: -25.763 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: 1 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -350.324119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.324119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.477301 (E_RNA) where: Base-Base interactions energy: -222.499 where: short stacking energy: -105.636 Base-Backbone interact. energy: -0.349 local terms energy: -127.629592 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -29.964 flat angles C4'-P-C4' energy: -32.795 flat angles P-C4'-P energy: -16.622 tors. eta vs tors. theta energy: -21.240 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -321.580707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.580707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.777937 (E_RNA) where: Base-Base interactions energy: -192.837 where: short stacking energy: -76.809 Base-Backbone interact. energy: -0.478 local terms energy: -128.462434 where: bonds (distance) C4'-P energy: -26.187 bonds (distance) P-C4' energy: -32.721 flat angles C4'-P-C4' energy: -27.282 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -20.358 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -546.723408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.723408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.810134 (E_RNA) where: Base-Base interactions energy: -373.090 where: short stacking energy: -166.462 Base-Backbone interact. energy: -0.533 local terms energy: -173.186791 where: bonds (distance) C4'-P energy: -38.559 bonds (distance) P-C4' energy: -32.562 flat angles C4'-P-C4' energy: -36.327 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -48.074 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: 9 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -550.661068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.661068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.939091 (E_RNA) where: Base-Base interactions energy: -375.684 where: short stacking energy: -155.846 Base-Backbone interact. energy: -0.316 local terms energy: -174.939201 where: bonds (distance) C4'-P energy: -36.734 bonds (distance) P-C4' energy: -35.635 flat angles C4'-P-C4' energy: -34.435 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -46.581 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -537.358910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.358910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.410439 (E_RNA) where: Base-Base interactions energy: -364.203 where: short stacking energy: -147.835 Base-Backbone interact. energy: -0.938 local terms energy: -172.269905 where: bonds (distance) C4'-P energy: -32.805 bonds (distance) P-C4' energy: -36.692 flat angles C4'-P-C4' energy: -34.099 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -43.705 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -520.313902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.313902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.437177 (E_RNA) where: Base-Base interactions energy: -353.030 where: short stacking energy: -142.136 Base-Backbone interact. energy: -0.351 local terms energy: -167.056320 where: bonds (distance) C4'-P energy: -26.821 bonds (distance) P-C4' energy: -36.701 flat angles C4'-P-C4' energy: -36.483 flat angles P-C4'-P energy: -29.838 tors. eta vs tors. theta energy: -37.214 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -396.657546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.657546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.835898 (E_RNA) where: Base-Base interactions energy: -241.414 where: short stacking energy: -128.186 Base-Backbone interact. energy: -0.519 local terms energy: -154.902774 where: bonds (distance) C4'-P energy: -35.328 bonds (distance) P-C4' energy: -35.000 flat angles C4'-P-C4' energy: -33.918 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -28.596 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -418.801483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.801483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.850020 (E_RNA) where: Base-Base interactions energy: -268.848 where: short stacking energy: -121.435 Base-Backbone interact. energy: 0.043 local terms energy: -150.044929 where: bonds (distance) C4'-P energy: -32.665 bonds (distance) P-C4' energy: -34.953 flat angles C4'-P-C4' energy: -34.364 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -28.988 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: 7, replica: 8 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -363.279893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.279893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.978981 (E_RNA) where: Base-Base interactions energy: -227.456 where: short stacking energy: -107.535 Base-Backbone interact. energy: -0.386 local terms energy: -136.136489 where: bonds (distance) C4'-P energy: -30.635 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -25.871 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: 8, replica: 10 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -346.825031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.825031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.868885 (E_RNA) where: Base-Base interactions energy: -220.148 where: short stacking energy: -104.381 Base-Backbone interact. energy: -0.084 local terms energy: -126.636328 where: bonds (distance) C4'-P energy: -28.111 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -17.749 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -349.642418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.642418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.162403 (E_RNA) where: Base-Base interactions energy: -217.122 where: short stacking energy: -95.398 Base-Backbone interact. energy: -0.613 local terms energy: -132.427136 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -23.803 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: 10, replica: 7 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -332.200357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.200357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.189081 (E_RNA) where: Base-Base interactions energy: -202.056 where: short stacking energy: -109.072 Base-Backbone interact. energy: 0.198 local terms energy: -131.331570 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -18.097 tors. eta vs tors. theta energy: -26.025 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: 1, replica: 4 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -547.565630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.565630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.631374 (E_RNA) where: Base-Base interactions energy: -372.356 where: short stacking energy: -166.193 Base-Backbone interact. energy: 0.915 local terms energy: -176.190270 where: bonds (distance) C4'-P energy: -33.000 bonds (distance) P-C4' energy: -31.312 flat angles C4'-P-C4' energy: -38.667 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -50.483 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -544.242342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.242342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.725653 (E_RNA) where: Base-Base interactions energy: -366.653 where: short stacking energy: -153.715 Base-Backbone interact. energy: 0.679 local terms energy: -178.751717 where: bonds (distance) C4'-P energy: -32.529 bonds (distance) P-C4' energy: -32.138 flat angles C4'-P-C4' energy: -37.700 flat angles P-C4'-P energy: -30.651 tors. eta vs tors. theta energy: -45.734 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: 3, replica: 3 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -544.139323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.139323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.229755 (E_RNA) where: Base-Base interactions energy: -374.082 where: short stacking energy: -161.274 Base-Backbone interact. energy: -0.681 local terms energy: -169.466314 where: bonds (distance) C4'-P energy: -30.908 bonds (distance) P-C4' energy: -36.581 flat angles C4'-P-C4' energy: -35.993 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -40.508 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -531.121462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.121462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.599769 (E_RNA) where: Base-Base interactions energy: -361.134 where: short stacking energy: -156.257 Base-Backbone interact. energy: -0.361 local terms energy: -170.104421 where: bonds (distance) C4'-P energy: -29.725 bonds (distance) P-C4' energy: -35.328 flat angles C4'-P-C4' energy: -35.502 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -45.622 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: 2 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -386.124266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.124266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.275637 (E_RNA) where: Base-Base interactions energy: -244.867 where: short stacking energy: -120.933 Base-Backbone interact. energy: -1.132 local terms energy: -140.276828 where: bonds (distance) C4'-P energy: -29.921 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -34.022 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -25.281 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -421.952365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.952365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.078893 (E_RNA) where: Base-Base interactions energy: -282.119 where: short stacking energy: -123.611 Base-Backbone interact. energy: -0.547 local terms energy: -139.413418 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -29.512 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -365.905094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.905094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.360049 (E_RNA) where: Base-Base interactions energy: -236.917 where: short stacking energy: -107.410 Base-Backbone interact. energy: -0.064 local terms energy: -129.378768 where: bonds (distance) C4'-P energy: -29.780 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -18.270 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -351.493762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.493762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.129588 (E_RNA) where: Base-Base interactions energy: -231.872 where: short stacking energy: -109.299 Base-Backbone interact. energy: -0.826 local terms energy: -119.431576 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -34.641 flat angles C4'-P-C4' energy: -25.984 flat angles P-C4'-P energy: -11.408 tors. eta vs tors. theta energy: -25.027 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: 9, replica: 10 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -331.535726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.535726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.767947 (E_RNA) where: Base-Base interactions energy: -210.043 where: short stacking energy: -93.767 Base-Backbone interact. energy: -0.625 local terms energy: -121.100136 where: bonds (distance) C4'-P energy: -30.347 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -8.860 tors. eta vs tors. theta energy: -22.598 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: 10, replica: 7 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -327.440315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.440315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.521570 (E_RNA) where: Base-Base interactions energy: -209.462 where: short stacking energy: -91.877 Base-Backbone interact. energy: -1.141 local terms energy: -116.918301 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -33.386 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -13.132 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -552.175658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.175658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.447042 (E_RNA) where: Base-Base interactions energy: -367.104 where: short stacking energy: -172.717 Base-Backbone interact. energy: -0.009 local terms energy: -185.334743 where: bonds (distance) C4'-P energy: -30.864 bonds (distance) P-C4' energy: -36.479 flat angles C4'-P-C4' energy: -38.146 flat angles P-C4'-P energy: -28.046 tors. eta vs tors. theta energy: -51.800 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: 9 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -538.510685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.510685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.693578 (E_RNA) where: Base-Base interactions energy: -372.784 where: short stacking energy: -167.047 Base-Backbone interact. energy: -0.442 local terms energy: -165.467438 where: bonds (distance) C4'-P energy: -30.119 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -34.857 flat angles P-C4'-P energy: -25.956 tors. eta vs tors. theta energy: -47.667 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: 438 Temperature: 1.000000 Total energy: -546.376337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.376337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.698265 (E_RNA) where: Base-Base interactions energy: -377.050 where: short stacking energy: -159.013 Base-Backbone interact. energy: -0.395 local terms energy: -169.253503 where: bonds (distance) C4'-P energy: -32.887 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -35.986 flat angles P-C4'-P energy: -29.094 tors. eta vs tors. theta energy: -42.451 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: 5 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -504.941472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.941472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.322969 (E_RNA) where: Base-Base interactions energy: -341.397 where: short stacking energy: -136.191 Base-Backbone interact. energy: -0.205 local terms energy: -163.721572 where: bonds (distance) C4'-P energy: -35.547 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -37.409 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -42.300 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: 6 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -429.357582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.357582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.643122 (E_RNA) where: Base-Base interactions energy: -289.482 where: short stacking energy: -129.860 Base-Backbone interact. energy: -0.334 local terms energy: -139.827023 where: bonds (distance) C4'-P energy: -35.346 bonds (distance) P-C4' energy: -19.408 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -32.813 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: 6, replica: 2 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -370.827093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.827093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.877347 (E_RNA) where: Base-Base interactions energy: -235.786 where: short stacking energy: -110.554 Base-Backbone interact. energy: -0.183 local terms energy: -134.907832 where: bonds (distance) C4'-P energy: -32.488 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -24.562 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: 7, replica: 8 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -354.911109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.911109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.245777 (E_RNA) where: Base-Base interactions energy: -226.575 where: short stacking energy: -91.830 Base-Backbone interact. energy: -1.143 local terms energy: -127.527456 where: bonds (distance) C4'-P energy: -27.487 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -27.031 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -19.909 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -369.399953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.399953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.526788 (E_RNA) where: Base-Base interactions energy: -240.055 where: short stacking energy: -119.720 Base-Backbone interact. energy: 0.369 local terms energy: -129.840273 where: bonds (distance) C4'-P energy: -22.482 bonds (distance) P-C4' energy: -31.172 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -26.749 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: 9, replica: 10 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -354.264523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.264523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.409983 (E_RNA) where: Base-Base interactions energy: -219.135 where: short stacking energy: -94.553 Base-Backbone interact. energy: 0.648 local terms energy: -135.923854 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -31.243 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -26.974 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: 10, replica: 7 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -310.694727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.694727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.768175 (E_RNA) where: Base-Base interactions energy: -196.848 where: short stacking energy: -84.081 Base-Backbone interact. energy: -0.727 local terms energy: -113.193075 where: bonds (distance) C4'-P energy: -16.258 bonds (distance) P-C4' energy: -31.043 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -15.495 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: 1, replica: 4 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -557.958437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.958437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.221187 (E_RNA) where: Base-Base interactions energy: -384.382 where: short stacking energy: -167.804 Base-Backbone interact. energy: -0.023 local terms energy: -173.816713 where: bonds (distance) C4'-P energy: -30.894 bonds (distance) P-C4' energy: -32.704 flat angles C4'-P-C4' energy: -36.035 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -50.106 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -535.533479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.533479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.951224 (E_RNA) where: Base-Base interactions energy: -365.593 where: short stacking energy: -151.605 Base-Backbone interact. energy: -0.437 local terms energy: -169.921376 where: bonds (distance) C4'-P energy: -33.653 bonds (distance) P-C4' energy: -32.417 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -28.237 tors. eta vs tors. theta energy: -42.860 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: 439 Temperature: 1.000000 Total energy: -535.171936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.171936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.258484 (E_RNA) where: Base-Base interactions energy: -369.149 where: short stacking energy: -156.989 Base-Backbone interact. energy: -0.269 local terms energy: -165.840560 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -40.419 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -48.129 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -510.099273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.099273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.222202 (E_RNA) where: Base-Base interactions energy: -340.538 where: short stacking energy: -142.168 Base-Backbone interact. energy: 0.222 local terms energy: -169.906098 where: bonds (distance) C4'-P energy: -31.549 bonds (distance) P-C4' energy: -34.493 flat angles C4'-P-C4' energy: -34.657 flat angles P-C4'-P energy: -25.651 tors. eta vs tors. theta energy: -43.556 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -443.330104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.330104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.515458 (E_RNA) where: Base-Base interactions energy: -284.507 where: short stacking energy: -131.483 Base-Backbone interact. energy: -1.500 local terms energy: -157.508375 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -31.197 flat angles C4'-P-C4' energy: -35.007 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -38.541 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: 2 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -363.331763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.331763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.457948 (E_RNA) where: Base-Base interactions energy: -225.735 where: short stacking energy: -112.941 Base-Backbone interact. energy: -0.265 local terms energy: -137.457916 where: bonds (distance) C4'-P energy: -30.422 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: -26.873 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: 7, replica: 8 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -363.395216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.395216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.488961 (E_RNA) where: Base-Base interactions energy: -231.427 where: short stacking energy: -111.478 Base-Backbone interact. energy: -0.136 local terms energy: -131.925131 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -31.065 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -28.549 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: 8, replica: 10 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -357.276016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.276016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.447318 (E_RNA) where: Base-Base interactions energy: -218.228 where: short stacking energy: -105.913 Base-Backbone interact. energy: -0.384 local terms energy: -138.835169 where: bonds (distance) C4'-P energy: -28.763 bonds (distance) P-C4' energy: -31.607 flat angles C4'-P-C4' energy: -33.725 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -18.895 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: 9, replica: 1 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -339.572534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.572534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.949887 (E_RNA) where: Base-Base interactions energy: -212.678 where: short stacking energy: -95.562 Base-Backbone interact. energy: -0.710 local terms energy: -126.561935 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -31.523 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -13.750 tors. eta vs tors. theta energy: -22.486 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: 10, replica: 7 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -357.326941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.326941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.792784 (E_RNA) where: Base-Base interactions energy: -223.465 where: short stacking energy: -104.485 Base-Backbone interact. energy: -0.842 local terms energy: -133.485630 where: bonds (distance) C4'-P energy: -27.422 bonds (distance) P-C4' energy: -34.624 flat angles C4'-P-C4' energy: -23.942 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -26.785 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: 440 Temperature: 0.900000 Total energy: -559.331650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.331650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.534273 (E_RNA) where: Base-Base interactions energy: -388.661 where: short stacking energy: -154.884 Base-Backbone interact. energy: -0.529 local terms energy: -170.344467 where: bonds (distance) C4'-P energy: -29.224 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -40.363 flat angles P-C4'-P energy: -29.908 tors. eta vs tors. theta energy: -42.302 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -545.182011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.182011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.296400 (E_RNA) where: Base-Base interactions energy: -369.983 where: short stacking energy: -157.946 Base-Backbone interact. energy: -0.074 local terms energy: -175.239793 where: bonds (distance) C4'-P energy: -36.453 bonds (distance) P-C4' energy: -32.425 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -47.423 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -522.313049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.313049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.416635 (E_RNA) where: Base-Base interactions energy: -357.095 where: short stacking energy: -161.186 Base-Backbone interact. energy: -0.272 local terms energy: -165.049059 where: bonds (distance) C4'-P energy: -28.092 bonds (distance) P-C4' energy: -31.887 flat angles C4'-P-C4' energy: -36.631 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -49.671 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -527.898888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.898888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.957207 (E_RNA) where: Base-Base interactions energy: -366.224 where: short stacking energy: -159.185 Base-Backbone interact. energy: -0.651 local terms energy: -161.082188 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -35.576 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -48.613 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -452.860057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.860057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.889864 (E_RNA) where: Base-Base interactions energy: -298.561 where: short stacking energy: -128.137 Base-Backbone interact. energy: -0.366 local terms energy: -153.962330 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -37.205 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -38.149 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: 6, replica: 2 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -375.627646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.627646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.214491 (E_RNA) where: Base-Base interactions energy: -232.725 where: short stacking energy: -116.145 Base-Backbone interact. energy: -0.728 local terms energy: -142.760978 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -29.351 flat angles C4'-P-C4' energy: -36.488 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -25.078 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -387.485403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.485403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.012525 (E_RNA) where: Base-Base interactions energy: -240.046 where: short stacking energy: -115.503 Base-Backbone interact. energy: -0.768 local terms energy: -147.198586 where: bonds (distance) C4'-P energy: -33.344 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -37.565 flat angles P-C4'-P energy: -14.871 tors. eta vs tors. theta energy: -33.806 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: 8 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -341.823248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.823248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.012573 (E_RNA) where: Base-Base interactions energy: -223.549 where: short stacking energy: -103.489 Base-Backbone interact. energy: -0.139 local terms energy: -118.324973 where: bonds (distance) C4'-P energy: -28.660 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -23.003 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -20.442 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -333.947452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.947452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.362729 (E_RNA) where: Base-Base interactions energy: -223.548 where: short stacking energy: -84.851 Base-Backbone interact. energy: -1.144 local terms energy: -109.671334 where: bonds (distance) C4'-P energy: -17.674 bonds (distance) P-C4' energy: -31.202 flat angles C4'-P-C4' energy: -25.668 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -15.407 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: 10, replica: 7 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -326.599523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.599523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.819840 (E_RNA) where: Base-Base interactions energy: -204.167 where: short stacking energy: -91.308 Base-Backbone interact. energy: -0.768 local terms energy: -121.884987 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -33.943 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -17.399 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: 1, replica: 3 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -556.672963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.672963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.747697 (E_RNA) where: Base-Base interactions energy: -383.138 where: short stacking energy: -163.069 Base-Backbone interact. energy: -0.799 local terms energy: -172.810997 where: bonds (distance) C4'-P energy: -35.510 bonds (distance) P-C4' energy: -31.758 flat angles C4'-P-C4' energy: -40.186 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -43.219 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: 441 Temperature: 0.950000 Total energy: -539.927462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.927462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.184574 (E_RNA) where: Base-Base interactions energy: -368.598 where: short stacking energy: -163.029 Base-Backbone interact. energy: -0.275 local terms energy: -171.311771 where: bonds (distance) C4'-P energy: -34.752 bonds (distance) P-C4' energy: -33.640 flat angles C4'-P-C4' energy: -40.689 flat angles P-C4'-P energy: -14.008 tors. eta vs tors. theta energy: -48.223 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: 5 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -531.946035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.946035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.169189 (E_RNA) where: Base-Base interactions energy: -347.188 where: short stacking energy: -151.506 Base-Backbone interact. energy: 0.802 local terms energy: -185.782987 where: bonds (distance) C4'-P energy: -35.514 bonds (distance) P-C4' energy: -38.281 flat angles C4'-P-C4' energy: -39.173 flat angles P-C4'-P energy: -30.423 tors. eta vs tors. theta energy: -42.392 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -528.194372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.194372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.281575 (E_RNA) where: Base-Base interactions energy: -376.957 where: short stacking energy: -160.594 Base-Backbone interact. energy: -0.271 local terms energy: -151.053501 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -21.609 flat angles C4'-P-C4' energy: -39.321 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -47.035 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -480.638694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.638694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.002679 (E_RNA) where: Base-Base interactions energy: -325.974 where: short stacking energy: -132.069 Base-Backbone interact. energy: -0.220 local terms energy: -154.808073 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -25.976 tors. eta vs tors. theta energy: -38.750 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -367.285517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.285517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.540347 (E_RNA) where: Base-Base interactions energy: -231.130 where: short stacking energy: -114.975 Base-Backbone interact. energy: -0.145 local terms energy: -136.265253 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -30.155 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -17.443 tors. eta vs tors. theta energy: -29.079 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -347.419713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.419713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.905734 (E_RNA) where: Base-Base interactions energy: -212.925 where: short stacking energy: -104.009 Base-Backbone interact. energy: -0.614 local terms energy: -134.366715 where: bonds (distance) C4'-P energy: -32.851 bonds (distance) P-C4' energy: -33.615 flat angles C4'-P-C4' energy: -23.654 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -25.242 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -347.672959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.672959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.884413 (E_RNA) where: Base-Base interactions energy: -228.091 where: short stacking energy: -92.648 Base-Backbone interact. energy: -1.333 local terms energy: -118.461138 where: bonds (distance) C4'-P energy: -29.102 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -12.500 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -327.488346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.488346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.537910 (E_RNA) where: Base-Base interactions energy: -210.924 where: short stacking energy: -92.851 Base-Backbone interact. energy: -0.275 local terms energy: -116.338972 where: bonds (distance) C4'-P energy: -27.421 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -12.710 tors. eta vs tors. theta energy: -18.881 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: 10, replica: 7 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -360.947371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.947371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.059816 (E_RNA) where: Base-Base interactions energy: -218.636 where: short stacking energy: -96.343 Base-Backbone interact. energy: -0.190 local terms energy: -142.234343 where: bonds (distance) C4'-P energy: -35.610 bonds (distance) P-C4' energy: -23.786 flat angles C4'-P-C4' energy: -35.304 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -27.697 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: 1, replica: 4 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -558.223744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.223744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.402651 (E_RNA) where: Base-Base interactions energy: -390.354 where: short stacking energy: -163.596 Base-Backbone interact. energy: -1.462 local terms energy: -166.586649 where: bonds (distance) C4'-P energy: -32.243 bonds (distance) P-C4' energy: -33.312 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -47.370 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: 3 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -550.921415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.921415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.979318 (E_RNA) where: Base-Base interactions energy: -376.195 where: short stacking energy: -160.355 Base-Backbone interact. energy: 0.746 local terms energy: -175.530150 where: bonds (distance) C4'-P energy: -34.146 bonds (distance) P-C4' energy: -35.308 flat angles C4'-P-C4' energy: -37.758 flat angles P-C4'-P energy: -28.145 tors. eta vs tors. theta energy: -40.173 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -534.227971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.227971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.246881 (E_RNA) where: Base-Base interactions energy: -362.496 where: short stacking energy: -168.772 Base-Backbone interact. energy: -0.829 local terms energy: -170.921437 where: bonds (distance) C4'-P energy: -33.882 bonds (distance) P-C4' energy: -34.796 flat angles C4'-P-C4' energy: -34.235 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -50.817 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -516.275410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.275410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.543873 (E_RNA) where: Base-Base interactions energy: -348.396 where: short stacking energy: -159.264 Base-Backbone interact. energy: -0.496 local terms energy: -167.652517 where: bonds (distance) C4'-P energy: -35.522 bonds (distance) P-C4' energy: -29.749 flat angles C4'-P-C4' energy: -36.363 flat angles P-C4'-P energy: -18.805 tors. eta vs tors. theta energy: -47.214 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: 6 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -474.013983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.013983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.133325 (E_RNA) where: Base-Base interactions energy: -330.866 where: short stacking energy: -140.492 Base-Backbone interact. energy: 0.106 local terms energy: -143.373519 where: bonds (distance) C4'-P energy: -26.414 bonds (distance) P-C4' energy: -27.973 flat angles C4'-P-C4' energy: -34.492 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -33.407 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: 10 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -397.272907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.272907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.597727 (E_RNA) where: Base-Base interactions energy: -262.184 where: short stacking energy: -116.856 Base-Backbone interact. energy: -0.032 local terms energy: -135.381763 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -32.019 flat angles C4'-P-C4' energy: -33.905 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -25.258 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -372.736098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.736098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.153868 (E_RNA) where: Base-Base interactions energy: -245.971 where: short stacking energy: -116.536 Base-Backbone interact. energy: -0.156 local terms energy: -127.026092 where: bonds (distance) C4'-P energy: -27.347 bonds (distance) P-C4' energy: -24.320 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -27.502 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -350.682813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.682813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.048317 (E_RNA) where: Base-Base interactions energy: -217.063 where: short stacking energy: -113.097 Base-Backbone interact. energy: -0.778 local terms energy: -133.207603 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -31.624 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -28.080 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: 7 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -356.652865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.652865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.916977 (E_RNA) where: Base-Base interactions energy: -226.291 where: short stacking energy: -107.183 Base-Backbone interact. energy: -0.317 local terms energy: -130.308558 where: bonds (distance) C4'-P energy: -20.639 bonds (distance) P-C4' energy: -35.581 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -26.105 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -313.527217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.527217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.730678 (E_RNA) where: Base-Base interactions energy: -201.932 where: short stacking energy: -98.195 Base-Backbone interact. energy: -0.569 local terms energy: -112.230367 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -17.971 flat angles C4'-P-C4' energy: -39.351 flat angles P-C4'-P energy: -12.244 tors. eta vs tors. theta energy: -18.900 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -558.906798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.906798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.991175 (E_RNA) where: Base-Base interactions energy: -382.711 where: short stacking energy: -163.447 Base-Backbone interact. energy: -0.141 local terms energy: -176.139250 where: bonds (distance) C4'-P energy: -35.360 bonds (distance) P-C4' energy: -36.667 flat angles C4'-P-C4' energy: -37.755 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -48.320 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: 9 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -554.276421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.276421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.349511 (E_RNA) where: Base-Base interactions energy: -374.177 where: short stacking energy: -165.778 Base-Backbone interact. energy: 0.863 local terms energy: -181.035409 where: bonds (distance) C4'-P energy: -34.456 bonds (distance) P-C4' energy: -36.248 flat angles C4'-P-C4' energy: -38.192 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -46.531 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: 3, replica: 3 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -539.601168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.601168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.192073 (E_RNA) where: Base-Base interactions energy: -366.828 where: short stacking energy: -153.359 Base-Backbone interact. energy: 1.110 local terms energy: -174.473492 where: bonds (distance) C4'-P energy: -30.736 bonds (distance) P-C4' energy: -37.008 flat angles C4'-P-C4' energy: -36.020 flat angles P-C4'-P energy: -29.711 tors. eta vs tors. theta energy: -40.999 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: 4, replica: 5 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -519.139615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.139615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.474607 (E_RNA) where: Base-Base interactions energy: -351.448 where: short stacking energy: -153.279 Base-Backbone interact. energy: -0.447 local terms energy: -167.580162 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -32.877 flat angles C4'-P-C4' energy: -34.048 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -48.039 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: 6 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -460.460340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.460340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.496804 (E_RNA) where: Base-Base interactions energy: -312.304 where: short stacking energy: -129.032 Base-Backbone interact. energy: 0.076 local terms energy: -148.269244 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -31.217 flat angles C4'-P-C4' energy: -34.720 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -33.265 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -364.027284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.027284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.233399 (E_RNA) where: Base-Base interactions energy: -218.927 where: short stacking energy: -105.741 Base-Backbone interact. energy: -0.662 local terms energy: -144.644478 where: bonds (distance) C4'-P energy: -36.185 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -23.788 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -368.226741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.226741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.315667 (E_RNA) where: Base-Base interactions energy: -240.620 where: short stacking energy: -111.363 Base-Backbone interact. energy: 1.540 local terms energy: -129.236174 where: bonds (distance) C4'-P energy: -20.018 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -34.904 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -26.279 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: 8, replica: 2 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -349.806762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.806762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.020304 (E_RNA) where: Base-Base interactions energy: -224.853 where: short stacking energy: -100.876 Base-Backbone interact. energy: -0.298 local terms energy: -124.869860 where: bonds (distance) C4'-P energy: -32.981 bonds (distance) P-C4' energy: -20.551 flat angles C4'-P-C4' energy: -26.265 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -23.810 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -330.526531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.526531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.223546 (E_RNA) where: Base-Base interactions energy: -217.220 where: short stacking energy: -96.827 Base-Backbone interact. energy: 0.460 local terms energy: -114.464216 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -23.048 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: -17.761 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: 10, replica: 8 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -334.482661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.482661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.542492 (E_RNA) where: Base-Base interactions energy: -222.773 where: short stacking energy: -102.103 Base-Backbone interact. energy: -0.303 local terms energy: -111.467048 where: bonds (distance) C4'-P energy: -25.202 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -26.425 flat angles P-C4'-P energy: -12.689 tors. eta vs tors. theta energy: -21.741 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: 1, replica: 4 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -555.279528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.279528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.441445 (E_RNA) where: Base-Base interactions energy: -383.913 where: short stacking energy: -161.792 Base-Backbone interact. energy: -0.056 local terms energy: -171.472296 where: bonds (distance) C4'-P energy: -32.629 bonds (distance) P-C4' energy: -35.603 flat angles C4'-P-C4' energy: -34.616 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -46.941 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -541.348715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.348715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.410439 (E_RNA) where: Base-Base interactions energy: -366.521 where: short stacking energy: -152.251 Base-Backbone interact. energy: -0.718 local terms energy: -174.171801 where: bonds (distance) C4'-P energy: -33.548 bonds (distance) P-C4' energy: -32.431 flat angles C4'-P-C4' energy: -37.862 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -46.751 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: 3 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -526.536073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.536073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.731839 (E_RNA) where: Base-Base interactions energy: -355.145 where: short stacking energy: -142.334 Base-Backbone interact. energy: -1.467 local terms energy: -170.120006 where: bonds (distance) C4'-P energy: -35.339 bonds (distance) P-C4' energy: -33.145 flat angles C4'-P-C4' energy: -36.111 flat angles P-C4'-P energy: -28.182 tors. eta vs tors. theta energy: -37.344 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: 5 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -527.942748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.942748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.043103 (E_RNA) where: Base-Base interactions energy: -371.314 where: short stacking energy: -165.821 Base-Backbone interact. energy: -0.155 local terms energy: -156.574016 where: bonds (distance) C4'-P energy: -18.566 bonds (distance) P-C4' energy: -31.709 flat angles C4'-P-C4' energy: -40.656 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -42.575 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -461.828830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.828830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.883268 (E_RNA) where: Base-Base interactions energy: -311.548 where: short stacking energy: -130.893 Base-Backbone interact. energy: 1.379 local terms energy: -151.714629 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -34.242 flat angles C4'-P-C4' energy: -26.677 flat angles P-C4'-P energy: -26.253 tors. eta vs tors. theta energy: -36.619 Dist. restrs. and SS energy: 0.054 (S_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: 444 Temperature: 1.150000 Total energy: -374.731517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.731517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.377976 (E_RNA) where: Base-Base interactions energy: -237.830 where: short stacking energy: -125.650 Base-Backbone interact. energy: -0.272 local terms energy: -137.275732 where: bonds (distance) C4'-P energy: -24.357 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -31.526 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: 7, replica: 2 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -378.057069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.057069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.099252 (E_RNA) where: Base-Base interactions energy: -245.590 where: short stacking energy: -118.687 Base-Backbone interact. energy: -0.227 local terms energy: -132.281566 where: bonds (distance) C4'-P energy: -27.632 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -36.990 flat angles P-C4'-P energy: -15.138 tors. eta vs tors. theta energy: -26.945 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -358.115474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.115474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.308679 (E_RNA) where: Base-Base interactions energy: -233.754 where: short stacking energy: -104.798 Base-Backbone interact. energy: -0.330 local terms energy: -124.224871 where: bonds (distance) C4'-P energy: -33.047 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -12.515 tors. eta vs tors. theta energy: -19.038 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -329.514354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.514354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.877291 (E_RNA) where: Base-Base interactions energy: -200.512 where: short stacking energy: -87.117 Base-Backbone interact. energy: -1.156 local terms energy: -128.208753 where: bonds (distance) C4'-P energy: -31.008 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -35.868 flat angles P-C4'-P energy: -13.101 tors. eta vs tors. theta energy: -22.407 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: 10, replica: 7 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -334.409992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.409992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.725793 (E_RNA) where: Base-Base interactions energy: -206.127 where: short stacking energy: -93.542 Base-Backbone interact. energy: -0.752 local terms energy: -127.846430 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -29.599 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -16.046 tors. eta vs tors. theta energy: -25.859 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: 1, replica: 4 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -555.247462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.247462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.263700 (E_RNA) where: Base-Base interactions energy: -374.916 where: short stacking energy: -166.989 Base-Backbone interact. energy: -0.520 local terms energy: -179.828546 where: bonds (distance) C4'-P energy: -32.653 bonds (distance) P-C4' energy: -40.292 flat angles C4'-P-C4' energy: -39.488 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -43.305 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -546.582013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.582013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.656247 (E_RNA) where: Base-Base interactions energy: -378.291 where: short stacking energy: -148.211 Base-Backbone interact. energy: -1.058 local terms energy: -167.306623 where: bonds (distance) C4'-P energy: -35.733 bonds (distance) P-C4' energy: -32.038 flat angles C4'-P-C4' energy: -37.332 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -40.390 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -541.481561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.481561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.713712 (E_RNA) where: Base-Base interactions energy: -359.409 where: short stacking energy: -161.440 Base-Backbone interact. energy: -0.068 local terms energy: -182.237256 where: bonds (distance) C4'-P energy: -36.467 bonds (distance) P-C4' energy: -35.365 flat angles C4'-P-C4' energy: -40.181 flat angles P-C4'-P energy: -26.135 tors. eta vs tors. theta energy: -44.090 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: 5 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -513.985236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.985236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.142871 (E_RNA) where: Base-Base interactions energy: -357.264 where: short stacking energy: -163.428 Base-Backbone interact. energy: -0.235 local terms energy: -156.644275 where: bonds (distance) C4'-P energy: -31.353 bonds (distance) P-C4' energy: -32.744 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -46.699 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -472.345628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.345628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.486395 (E_RNA) where: Base-Base interactions energy: -316.732 where: short stacking energy: -132.554 Base-Backbone interact. energy: -0.655 local terms energy: -155.099137 where: bonds (distance) C4'-P energy: -30.061 bonds (distance) P-C4' energy: -29.807 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -27.282 tors. eta vs tors. theta energy: -36.266 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -386.597733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.597733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.272028 (E_RNA) where: Base-Base interactions energy: -243.039 where: short stacking energy: -124.686 Base-Backbone interact. energy: -0.059 local terms energy: -144.174693 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -31.211 flat angles C4'-P-C4' energy: -36.823 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -30.024 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -369.709199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.709199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.863661 (E_RNA) where: Base-Base interactions energy: -235.694 where: short stacking energy: -112.449 Base-Backbone interact. energy: -0.785 local terms energy: -133.384154 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -37.453 flat angles C4'-P-C4' energy: -25.396 flat angles P-C4'-P energy: -17.044 tors. eta vs tors. theta energy: -24.635 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -352.389686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.389686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.522711 (E_RNA) where: Base-Base interactions energy: -219.360 where: short stacking energy: -108.179 Base-Backbone interact. energy: -1.724 local terms energy: -131.438226 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -32.803 flat angles C4'-P-C4' energy: -22.912 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -27.238 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -360.994512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.994512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.360303 (E_RNA) where: Base-Base interactions energy: -218.083 where: short stacking energy: -105.706 Base-Backbone interact. energy: -1.556 local terms energy: -141.721870 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -31.182 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -28.057 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: 10, replica: 7 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -321.447297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.447297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.583238 (E_RNA) where: Base-Base interactions energy: -219.031 where: short stacking energy: -107.904 Base-Backbone interact. energy: -1.242 local terms energy: -101.310697 where: bonds (distance) C4'-P energy: -20.929 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -22.962 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -14.686 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: 1, replica: 3 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -553.991218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.991218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.038777 (E_RNA) where: Base-Base interactions energy: -380.423 where: short stacking energy: -151.784 Base-Backbone interact. energy: -0.474 local terms energy: -173.141811 where: bonds (distance) C4'-P energy: -35.701 bonds (distance) P-C4' energy: -37.641 flat angles C4'-P-C4' energy: -36.902 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: -37.460 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -553.491445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.491445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.803899 (E_RNA) where: Base-Base interactions energy: -379.611 where: short stacking energy: -149.506 Base-Backbone interact. energy: 0.051 local terms energy: -174.244021 where: bonds (distance) C4'-P energy: -32.802 bonds (distance) P-C4' energy: -33.858 flat angles C4'-P-C4' energy: -37.067 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -46.563 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: 5 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -533.790770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.790770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.034465 (E_RNA) where: Base-Base interactions energy: -365.285 where: short stacking energy: -162.756 Base-Backbone interact. energy: -0.548 local terms energy: -168.201772 where: bonds (distance) C4'-P energy: -31.659 bonds (distance) P-C4' energy: -34.265 flat angles C4'-P-C4' energy: -37.107 flat angles P-C4'-P energy: -15.059 tors. eta vs tors. theta energy: -50.111 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -519.461420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.461420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.615038 (E_RNA) where: Base-Base interactions energy: -354.391 where: short stacking energy: -149.305 Base-Backbone interact. energy: -0.365 local terms energy: -164.859647 where: bonds (distance) C4'-P energy: -30.724 bonds (distance) P-C4' energy: -34.665 flat angles C4'-P-C4' energy: -36.766 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -38.608 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -454.634838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.634838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.794032 (E_RNA) where: Base-Base interactions energy: -306.932 where: short stacking energy: -137.176 Base-Backbone interact. energy: 0.126 local terms energy: -147.987662 where: bonds (distance) C4'-P energy: -26.539 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -36.579 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: 2 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -375.467696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.467696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.580653 (E_RNA) where: Base-Base interactions energy: -240.336 where: short stacking energy: -125.444 Base-Backbone interact. energy: 0.324 local terms energy: -135.568209 where: bonds (distance) C4'-P energy: -29.676 bonds (distance) P-C4' energy: -34.514 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -10.251 tors. eta vs tors. theta energy: -31.475 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: 8 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -359.013237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.013237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.143318 (E_RNA) where: Base-Base interactions energy: -231.639 where: short stacking energy: -117.313 Base-Backbone interact. energy: 1.007 local terms energy: -128.511045 where: bonds (distance) C4'-P energy: -31.211 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -26.357 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: 8, replica: 10 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -350.088904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.088904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.214543 (E_RNA) where: Base-Base interactions energy: -223.897 where: short stacking energy: -92.871 Base-Backbone interact. energy: 1.856 local terms energy: -128.173407 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -33.805 flat angles C4'-P-C4' energy: -34.631 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -22.659 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: 9, replica: 7 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -338.861681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.861681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.942998 (E_RNA) where: Base-Base interactions energy: -219.069 where: short stacking energy: -99.851 Base-Backbone interact. energy: 0.099 local terms energy: -119.973434 where: bonds (distance) C4'-P energy: -30.065 bonds (distance) P-C4' energy: -29.417 flat angles C4'-P-C4' energy: -21.880 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -18.722 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -318.486728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.486728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.931389 (E_RNA) where: Base-Base interactions energy: -219.950 where: short stacking energy: -87.542 Base-Backbone interact. energy: 0.048 local terms energy: -99.029195 where: bonds (distance) C4'-P energy: -22.296 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -26.005 flat angles P-C4'-P energy: -12.023 tors. eta vs tors. theta energy: -14.583 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: 1, replica: 3 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -555.693576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.693576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.816171 (E_RNA) where: Base-Base interactions energy: -383.855 where: short stacking energy: -170.541 Base-Backbone interact. energy: -1.372 local terms energy: -170.588951 where: bonds (distance) C4'-P energy: -34.192 bonds (distance) P-C4' energy: -38.021 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -46.475 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -540.554956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.554956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.596126 (E_RNA) where: Base-Base interactions energy: -363.785 where: short stacking energy: -153.772 Base-Backbone interact. energy: -0.805 local terms energy: -176.005926 where: bonds (distance) C4'-P energy: -33.301 bonds (distance) P-C4' energy: -38.818 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -25.769 tors. eta vs tors. theta energy: -44.227 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -537.643469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.643469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.785194 (E_RNA) where: Base-Base interactions energy: -376.995 where: short stacking energy: -164.173 Base-Backbone interact. energy: 0.581 local terms energy: -161.370562 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -34.586 flat angles C4'-P-C4' energy: -33.792 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -42.900 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -524.278720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.278720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.512184 (E_RNA) where: Base-Base interactions energy: -357.478 where: short stacking energy: -148.284 Base-Backbone interact. energy: 0.103 local terms energy: -167.136476 where: bonds (distance) C4'-P energy: -31.266 bonds (distance) P-C4' energy: -34.391 flat angles C4'-P-C4' energy: -33.925 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -42.708 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: 6 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -480.553586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.553586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.004778 (E_RNA) where: Base-Base interactions energy: -333.337 where: short stacking energy: -148.767 Base-Backbone interact. energy: -0.192 local terms energy: -147.475562 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -32.826 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -13.160 tors. eta vs tors. theta energy: -42.348 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: 2 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -372.569309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.569309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.186387 (E_RNA) where: Base-Base interactions energy: -232.529 where: short stacking energy: -119.596 Base-Backbone interact. energy: -0.263 local terms energy: -140.395036 where: bonds (distance) C4'-P energy: -29.178 bonds (distance) P-C4' energy: -33.730 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -17.464 tors. eta vs tors. theta energy: -32.120 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: 8 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -381.908867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.908867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.105732 (E_RNA) where: Base-Base interactions energy: -230.828 where: short stacking energy: -103.137 Base-Backbone interact. energy: -0.795 local terms energy: -150.482941 where: bonds (distance) C4'-P energy: -34.014 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -37.032 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: -26.613 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -344.173357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.173357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.664931 (E_RNA) where: Base-Base interactions energy: -216.126 where: short stacking energy: -109.074 Base-Backbone interact. energy: -0.264 local terms energy: -128.274988 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -33.553 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -22.708 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: 9, replica: 10 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -352.320313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.320313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.350822 (E_RNA) where: Base-Base interactions energy: -208.988 where: short stacking energy: -84.947 Base-Backbone interact. energy: 0.436 local terms energy: -143.799234 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -34.899 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -27.584 tors. eta vs tors. theta energy: -22.463 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -329.774517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.774517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.220974 (E_RNA) where: Base-Base interactions energy: -218.978 where: short stacking energy: -86.615 Base-Backbone interact. energy: 0.453 local terms energy: -111.695338 where: bonds (distance) C4'-P energy: -36.127 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -28.333 flat angles P-C4'-P energy: -13.737 tors. eta vs tors. theta energy: -8.565 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: 1, replica: 3 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -550.320582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.320582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.765682 (E_RNA) where: Base-Base interactions energy: -372.774 where: short stacking energy: -165.038 Base-Backbone interact. energy: 0.505 local terms energy: -178.496518 where: bonds (distance) C4'-P energy: -32.049 bonds (distance) P-C4' energy: -32.367 flat angles C4'-P-C4' energy: -40.632 flat angles P-C4'-P energy: -31.110 tors. eta vs tors. theta energy: -42.338 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -541.133226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.133226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.151030 (E_RNA) where: Base-Base interactions energy: -370.591 where: short stacking energy: -156.256 Base-Backbone interact. energy: -0.083 local terms energy: -170.477441 where: bonds (distance) C4'-P energy: -32.107 bonds (distance) P-C4' energy: -34.983 flat angles C4'-P-C4' energy: -33.942 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -43.776 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -537.033615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.033615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.037252 (E_RNA) where: Base-Base interactions energy: -361.982 where: short stacking energy: -158.145 Base-Backbone interact. energy: -0.281 local terms energy: -174.774424 where: bonds (distance) C4'-P energy: -34.305 bonds (distance) P-C4' energy: -31.517 flat angles C4'-P-C4' energy: -40.469 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -44.861 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -512.362523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.362523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.442243 (E_RNA) where: Base-Base interactions energy: -353.774 where: short stacking energy: -148.649 Base-Backbone interact. energy: -0.647 local terms energy: -158.020842 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -34.719 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -43.095 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: 5, replica: 6 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -495.402942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.402942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.795834 (E_RNA) where: Base-Base interactions energy: -336.084 where: short stacking energy: -129.211 Base-Backbone interact. energy: -0.622 local terms energy: -159.090360 where: bonds (distance) C4'-P energy: -31.114 bonds (distance) P-C4' energy: -33.354 flat angles C4'-P-C4' energy: -39.336 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -33.765 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -376.425708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.425708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.490670 (E_RNA) where: Base-Base interactions energy: -240.860 where: short stacking energy: -116.388 Base-Backbone interact. energy: -0.315 local terms energy: -135.315627 where: bonds (distance) C4'-P energy: -27.565 bonds (distance) P-C4' energy: -32.140 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -23.298 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: 7, replica: 7 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -376.321425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.321425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.388637 (E_RNA) where: Base-Base interactions energy: -232.699 where: short stacking energy: -120.560 Base-Backbone interact. energy: -0.322 local terms energy: -143.367258 where: bonds (distance) C4'-P energy: -31.474 bonds (distance) P-C4' energy: -37.755 flat angles C4'-P-C4' energy: -38.110 flat angles P-C4'-P energy: -13.694 tors. eta vs tors. theta energy: -22.334 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -360.762453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.762453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.949025 (E_RNA) where: Base-Base interactions energy: -228.994 where: short stacking energy: -116.170 Base-Backbone interact. energy: -0.165 local terms energy: -131.790448 where: bonds (distance) C4'-P energy: -30.981 bonds (distance) P-C4' energy: -29.709 flat angles C4'-P-C4' energy: -21.503 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -30.885 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: 9, replica: 1 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -340.329070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.329070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.874745 (E_RNA) where: Base-Base interactions energy: -220.939 where: short stacking energy: -99.744 Base-Backbone interact. energy: -0.072 local terms energy: -119.863250 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -29.406 flat angles C4'-P-C4' energy: -20.586 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -23.160 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: 10, replica: 10 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -331.388677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.388677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.865620 (E_RNA) where: Base-Base interactions energy: -198.555 where: short stacking energy: -74.229 Base-Backbone interact. energy: -0.176 local terms energy: -133.134809 where: bonds (distance) C4'-P energy: -29.632 bonds (distance) P-C4' energy: -33.932 flat angles C4'-P-C4' energy: -26.790 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -21.484 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -569.525390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.525390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.578385 (E_RNA) where: Base-Base interactions energy: -377.210 where: short stacking energy: -170.151 Base-Backbone interact. energy: 0.572 local terms energy: -192.941051 where: bonds (distance) C4'-P energy: -31.318 bonds (distance) P-C4' energy: -34.142 flat angles C4'-P-C4' energy: -42.399 flat angles P-C4'-P energy: -30.525 tors. eta vs tors. theta energy: -54.556 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -542.804627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.804627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.836972 (E_RNA) where: Base-Base interactions energy: -370.208 where: short stacking energy: -164.544 Base-Backbone interact. energy: -0.696 local terms energy: -171.933687 where: bonds (distance) C4'-P energy: -35.844 bonds (distance) P-C4' energy: -32.824 flat angles C4'-P-C4' energy: -37.773 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -43.017 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -525.733007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.733007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.042257 (E_RNA) where: Base-Base interactions energy: -363.495 where: short stacking energy: -165.869 Base-Backbone interact. energy: -0.049 local terms energy: -162.497708 where: bonds (distance) C4'-P energy: -31.254 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -34.124 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -44.636 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -534.057162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.057162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.168101 (E_RNA) where: Base-Base interactions energy: -357.752 where: short stacking energy: -158.826 Base-Backbone interact. energy: -0.216 local terms energy: -176.200883 where: bonds (distance) C4'-P energy: -32.785 bonds (distance) P-C4' energy: -33.306 flat angles C4'-P-C4' energy: -36.127 flat angles P-C4'-P energy: -27.575 tors. eta vs tors. theta energy: -46.408 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: 449 Temperature: 1.100000 Total energy: -500.955662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.955662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.021414 (E_RNA) where: Base-Base interactions energy: -337.298 where: short stacking energy: -139.703 Base-Backbone interact. energy: 0.724 local terms energy: -164.448034 where: bonds (distance) C4'-P energy: -35.187 bonds (distance) P-C4' energy: -33.596 flat angles C4'-P-C4' energy: -37.311 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -36.634 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -380.760059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.760059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.018064 (E_RNA) where: Base-Base interactions energy: -241.580 where: short stacking energy: -124.523 Base-Backbone interact. energy: 0.287 local terms energy: -139.725069 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -33.444 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -370.812039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.812039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.901280 (E_RNA) where: Base-Base interactions energy: -241.906 where: short stacking energy: -124.828 Base-Backbone interact. energy: 0.443 local terms energy: -129.437789 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -19.696 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -34.298 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: 8, replica: 8 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -337.289315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.289315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.524285 (E_RNA) where: Base-Base interactions energy: -204.365 where: short stacking energy: -93.869 Base-Backbone interact. energy: 2.159 local terms energy: -135.318330 where: bonds (distance) C4'-P energy: -29.685 bonds (distance) P-C4' energy: -33.280 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -18.877 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: 9, replica: 1 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -341.408872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.408872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.201873 (E_RNA) where: Base-Base interactions energy: -196.251 where: short stacking energy: -98.058 Base-Backbone interact. energy: 0.109 local terms energy: -146.059674 where: bonds (distance) C4'-P energy: -32.235 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -37.850 flat angles P-C4'-P energy: -27.005 tors. eta vs tors. theta energy: -21.900 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: 10, replica: 10 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -331.213061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.213061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.488848 (E_RNA) where: Base-Base interactions energy: -210.170 where: short stacking energy: -97.538 Base-Backbone interact. energy: -1.433 local terms energy: -119.886502 where: bonds (distance) C4'-P energy: -20.820 bonds (distance) P-C4' energy: -32.868 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -18.711 tors. eta vs tors. theta energy: -17.689 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -561.882507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.882507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.941262 (E_RNA) where: Base-Base interactions energy: -367.540 where: short stacking energy: -178.758 Base-Backbone interact. energy: -0.461 local terms energy: -193.940317 where: bonds (distance) C4'-P energy: -35.801 bonds (distance) P-C4' energy: -38.364 flat angles C4'-P-C4' energy: -40.561 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -54.077 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -528.026353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.026353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.156572 (E_RNA) where: Base-Base interactions energy: -363.145 where: short stacking energy: -155.195 Base-Backbone interact. energy: -0.642 local terms energy: -164.369194 where: bonds (distance) C4'-P energy: -32.483 bonds (distance) P-C4' energy: -37.543 flat angles C4'-P-C4' energy: -34.084 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -39.053 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -519.147300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.147300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.167352 (E_RNA) where: Base-Base interactions energy: -353.435 where: short stacking energy: -156.900 Base-Backbone interact. energy: -0.250 local terms energy: -165.481970 where: bonds (distance) C4'-P energy: -31.145 bonds (distance) P-C4' energy: -33.404 flat angles C4'-P-C4' energy: -32.743 flat angles P-C4'-P energy: -27.740 tors. eta vs tors. theta energy: -40.450 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: 6 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -518.267191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.267191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.398416 (E_RNA) where: Base-Base interactions energy: -348.361 where: short stacking energy: -152.859 Base-Backbone interact. energy: -0.030 local terms energy: -170.007953 where: bonds (distance) C4'-P energy: -32.362 bonds (distance) P-C4' energy: -34.240 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -25.516 tors. eta vs tors. theta energy: -45.331 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: 5, replica: 9 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -486.305183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.305183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.540349 (E_RNA) where: Base-Base interactions energy: -330.945 where: short stacking energy: -145.890 Base-Backbone interact. energy: -0.352 local terms energy: -155.242499 where: bonds (distance) C4'-P energy: -29.270 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -39.541 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -391.786775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.786775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.943039 (E_RNA) where: Base-Base interactions energy: -246.885 where: short stacking energy: -114.835 Base-Backbone interact. energy: -1.224 local terms energy: -143.834689 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -34.789 flat angles C4'-P-C4' energy: -37.012 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -26.123 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -360.237395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.237395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.644118 (E_RNA) where: Base-Base interactions energy: -228.146 where: short stacking energy: -105.978 Base-Backbone interact. energy: -0.252 local terms energy: -132.246084 where: bonds (distance) C4'-P energy: -30.034 bonds (distance) P-C4' energy: -30.502 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -23.144 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -346.932063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.932063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.204684 (E_RNA) where: Base-Base interactions energy: -214.254 where: short stacking energy: -102.561 Base-Backbone interact. energy: -0.640 local terms energy: -132.310094 where: bonds (distance) C4'-P energy: -33.435 bonds (distance) P-C4' energy: -29.929 flat angles C4'-P-C4' energy: -27.314 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -22.861 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: 9, replica: 10 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -338.579582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.579582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.667500 (E_RNA) where: Base-Base interactions energy: -209.896 where: short stacking energy: -92.600 Base-Backbone interact. energy: -0.378 local terms energy: -128.394244 where: bonds (distance) C4'-P energy: -31.975 bonds (distance) P-C4' energy: -34.167 flat angles C4'-P-C4' energy: -26.752 flat angles P-C4'-P energy: -9.953 tors. eta vs tors. theta energy: -25.546 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: 10, replica: 1 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -340.535988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.535988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.842984 (E_RNA) where: Base-Base interactions energy: -217.399 where: short stacking energy: -101.369 Base-Backbone interact. energy: 0.816 local terms energy: -126.260001 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -30.900 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -15.573 tors. eta vs tors. theta energy: -20.416 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: 3 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -571.600625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.600625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.692669 (E_RNA) where: Base-Base interactions energy: -378.269 where: short stacking energy: -181.665 Base-Backbone interact. energy: -0.003 local terms energy: -193.420847 where: bonds (distance) C4'-P energy: -39.301 bonds (distance) P-C4' energy: -38.737 flat angles C4'-P-C4' energy: -39.873 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -54.907 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: 4 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -538.168713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.168713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.602570 (E_RNA) where: Base-Base interactions energy: -364.796 where: short stacking energy: -160.185 Base-Backbone interact. energy: -0.643 local terms energy: -173.163331 where: bonds (distance) C4'-P energy: -29.740 bonds (distance) P-C4' energy: -33.243 flat angles C4'-P-C4' energy: -39.720 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -48.093 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: 5 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -527.700280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.700280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.779473 (E_RNA) where: Base-Base interactions energy: -358.403 where: short stacking energy: -153.168 Base-Backbone interact. energy: -0.090 local terms energy: -169.286532 where: bonds (distance) C4'-P energy: -36.566 bonds (distance) P-C4' energy: -35.127 flat angles C4'-P-C4' energy: -34.212 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -43.681 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -519.014820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.014820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.106453 (E_RNA) where: Base-Base interactions energy: -349.036 where: short stacking energy: -152.890 Base-Backbone interact. energy: 1.913 local terms energy: -171.983988 where: bonds (distance) C4'-P energy: -34.238 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -40.383 flat angles P-C4'-P energy: -29.019 tors. eta vs tors. theta energy: -42.924 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: 5, replica: 9 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -487.164615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.164615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.202444 (E_RNA) where: Base-Base interactions energy: -328.182 where: short stacking energy: -137.750 Base-Backbone interact. energy: -0.111 local terms energy: -158.909911 where: bonds (distance) C4'-P energy: -30.847 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -36.113 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -43.932 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -403.565945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.565945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.037945 (E_RNA) where: Base-Base interactions energy: -252.009 where: short stacking energy: -118.592 Base-Backbone interact. energy: -0.955 local terms energy: -151.074644 where: bonds (distance) C4'-P energy: -30.651 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -27.223 tors. eta vs tors. theta energy: -33.437 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: 7, replica: 8 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -354.255696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.255696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.274707 (E_RNA) where: Base-Base interactions energy: -213.826 where: short stacking energy: -101.260 Base-Backbone interact. energy: -0.008 local terms energy: -140.440420 where: bonds (distance) C4'-P energy: -32.537 bonds (distance) P-C4' energy: -33.602 flat angles C4'-P-C4' energy: -28.067 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -24.049 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -359.087857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.087857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.274828 (E_RNA) where: Base-Base interactions energy: -223.842 where: short stacking energy: -93.186 Base-Backbone interact. energy: -0.604 local terms energy: -134.829188 where: bonds (distance) C4'-P energy: -36.677 bonds (distance) P-C4' energy: -32.439 flat angles C4'-P-C4' energy: -32.592 flat angles P-C4'-P energy: -13.075 tors. eta vs tors. theta energy: -20.046 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: 9, replica: 10 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -335.032742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.032742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.132942 (E_RNA) where: Base-Base interactions energy: -217.175 where: short stacking energy: -94.558 Base-Backbone interact. energy: 2.060 local terms energy: -120.017156 where: bonds (distance) C4'-P energy: -31.059 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -17.044 tors. eta vs tors. theta energy: -14.980 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: 10, replica: 1 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -333.598994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.598994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.815129 (E_RNA) where: Base-Base interactions energy: -204.509 where: short stacking energy: -94.601 Base-Backbone interact. energy: 1.529 local terms energy: -130.834636 where: bonds (distance) C4'-P energy: -35.072 bonds (distance) P-C4' energy: -30.651 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: -17.254 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: 1, replica: 3 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -573.578439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.578439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.626054 (E_RNA) where: Base-Base interactions energy: -384.234 where: short stacking energy: -186.038 Base-Backbone interact. energy: -0.886 local terms energy: -188.506091 where: bonds (distance) C4'-P energy: -33.345 bonds (distance) P-C4' energy: -32.367 flat angles C4'-P-C4' energy: -37.811 flat angles P-C4'-P energy: -30.761 tors. eta vs tors. theta energy: -54.221 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -563.949110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.949110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.044416 (E_RNA) where: Base-Base interactions energy: -373.085 where: short stacking energy: -170.807 Base-Backbone interact. energy: -0.124 local terms energy: -190.835702 where: bonds (distance) C4'-P energy: -34.773 bonds (distance) P-C4' energy: -34.469 flat angles C4'-P-C4' energy: -40.147 flat angles P-C4'-P energy: -30.812 tors. eta vs tors. theta energy: -50.634 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: 3, replica: 6 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -533.085721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.085721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.380428 (E_RNA) where: Base-Base interactions energy: -373.865 where: short stacking energy: -172.865 Base-Backbone interact. energy: -0.017 local terms energy: -159.499053 where: bonds (distance) C4'-P energy: -26.903 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -34.895 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -47.665 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -534.833864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.833864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.034190 (E_RNA) where: Base-Base interactions energy: -359.490 where: short stacking energy: -156.767 Base-Backbone interact. energy: -0.045 local terms energy: -175.499257 where: bonds (distance) C4'-P energy: -34.192 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -36.175 flat angles P-C4'-P energy: -27.047 tors. eta vs tors. theta energy: -48.353 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -490.208562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.208562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.303517 (E_RNA) where: Base-Base interactions energy: -336.485 where: short stacking energy: -145.274 Base-Backbone interact. energy: -0.364 local terms energy: -153.454248 where: bonds (distance) C4'-P energy: -23.632 bonds (distance) P-C4' energy: -31.051 flat angles C4'-P-C4' energy: -33.820 flat angles P-C4'-P energy: -26.657 tors. eta vs tors. theta energy: -38.295 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -388.726103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.726103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.787395 (E_RNA) where: Base-Base interactions energy: -228.844 where: short stacking energy: -115.567 Base-Backbone interact. energy: -0.133 local terms energy: -159.810279 where: bonds (distance) C4'-P energy: -33.963 bonds (distance) P-C4' energy: -32.638 flat angles C4'-P-C4' energy: -35.565 flat angles P-C4'-P energy: -26.125 tors. eta vs tors. theta energy: -31.519 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -383.031541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.031541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.107429 (E_RNA) where: Base-Base interactions energy: -235.114 where: short stacking energy: -120.527 Base-Backbone interact. energy: -0.481 local terms energy: -147.512292 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -36.335 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -30.405 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: 8, replica: 8 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -361.994514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.994514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.068825 (E_RNA) where: Base-Base interactions energy: -217.499 where: short stacking energy: -104.436 Base-Backbone interact. energy: -0.095 local terms energy: -144.474468 where: bonds (distance) C4'-P energy: -28.618 bonds (distance) P-C4' energy: -31.426 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -30.754 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: 9, replica: 10 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -336.334968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.334968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.648158 (E_RNA) where: Base-Base interactions energy: -212.080 where: short stacking energy: -92.588 Base-Backbone interact. energy: -0.236 local terms energy: -124.332242 where: bonds (distance) C4'-P energy: -30.656 bonds (distance) P-C4' energy: -24.453 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -16.401 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -323.035234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.035234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.478433 (E_RNA) where: Base-Base interactions energy: -212.670 where: short stacking energy: -92.514 Base-Backbone interact. energy: -0.398 local terms energy: -110.410368 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -27.788 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -4.784 tors. eta vs tors. theta energy: -23.044 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -565.259451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.259451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.298450 (E_RNA) where: Base-Base interactions energy: -383.471 where: short stacking energy: -176.550 Base-Backbone interact. energy: -0.025 local terms energy: -181.802246 where: bonds (distance) C4'-P energy: -35.839 bonds (distance) P-C4' energy: -34.266 flat angles C4'-P-C4' energy: -38.062 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -48.686 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: 2, replica: 4 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -566.318699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.318699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.324088 (E_RNA) where: Base-Base interactions energy: -380.986 where: short stacking energy: -175.891 Base-Backbone interact. energy: 0.222 local terms energy: -185.560412 where: bonds (distance) C4'-P energy: -34.162 bonds (distance) P-C4' energy: -37.676 flat angles C4'-P-C4' energy: -38.090 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -55.207 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -548.147645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.147645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.300196 (E_RNA) where: Base-Base interactions energy: -369.906 where: short stacking energy: -158.467 Base-Backbone interact. energy: -0.368 local terms energy: -178.026369 where: bonds (distance) C4'-P energy: -36.207 bonds (distance) P-C4' energy: -35.126 flat angles C4'-P-C4' energy: -35.701 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -48.685 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -530.788888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.788888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.962521 (E_RNA) where: Base-Base interactions energy: -369.570 where: short stacking energy: -144.888 Base-Backbone interact. energy: -0.362 local terms energy: -161.030724 where: bonds (distance) C4'-P energy: -29.860 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -38.328 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: -39.117 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -492.889005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.889005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.942817 (E_RNA) where: Base-Base interactions energy: -341.345 where: short stacking energy: -150.648 Base-Backbone interact. energy: -0.574 local terms energy: -151.023825 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -30.556 flat angles C4'-P-C4' energy: -36.998 flat angles P-C4'-P energy: -19.205 tors. eta vs tors. theta energy: -36.755 Dist. restrs. and SS energy: 0.054 (S_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: 453 Temperature: 1.150000 Total energy: -366.745864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.745864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.883791 (E_RNA) where: Base-Base interactions energy: -229.133 where: short stacking energy: -107.564 Base-Backbone interact. energy: 0.215 local terms energy: -137.965371 where: bonds (distance) C4'-P energy: -30.060 bonds (distance) P-C4' energy: -31.378 flat angles C4'-P-C4' energy: -27.226 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -24.566 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -381.715117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.715117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.854120 (E_RNA) where: Base-Base interactions energy: -253.203 where: short stacking energy: -112.286 Base-Backbone interact. energy: 1.239 local terms energy: -129.889205 where: bonds (distance) C4'-P energy: -28.436 bonds (distance) P-C4' energy: -29.719 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -22.877 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: 8, replica: 10 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -361.333362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.333362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.440649 (E_RNA) where: Base-Base interactions energy: -227.407 where: short stacking energy: -115.704 Base-Backbone interact. energy: -0.192 local terms energy: -133.841798 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -35.556 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -27.712 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: 9, replica: 8 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -335.183651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.183651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.641622 (E_RNA) where: Base-Base interactions energy: -220.063 where: short stacking energy: -92.668 Base-Backbone interact. energy: -0.455 local terms energy: -115.123099 where: bonds (distance) C4'-P energy: -17.839 bonds (distance) P-C4' energy: -29.599 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -16.371 tors. eta vs tors. theta energy: -20.628 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -320.168137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.168137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.431169 (E_RNA) where: Base-Base interactions energy: -199.584 where: short stacking energy: -88.330 Base-Backbone interact. energy: 0.598 local terms energy: -121.444902 where: bonds (distance) C4'-P energy: -26.468 bonds (distance) P-C4' energy: -31.519 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -15.360 tors. eta vs tors. theta energy: -17.439 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: 1, replica: 4 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -561.096940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.096940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.218955 (E_RNA) where: Base-Base interactions energy: -375.274 where: short stacking energy: -173.972 Base-Backbone interact. energy: -0.041 local terms energy: -185.903751 where: bonds (distance) C4'-P energy: -35.051 bonds (distance) P-C4' energy: -39.493 flat angles C4'-P-C4' energy: -34.225 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -53.293 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -548.958454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.958454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.389345 (E_RNA) where: Base-Base interactions energy: -369.089 where: short stacking energy: -183.199 Base-Backbone interact. energy: -0.088 local terms energy: -180.213073 where: bonds (distance) C4'-P energy: -36.477 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -37.467 flat angles P-C4'-P energy: -26.131 tors. eta vs tors. theta energy: -53.732 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -529.871145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.871145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.925524 (E_RNA) where: Base-Base interactions energy: -355.556 where: short stacking energy: -149.555 Base-Backbone interact. energy: -0.391 local terms energy: -173.977846 where: bonds (distance) C4'-P energy: -33.436 bonds (distance) P-C4' energy: -37.707 flat angles C4'-P-C4' energy: -36.448 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -41.406 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -526.794397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.794397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.208689 (E_RNA) where: Base-Base interactions energy: -350.336 where: short stacking energy: -156.112 Base-Backbone interact. energy: -0.063 local terms energy: -176.809912 where: bonds (distance) C4'-P energy: -36.342 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -38.265 flat angles P-C4'-P energy: -26.311 tors. eta vs tors. theta energy: -47.672 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -477.697500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.697500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.913341 (E_RNA) where: Base-Base interactions energy: -334.802 where: short stacking energy: -138.243 Base-Backbone interact. energy: 4.900 local terms energy: -148.010742 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -29.712 flat angles C4'-P-C4' energy: -34.187 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -36.685 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -369.765744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.765744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.939922 (E_RNA) where: Base-Base interactions energy: -230.688 where: short stacking energy: -104.088 Base-Backbone interact. energy: -0.169 local terms energy: -139.083630 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -37.315 flat angles P-C4'-P energy: -16.799 tors. eta vs tors. theta energy: -28.389 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -366.041031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.041031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.398454 (E_RNA) where: Base-Base interactions energy: -219.247 where: short stacking energy: -102.264 Base-Backbone interact. energy: -0.587 local terms energy: -146.564616 where: bonds (distance) C4'-P energy: -28.724 bonds (distance) P-C4' energy: -36.261 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -31.312 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -360.315428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.315428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.527745 (E_RNA) where: Base-Base interactions energy: -217.287 where: short stacking energy: -109.088 Base-Backbone interact. energy: -0.781 local terms energy: -142.459906 where: bonds (distance) C4'-P energy: -29.566 bonds (distance) P-C4' energy: -34.318 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -25.601 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: 9, replica: 8 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -347.539669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.539669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.857321 (E_RNA) where: Base-Base interactions energy: -218.685 where: short stacking energy: -102.664 Base-Backbone interact. energy: -0.890 local terms energy: -128.281732 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -31.826 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -21.442 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -318.707581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.707581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.434048 (E_RNA) where: Base-Base interactions energy: -207.618 where: short stacking energy: -78.905 Base-Backbone interact. energy: -0.806 local terms energy: -111.009399 where: bonds (distance) C4'-P energy: -30.337 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -25.874 flat angles P-C4'-P energy: -13.839 tors. eta vs tors. theta energy: -13.574 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: 1, replica: 4 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -563.723566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.723566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.723829 (E_RNA) where: Base-Base interactions energy: -379.446 where: short stacking energy: -177.244 Base-Backbone interact. energy: -0.079 local terms energy: -184.199117 where: bonds (distance) C4'-P energy: -33.077 bonds (distance) P-C4' energy: -32.568 flat angles C4'-P-C4' energy: -40.012 flat angles P-C4'-P energy: -25.790 tors. eta vs tors. theta energy: -52.751 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: 3 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -538.998671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.998671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.244205 (E_RNA) where: Base-Base interactions energy: -378.120 where: short stacking energy: -170.031 Base-Backbone interact. energy: -0.052 local terms energy: -161.072653 where: bonds (distance) C4'-P energy: -29.495 bonds (distance) P-C4' energy: -27.929 flat angles C4'-P-C4' energy: -35.133 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -44.504 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -527.423431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.423431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.509236 (E_RNA) where: Base-Base interactions energy: -355.222 where: short stacking energy: -163.980 Base-Backbone interact. energy: -0.590 local terms energy: -171.696631 where: bonds (distance) C4'-P energy: -31.466 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -38.581 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -49.340 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: 455 Temperature: 1.050000 Total energy: -535.186256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.186256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.516962 (E_RNA) where: Base-Base interactions energy: -354.920 where: short stacking energy: -174.549 Base-Backbone interact. energy: -0.225 local terms energy: -180.371742 where: bonds (distance) C4'-P energy: -30.744 bonds (distance) P-C4' energy: -37.781 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -27.111 tors. eta vs tors. theta energy: -53.099 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -490.703264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.703264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.726274 (E_RNA) where: Base-Base interactions energy: -328.328 where: short stacking energy: -145.840 Base-Backbone interact. energy: -0.426 local terms energy: -161.972281 where: bonds (distance) C4'-P energy: -37.617 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -27.859 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -41.612 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -402.532801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.532801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.702493 (E_RNA) where: Base-Base interactions energy: -249.891 where: short stacking energy: -127.355 Base-Backbone interact. energy: -0.248 local terms energy: -152.564050 where: bonds (distance) C4'-P energy: -35.458 bonds (distance) P-C4' energy: -31.944 flat angles C4'-P-C4' energy: -35.829 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -31.611 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -361.244921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.244921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.279317 (E_RNA) where: Base-Base interactions energy: -225.095 where: short stacking energy: -104.063 Base-Backbone interact. energy: -0.298 local terms energy: -135.886706 where: bonds (distance) C4'-P energy: -36.588 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -13.368 tors. eta vs tors. theta energy: -35.325 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: 8, replica: 8 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -359.732608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.732608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.840655 (E_RNA) where: Base-Base interactions energy: -224.987 where: short stacking energy: -102.747 Base-Backbone interact. energy: -0.329 local terms energy: -134.524689 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -33.779 flat angles C4'-P-C4' energy: -22.703 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -32.361 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -378.786073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.786073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.605712 (E_RNA) where: Base-Base interactions energy: -255.828 where: short stacking energy: -113.165 Base-Backbone interact. energy: 0.728 local terms energy: -124.505731 where: bonds (distance) C4'-P energy: -24.875 bonds (distance) P-C4' energy: -31.595 flat angles C4'-P-C4' energy: -20.776 flat angles P-C4'-P energy: -17.790 tors. eta vs tors. theta energy: -29.470 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: 10, replica: 1 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -326.425687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.425687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.591998 (E_RNA) where: Base-Base interactions energy: -207.337 where: short stacking energy: -89.249 Base-Backbone interact. energy: -0.003 local terms energy: -119.252447 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -30.959 flat angles C4'-P-C4' energy: -25.581 flat angles P-C4'-P energy: -20.839 tors. eta vs tors. theta energy: -15.179 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: 1, replica: 4 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -561.228496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.228496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.383929 (E_RNA) where: Base-Base interactions energy: -387.804 where: short stacking energy: -166.085 Base-Backbone interact. energy: -0.040 local terms energy: -173.540481 where: bonds (distance) C4'-P energy: -33.089 bonds (distance) P-C4' energy: -30.560 flat angles C4'-P-C4' energy: -35.109 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -51.850 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -546.768542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.768542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.857198 (E_RNA) where: Base-Base interactions energy: -369.295 where: short stacking energy: -168.898 Base-Backbone interact. energy: -0.313 local terms energy: -177.248510 where: bonds (distance) C4'-P energy: -36.710 bonds (distance) P-C4' energy: -36.811 flat angles C4'-P-C4' energy: -37.736 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -45.411 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: 6 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -564.190568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.190568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.446917 (E_RNA) where: Base-Base interactions energy: -377.732 where: short stacking energy: -177.682 Base-Backbone interact. energy: -0.214 local terms energy: -186.500612 where: bonds (distance) C4'-P energy: -31.121 bonds (distance) P-C4' energy: -36.464 flat angles C4'-P-C4' energy: -36.618 flat angles P-C4'-P energy: -28.216 tors. eta vs tors. theta energy: -54.082 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -525.842999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.842999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.170773 (E_RNA) where: Base-Base interactions energy: -362.140 where: short stacking energy: -153.658 Base-Backbone interact. energy: -0.021 local terms energy: -164.009649 where: bonds (distance) C4'-P energy: -34.230 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -33.981 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -45.291 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: 9 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -492.601930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.601930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.652574 (E_RNA) where: Base-Base interactions energy: -343.126 where: short stacking energy: -144.794 Base-Backbone interact. energy: 1.279 local terms energy: -150.804778 where: bonds (distance) C4'-P energy: -30.950 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -34.879 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -36.826 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -392.627459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.627459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.715533 (E_RNA) where: Base-Base interactions energy: -239.276 where: short stacking energy: -119.094 Base-Backbone interact. energy: -0.194 local terms energy: -153.245051 where: bonds (distance) C4'-P energy: -35.394 bonds (distance) P-C4' energy: -32.275 flat angles C4'-P-C4' energy: -32.941 flat angles P-C4'-P energy: -20.010 tors. eta vs tors. theta energy: -32.625 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: 7, replica: 8 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -370.385992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.385992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.472192 (E_RNA) where: Base-Base interactions energy: -224.031 where: short stacking energy: -100.795 Base-Backbone interact. energy: -0.669 local terms energy: -145.771299 where: bonds (distance) C4'-P energy: -31.366 bonds (distance) P-C4' energy: -37.992 flat angles C4'-P-C4' energy: -35.329 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -18.203 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: 8, replica: 2 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -351.923916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.923916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.135191 (E_RNA) where: Base-Base interactions energy: -218.824 where: short stacking energy: -99.010 Base-Backbone interact. energy: 1.954 local terms energy: -135.264576 where: bonds (distance) C4'-P energy: -33.730 bonds (distance) P-C4' energy: -33.678 flat angles C4'-P-C4' energy: -23.736 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -19.962 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -357.448192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.448192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.680171 (E_RNA) where: Base-Base interactions energy: -236.542 where: short stacking energy: -95.720 Base-Backbone interact. energy: -0.629 local terms energy: -120.509270 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -28.598 flat angles C4'-P-C4' energy: -28.692 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -18.436 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: 10, replica: 1 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -336.934761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.934761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.052367 (E_RNA) where: Base-Base interactions energy: -204.730 where: short stacking energy: -94.656 Base-Backbone interact. energy: 0.647 local terms energy: -132.969672 where: bonds (distance) C4'-P energy: -29.771 bonds (distance) P-C4' energy: -31.493 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -19.736 tors. eta vs tors. theta energy: -20.082 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: 1, replica: 4 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -573.041013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.041013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.222049 (E_RNA) where: Base-Base interactions energy: -389.889 where: short stacking energy: -168.948 Base-Backbone interact. energy: -0.163 local terms energy: -183.169982 where: bonds (distance) C4'-P energy: -33.208 bonds (distance) P-C4' energy: -32.362 flat angles C4'-P-C4' energy: -34.646 flat angles P-C4'-P energy: -26.779 tors. eta vs tors. theta energy: -56.174 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: 6 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -575.612160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.612160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.635268 (E_RNA) where: Base-Base interactions energy: -387.237 where: short stacking energy: -178.850 Base-Backbone interact. energy: -0.640 local terms energy: -187.758640 where: bonds (distance) C4'-P energy: -34.462 bonds (distance) P-C4' energy: -37.546 flat angles C4'-P-C4' energy: -36.508 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -54.132 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -552.623502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.623502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.694181 (E_RNA) where: Base-Base interactions energy: -374.102 where: short stacking energy: -168.022 Base-Backbone interact. energy: -0.072 local terms energy: -178.520105 where: bonds (distance) C4'-P energy: -35.555 bonds (distance) P-C4' energy: -29.542 flat angles C4'-P-C4' energy: -40.239 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -48.744 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -505.723147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.723147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.758181 (E_RNA) where: Base-Base interactions energy: -341.526 where: short stacking energy: -133.135 Base-Backbone interact. energy: 1.578 local terms energy: -165.809888 where: bonds (distance) C4'-P energy: -30.673 bonds (distance) P-C4' energy: -30.895 flat angles C4'-P-C4' energy: -39.194 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -41.362 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -488.076597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.076597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.322694 (E_RNA) where: Base-Base interactions energy: -330.829 where: short stacking energy: -132.872 Base-Backbone interact. energy: 0.623 local terms energy: -158.117450 where: bonds (distance) C4'-P energy: -31.727 bonds (distance) P-C4' energy: -37.161 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -17.548 tors. eta vs tors. theta energy: -39.821 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -394.018415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.018415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.115507 (E_RNA) where: Base-Base interactions energy: -239.044 where: short stacking energy: -126.393 Base-Backbone interact. energy: -0.212 local terms energy: -154.859283 where: bonds (distance) C4'-P energy: -32.632 bonds (distance) P-C4' energy: -35.166 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -34.174 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -376.499324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.499324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.593637 (E_RNA) where: Base-Base interactions energy: -222.458 where: short stacking energy: -99.216 Base-Backbone interact. energy: -0.887 local terms energy: -153.248584 where: bonds (distance) C4'-P energy: -29.597 bonds (distance) P-C4' energy: -31.053 flat angles C4'-P-C4' energy: -38.845 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -28.302 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: 8, replica: 7 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -344.986622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.986622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.474902 (E_RNA) where: Base-Base interactions energy: -217.615 where: short stacking energy: -99.388 Base-Backbone interact. energy: -0.497 local terms energy: -127.363166 where: bonds (distance) C4'-P energy: -33.533 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -12.622 tors. eta vs tors. theta energy: -24.419 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: 9, replica: 2 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -338.700805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.700805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.930472 (E_RNA) where: Base-Base interactions energy: -216.228 where: short stacking energy: -91.243 Base-Backbone interact. energy: -1.011 local terms energy: -121.691793 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -27.000 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -14.281 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: 10, replica: 1 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -328.643967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.643967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.643967 (E_RNA) where: Base-Base interactions energy: -208.916 where: short stacking energy: -86.854 Base-Backbone interact. energy: -1.432 local terms energy: -118.296217 where: bonds (distance) C4'-P energy: -30.673 bonds (distance) P-C4' energy: -31.284 flat angles C4'-P-C4' energy: -33.941 flat angles P-C4'-P energy: -10.652 tors. eta vs tors. theta energy: -11.746 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: 1, replica: 4 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -567.231245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.231245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.496719 (E_RNA) where: Base-Base interactions energy: -388.730 where: short stacking energy: -166.162 Base-Backbone interact. energy: -0.020 local terms energy: -178.746770 where: bonds (distance) C4'-P energy: -32.396 bonds (distance) P-C4' energy: -35.322 flat angles C4'-P-C4' energy: -36.633 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -49.343 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -549.396350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.396350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.558312 (E_RNA) where: Base-Base interactions energy: -376.082 where: short stacking energy: -179.292 Base-Backbone interact. energy: -0.096 local terms energy: -173.380895 where: bonds (distance) C4'-P energy: -32.723 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -25.394 tors. eta vs tors. theta energy: -53.122 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -540.349327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.349327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.468283 (E_RNA) where: Base-Base interactions energy: -363.463 where: short stacking energy: -147.903 Base-Backbone interact. energy: -0.356 local terms energy: -176.649848 where: bonds (distance) C4'-P energy: -35.832 bonds (distance) P-C4' energy: -34.011 flat angles C4'-P-C4' energy: -39.093 flat angles P-C4'-P energy: -25.758 tors. eta vs tors. theta energy: -41.956 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -532.470463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.470463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.762220 (E_RNA) where: Base-Base interactions energy: -359.395 where: short stacking energy: -162.781 Base-Backbone interact. energy: 0.498 local terms energy: -173.865715 where: bonds (distance) C4'-P energy: -30.164 bonds (distance) P-C4' energy: -35.385 flat angles C4'-P-C4' energy: -36.840 flat angles P-C4'-P energy: -26.767 tors. eta vs tors. theta energy: -44.710 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: 9 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -508.681371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.681371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.014732 (E_RNA) where: Base-Base interactions energy: -351.722 where: short stacking energy: -149.669 Base-Backbone interact. energy: 1.856 local terms energy: -159.148347 where: bonds (distance) C4'-P energy: -30.390 bonds (distance) P-C4' energy: -30.506 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -43.133 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: 458 Temperature: 1.150000 Total energy: -383.881903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.881903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.168123 (E_RNA) where: Base-Base interactions energy: -236.926 where: short stacking energy: -115.913 Base-Backbone interact. energy: -1.058 local terms energy: -146.184543 where: bonds (distance) C4'-P energy: -31.068 bonds (distance) P-C4' energy: -33.543 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -30.516 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: 458 Temperature: 1.200000 Total energy: -367.179642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.179642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.491852 (E_RNA) where: Base-Base interactions energy: -235.794 where: short stacking energy: -111.521 Base-Backbone interact. energy: -0.892 local terms energy: -130.805617 where: bonds (distance) C4'-P energy: -30.292 bonds (distance) P-C4' energy: -31.932 flat angles C4'-P-C4' energy: -27.856 flat angles P-C4'-P energy: -12.623 tors. eta vs tors. theta energy: -28.102 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -354.658105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.658105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.685703 (E_RNA) where: Base-Base interactions energy: -216.010 where: short stacking energy: -101.581 Base-Backbone interact. energy: -0.182 local terms energy: -138.493792 where: bonds (distance) C4'-P energy: -33.739 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -22.488 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -332.491817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.491817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.039949 (E_RNA) where: Base-Base interactions energy: -204.996 where: short stacking energy: -96.278 Base-Backbone interact. energy: 2.832 local terms energy: -130.875826 where: bonds (distance) C4'-P energy: -28.741 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -24.407 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -24.247 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: 10, replica: 2 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -330.846369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.846369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.194004 (E_RNA) where: Base-Base interactions energy: -205.953 where: short stacking energy: -98.638 Base-Backbone interact. energy: -0.370 local terms energy: -124.871148 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -32.219 flat angles C4'-P-C4' energy: -25.209 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -20.663 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: 1, replica: 4 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -562.626973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.626973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.638368 (E_RNA) where: Base-Base interactions energy: -377.738 where: short stacking energy: -158.611 Base-Backbone interact. energy: -0.076 local terms energy: -184.824362 where: bonds (distance) C4'-P energy: -34.077 bonds (distance) P-C4' energy: -38.907 flat angles C4'-P-C4' energy: -36.923 flat angles P-C4'-P energy: -27.682 tors. eta vs tors. theta energy: -47.236 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -540.208686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.208686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.507828 (E_RNA) where: Base-Base interactions energy: -366.620 where: short stacking energy: -161.378 Base-Backbone interact. energy: 0.709 local terms energy: -174.596464 where: bonds (distance) C4'-P energy: -34.951 bonds (distance) P-C4' energy: -35.505 flat angles C4'-P-C4' energy: -36.217 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -46.300 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: 5 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -539.201574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.201574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.415048 (E_RNA) where: Base-Base interactions energy: -368.649 where: short stacking energy: -165.981 Base-Backbone interact. energy: -0.005 local terms energy: -170.761490 where: bonds (distance) C4'-P energy: -24.701 bonds (distance) P-C4' energy: -33.722 flat angles C4'-P-C4' energy: -36.744 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -51.657 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -509.090072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.090072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.468787 (E_RNA) where: Base-Base interactions energy: -347.282 where: short stacking energy: -144.535 Base-Backbone interact. energy: -0.152 local terms energy: -162.034719 where: bonds (distance) C4'-P energy: -29.668 bonds (distance) P-C4' energy: -31.853 flat angles C4'-P-C4' energy: -37.798 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -37.536 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -508.352143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.352143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.352143 (E_RNA) where: Base-Base interactions energy: -355.652 where: short stacking energy: -155.422 Base-Backbone interact. energy: -0.086 local terms energy: -152.614573 where: bonds (distance) C4'-P energy: -24.932 bonds (distance) P-C4' energy: -31.185 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -41.100 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -381.410101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.410101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.617620 (E_RNA) where: Base-Base interactions energy: -261.473 where: short stacking energy: -116.444 Base-Backbone interact. energy: -0.175 local terms energy: -119.969449 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -22.048 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -25.012 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -358.533986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.533986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.648856 (E_RNA) where: Base-Base interactions energy: -234.599 where: short stacking energy: -115.395 Base-Backbone interact. energy: -1.286 local terms energy: -122.763981 where: bonds (distance) C4'-P energy: -20.626 bonds (distance) P-C4' energy: -30.271 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: -24.602 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -325.149372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.149372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.313478 (E_RNA) where: Base-Base interactions energy: -200.165 where: short stacking energy: -92.754 Base-Backbone interact. energy: -0.072 local terms energy: -125.076858 where: bonds (distance) C4'-P energy: -29.350 bonds (distance) P-C4' energy: -21.663 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -19.658 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: 9, replica: 8 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -363.659311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.659311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.750821 (E_RNA) where: Base-Base interactions energy: -225.210 where: short stacking energy: -110.190 Base-Backbone interact. energy: -0.441 local terms energy: -138.100276 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -26.488 flat angles C4'-P-C4' energy: -33.695 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -27.186 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: 10, replica: 2 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -325.051125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.051125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.301914 (E_RNA) where: Base-Base interactions energy: -203.513 where: short stacking energy: -97.363 Base-Backbone interact. energy: 0.789 local terms energy: -122.578162 where: bonds (distance) C4'-P energy: -18.550 bonds (distance) P-C4' energy: -35.414 flat angles C4'-P-C4' energy: -25.637 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -21.774 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: 1, replica: 6 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -582.985245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.985245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.097049 (E_RNA) where: Base-Base interactions energy: -396.025 where: short stacking energy: -192.987 Base-Backbone interact. energy: -0.062 local terms energy: -187.009562 where: bonds (distance) C4'-P energy: -37.601 bonds (distance) P-C4' energy: -30.884 flat angles C4'-P-C4' energy: -37.365 flat angles P-C4'-P energy: -25.983 tors. eta vs tors. theta energy: -55.176 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: 4 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -560.973092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.973092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.009238 (E_RNA) where: Base-Base interactions energy: -387.491 where: short stacking energy: -178.203 Base-Backbone interact. energy: -0.136 local terms energy: -173.382262 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -37.263 flat angles C4'-P-C4' energy: -36.991 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -54.635 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -527.326962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.326962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.578162 (E_RNA) where: Base-Base interactions energy: -359.156 where: short stacking energy: -159.820 Base-Backbone interact. energy: -0.319 local terms energy: -168.102912 where: bonds (distance) C4'-P energy: -30.236 bonds (distance) P-C4' energy: -37.251 flat angles C4'-P-C4' energy: -39.251 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -42.611 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: 3 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -525.113155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.113155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.332476 (E_RNA) where: Base-Base interactions energy: -353.137 where: short stacking energy: -161.758 Base-Backbone interact. energy: -0.759 local terms energy: -171.436624 where: bonds (distance) C4'-P energy: -26.925 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -36.895 flat angles P-C4'-P energy: -29.685 tors. eta vs tors. theta energy: -46.983 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -501.758762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.758762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.906425 (E_RNA) where: Base-Base interactions energy: -339.105 where: short stacking energy: -158.414 Base-Backbone interact. energy: -0.255 local terms energy: -162.547006 where: bonds (distance) C4'-P energy: -37.281 bonds (distance) P-C4' energy: -20.450 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -49.666 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: 6, replica: 7 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -375.996991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.996991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.348030 (E_RNA) where: Base-Base interactions energy: -219.051 where: short stacking energy: -114.559 Base-Backbone interact. energy: -0.568 local terms energy: -156.729148 where: bonds (distance) C4'-P energy: -34.430 bonds (distance) P-C4' energy: -37.829 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -32.749 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -365.159595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.159595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.395452 (E_RNA) where: Base-Base interactions energy: -226.954 where: short stacking energy: -98.668 Base-Backbone interact. energy: -0.608 local terms energy: -137.833237 where: bonds (distance) C4'-P energy: -32.384 bonds (distance) P-C4' energy: -36.159 flat angles C4'-P-C4' energy: -24.214 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -24.838 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: 1 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -348.102563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.102563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.359144 (E_RNA) where: Base-Base interactions energy: -215.903 where: short stacking energy: -98.870 Base-Backbone interact. energy: -0.677 local terms energy: -131.779137 where: bonds (distance) C4'-P energy: -26.614 bonds (distance) P-C4' energy: -33.301 flat angles C4'-P-C4' energy: -21.830 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -27.026 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: 9, replica: 8 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -335.231921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.231921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.696255 (E_RNA) where: Base-Base interactions energy: -202.045 where: short stacking energy: -92.191 Base-Backbone interact. energy: -1.245 local terms energy: -132.406374 where: bonds (distance) C4'-P energy: -30.579 bonds (distance) P-C4' energy: -33.791 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -17.322 tors. eta vs tors. theta energy: -22.342 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: 10, replica: 2 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -327.003855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.003855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.116413 (E_RNA) where: Base-Base interactions energy: -209.452 where: short stacking energy: -90.516 Base-Backbone interact. energy: -2.184 local terms energy: -115.480261 where: bonds (distance) C4'-P energy: -22.547 bonds (distance) P-C4' energy: -29.962 flat angles C4'-P-C4' energy: -26.304 flat angles P-C4'-P energy: -18.711 tors. eta vs tors. theta energy: -17.956 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: 1, replica: 6 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -568.173858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.173858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.203520 (E_RNA) where: Base-Base interactions energy: -378.443 where: short stacking energy: -179.492 Base-Backbone interact. energy: -0.348 local terms energy: -189.412309 where: bonds (distance) C4'-P energy: -36.907 bonds (distance) P-C4' energy: -32.270 flat angles C4'-P-C4' energy: -37.802 flat angles P-C4'-P energy: -28.495 tors. eta vs tors. theta energy: -53.937 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: 4 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -555.653494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.653494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.981671 (E_RNA) where: Base-Base interactions energy: -378.364 where: short stacking energy: -173.021 Base-Backbone interact. energy: -0.757 local terms energy: -176.861401 where: bonds (distance) C4'-P energy: -34.494 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -38.455 flat angles P-C4'-P energy: -27.130 tors. eta vs tors. theta energy: -50.853 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -531.813863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.813863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.836964 (E_RNA) where: Base-Base interactions energy: -364.201 where: short stacking energy: -158.418 Base-Backbone interact. energy: -0.150 local terms energy: -167.486306 where: bonds (distance) C4'-P energy: -34.925 bonds (distance) P-C4' energy: -31.620 flat angles C4'-P-C4' energy: -37.205 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -43.558 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -533.739120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.739120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.877516 (E_RNA) where: Base-Base interactions energy: -356.407 where: short stacking energy: -168.377 Base-Backbone interact. energy: -0.517 local terms energy: -176.953403 where: bonds (distance) C4'-P energy: -30.069 bonds (distance) P-C4' energy: -39.142 flat angles C4'-P-C4' energy: -34.683 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -51.683 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -492.360547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.360547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.558826 (E_RNA) where: Base-Base interactions energy: -326.555 where: short stacking energy: -141.148 Base-Backbone interact. energy: 0.143 local terms energy: -166.147222 where: bonds (distance) C4'-P energy: -30.565 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -38.832 flat angles P-C4'-P energy: -29.337 tors. eta vs tors. theta energy: -39.188 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -374.564442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.564442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.848374 (E_RNA) where: Base-Base interactions energy: -233.617 where: short stacking energy: -113.775 Base-Backbone interact. energy: -0.520 local terms energy: -140.711975 where: bonds (distance) C4'-P energy: -29.832 bonds (distance) P-C4' energy: -31.864 flat angles C4'-P-C4' energy: -35.652 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -25.642 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -362.783617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.783617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.837877 (E_RNA) where: Base-Base interactions energy: -221.571 where: short stacking energy: -98.396 Base-Backbone interact. energy: -1.315 local terms energy: -139.951504 where: bonds (distance) C4'-P energy: -36.887 bonds (distance) P-C4' energy: -31.979 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -21.452 Dist. restrs. and SS energy: 0.054 (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: 8 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -360.399928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.399928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.268288 (E_RNA) where: Base-Base interactions energy: -222.706 where: short stacking energy: -111.402 Base-Backbone interact. energy: -0.680 local terms energy: -137.881951 where: bonds (distance) C4'-P energy: -25.144 bonds (distance) P-C4' energy: -25.908 flat angles C4'-P-C4' energy: -26.412 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: -35.469 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -341.743704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.743704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.454693 (E_RNA) where: Base-Base interactions energy: -214.542 where: short stacking energy: -103.565 Base-Backbone interact. energy: -0.381 local terms energy: -127.531717 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -21.937 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: 10, replica: 2 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -322.491030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.491030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.930435 (E_RNA) where: Base-Base interactions energy: -210.837 where: short stacking energy: -99.153 Base-Backbone interact. energy: -0.107 local terms energy: -111.985877 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -33.323 flat angles P-C4'-P energy: -11.301 tors. eta vs tors. theta energy: -15.600 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: 1, replica: 4 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -559.595613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.595613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.745540 (E_RNA) where: Base-Base interactions energy: -383.625 where: short stacking energy: -170.697 Base-Backbone interact. energy: -0.262 local terms energy: -175.858882 where: bonds (distance) C4'-P energy: -29.271 bonds (distance) P-C4' energy: -38.508 flat angles C4'-P-C4' energy: -35.019 flat angles P-C4'-P energy: -26.528 tors. eta vs tors. theta energy: -46.532 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: 6 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -558.169923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.169923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.259757 (E_RNA) where: Base-Base interactions energy: -377.760 where: short stacking energy: -182.073 Base-Backbone interact. energy: 1.714 local terms energy: -182.213797 where: bonds (distance) C4'-P energy: -28.625 bonds (distance) P-C4' energy: -33.079 flat angles C4'-P-C4' energy: -38.855 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -56.901 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: 9 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -545.865763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.865763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.269942 (E_RNA) where: Base-Base interactions energy: -377.331 where: short stacking energy: -158.972 Base-Backbone interact. energy: -0.133 local terms energy: -168.805984 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -38.276 flat angles C4'-P-C4' energy: -36.559 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -44.302 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: 5 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -513.511782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.511782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.614098 (E_RNA) where: Base-Base interactions energy: -346.103 where: short stacking energy: -148.210 Base-Backbone interact. energy: 0.395 local terms energy: -167.905928 where: bonds (distance) C4'-P energy: -32.595 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -39.608 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -43.230 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -515.136773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.136773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.181876 (E_RNA) where: Base-Base interactions energy: -350.787 where: short stacking energy: -147.128 Base-Backbone interact. energy: -0.409 local terms energy: -163.985513 where: bonds (distance) C4'-P energy: -33.162 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -33.086 flat angles P-C4'-P energy: -30.789 tors. eta vs tors. theta energy: -44.612 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: 6, replica: 7 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -364.482102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.482102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.995487 (E_RNA) where: Base-Base interactions energy: -216.831 where: short stacking energy: -111.481 Base-Backbone interact. energy: -0.584 local terms energy: -147.580271 where: bonds (distance) C4'-P energy: -27.968 bonds (distance) P-C4' energy: -36.982 flat angles C4'-P-C4' energy: -33.703 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -26.551 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -377.281985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.281985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.324100 (E_RNA) where: Base-Base interactions energy: -231.350 where: short stacking energy: -116.710 Base-Backbone interact. energy: 0.934 local terms energy: -146.907554 where: bonds (distance) C4'-P energy: -31.850 bonds (distance) P-C4' energy: -29.648 flat angles C4'-P-C4' energy: -38.000 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -26.059 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -356.357053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.357053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.682534 (E_RNA) where: Base-Base interactions energy: -220.069 where: short stacking energy: -101.719 Base-Backbone interact. energy: -0.392 local terms energy: -136.221213 where: bonds (distance) C4'-P energy: -19.485 bonds (distance) P-C4' energy: -33.886 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -27.905 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: 9, replica: 1 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -331.652896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.652896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.780701 (E_RNA) where: Base-Base interactions energy: -205.198 where: short stacking energy: -86.834 Base-Backbone interact. energy: -0.523 local terms energy: -126.059528 where: bonds (distance) C4'-P energy: -28.769 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -18.448 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: 10, replica: 2 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -325.413996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.413996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.580231 (E_RNA) where: Base-Base interactions energy: -210.033 where: short stacking energy: -87.614 Base-Backbone interact. energy: -0.419 local terms energy: -115.127908 where: bonds (distance) C4'-P energy: -27.996 bonds (distance) P-C4' energy: -30.541 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -13.293 tors. eta vs tors. theta energy: -13.023 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: 1, replica: 4 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -564.921640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.921640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.040372 (E_RNA) where: Base-Base interactions energy: -381.120 where: short stacking energy: -164.658 Base-Backbone interact. energy: -0.317 local terms energy: -183.603867 where: bonds (distance) C4'-P energy: -36.357 bonds (distance) P-C4' energy: -35.550 flat angles C4'-P-C4' energy: -34.327 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -51.835 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -550.099584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.099584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.395828 (E_RNA) where: Base-Base interactions energy: -374.705 where: short stacking energy: -164.587 Base-Backbone interact. energy: -0.186 local terms energy: -175.504520 where: bonds (distance) C4'-P energy: -31.384 bonds (distance) P-C4' energy: -32.397 flat angles C4'-P-C4' energy: -39.213 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -49.903 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: 6 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -531.520022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.520022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.520700 (E_RNA) where: Base-Base interactions energy: -356.426 where: short stacking energy: -161.954 Base-Backbone interact. energy: -0.120 local terms energy: -174.975317 where: bonds (distance) C4'-P energy: -31.916 bonds (distance) P-C4' energy: -34.960 flat angles C4'-P-C4' energy: -37.413 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -47.357 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -519.360127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.360127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.665706 (E_RNA) where: Base-Base interactions energy: -352.369 where: short stacking energy: -162.488 Base-Backbone interact. energy: -0.155 local terms energy: -167.141969 where: bonds (distance) C4'-P energy: -31.034 bonds (distance) P-C4' energy: -32.428 flat angles C4'-P-C4' energy: -35.910 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -45.214 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -498.251463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.251463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.392965 (E_RNA) where: Base-Base interactions energy: -337.702 where: short stacking energy: -142.035 Base-Backbone interact. energy: -0.123 local terms energy: -160.568423 where: bonds (distance) C4'-P energy: -35.224 bonds (distance) P-C4' energy: -36.040 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -14.919 tors. eta vs tors. theta energy: -45.462 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: 10 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -406.780517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.780517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.305009 (E_RNA) where: Base-Base interactions energy: -261.008 where: short stacking energy: -127.033 Base-Backbone interact. energy: 0.723 local terms energy: -147.019903 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -30.970 flat angles C4'-P-C4' energy: -36.442 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -33.622 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -360.994857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.994857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.036971 (E_RNA) where: Base-Base interactions energy: -234.170 where: short stacking energy: -108.881 Base-Backbone interact. energy: -0.255 local terms energy: -126.611431 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -28.756 flat angles C4'-P-C4' energy: -20.911 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -29.315 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -347.534669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.534669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.686792 (E_RNA) where: Base-Base interactions energy: -224.317 where: short stacking energy: -112.768 Base-Backbone interact. energy: 1.465 local terms energy: -124.835495 where: bonds (distance) C4'-P energy: -29.941 bonds (distance) P-C4' energy: -28.696 flat angles C4'-P-C4' energy: -24.392 flat angles P-C4'-P energy: -15.542 tors. eta vs tors. theta energy: -26.265 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: 9, replica: 8 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -349.933318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.933318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.380041 (E_RNA) where: Base-Base interactions energy: -215.016 where: short stacking energy: -99.040 Base-Backbone interact. energy: -0.103 local terms energy: -135.260857 where: bonds (distance) C4'-P energy: -38.002 bonds (distance) P-C4' energy: -22.948 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -22.685 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: 10, replica: 2 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -324.755145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.755145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.783753 (E_RNA) where: Base-Base interactions energy: -200.569 where: short stacking energy: -91.057 Base-Backbone interact. energy: -0.611 local terms energy: -124.603965 where: bonds (distance) C4'-P energy: -31.405 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -27.026 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -16.491 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: 4 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -570.001016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.001016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.243763 (E_RNA) where: Base-Base interactions energy: -385.622 where: short stacking energy: -176.581 Base-Backbone interact. energy: -0.131 local terms energy: -184.490311 where: bonds (distance) C4'-P energy: -38.200 bonds (distance) P-C4' energy: -33.420 flat angles C4'-P-C4' energy: -35.791 flat angles P-C4'-P energy: -26.332 tors. eta vs tors. theta energy: -50.748 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -553.133516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.133516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.498718 (E_RNA) where: Base-Base interactions energy: -372.761 where: short stacking energy: -174.377 Base-Backbone interact. energy: -0.749 local terms energy: -179.988863 where: bonds (distance) C4'-P energy: -37.904 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -39.902 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -56.995 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: 3 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -524.280482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.280482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.493313 (E_RNA) where: Base-Base interactions energy: -358.668 where: short stacking energy: -164.702 Base-Backbone interact. energy: -0.104 local terms energy: -165.721446 where: bonds (distance) C4'-P energy: -32.038 bonds (distance) P-C4' energy: -36.120 flat angles C4'-P-C4' energy: -35.765 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -37.199 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -509.840093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.840093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.269768 (E_RNA) where: Base-Base interactions energy: -353.689 where: short stacking energy: -164.141 Base-Backbone interact. energy: -0.070 local terms energy: -156.511664 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -37.683 flat angles P-C4'-P energy: -11.006 tors. eta vs tors. theta energy: -53.120 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -487.281045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.281045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.373301 (E_RNA) where: Base-Base interactions energy: -339.394 where: short stacking energy: -144.704 Base-Backbone interact. energy: -0.939 local terms energy: -147.040710 where: bonds (distance) C4'-P energy: -29.783 bonds (distance) P-C4' energy: -28.523 flat angles C4'-P-C4' energy: -25.718 flat angles P-C4'-P energy: -16.850 tors. eta vs tors. theta energy: -46.167 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: 6, replica: 10 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -396.657957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.657957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.892557 (E_RNA) where: Base-Base interactions energy: -244.079 where: short stacking energy: -132.091 Base-Backbone interact. energy: -0.801 local terms energy: -152.011949 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -31.847 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -40.120 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -360.982508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.982508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.032970 (E_RNA) where: Base-Base interactions energy: -220.316 where: short stacking energy: -93.834 Base-Backbone interact. energy: -1.725 local terms energy: -138.991916 where: bonds (distance) C4'-P energy: -32.826 bonds (distance) P-C4' energy: -34.767 flat angles C4'-P-C4' energy: -33.802 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -15.507 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: 8, replica: 7 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -349.265536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.265536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.477728 (E_RNA) where: Base-Base interactions energy: -205.995 where: short stacking energy: -86.717 Base-Backbone interact. energy: 0.079 local terms energy: -143.561331 where: bonds (distance) C4'-P energy: -37.270 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -25.544 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: 9, replica: 8 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -360.924614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.924614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.943402 (E_RNA) where: Base-Base interactions energy: -218.602 where: short stacking energy: -102.730 Base-Backbone interact. energy: -0.154 local terms energy: -142.188056 where: bonds (distance) C4'-P energy: -32.995 bonds (distance) P-C4' energy: -29.684 flat angles C4'-P-C4' energy: -34.893 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -18.656 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -326.090077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.090077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.202715 (E_RNA) where: Base-Base interactions energy: -211.871 where: short stacking energy: -86.485 Base-Backbone interact. energy: -0.423 local terms energy: -113.908504 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -16.678 tors. eta vs tors. theta energy: -20.273 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: 1, replica: 4 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -576.008775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.008775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.139864 (E_RNA) where: Base-Base interactions energy: -395.225 where: short stacking energy: -177.865 Base-Backbone interact. energy: -0.027 local terms energy: -180.887767 where: bonds (distance) C4'-P energy: -36.721 bonds (distance) P-C4' energy: -32.059 flat angles C4'-P-C4' energy: -33.716 flat angles P-C4'-P energy: -26.322 tors. eta vs tors. theta energy: -52.069 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -542.922047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.922047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.941149 (E_RNA) where: Base-Base interactions energy: -368.277 where: short stacking energy: -164.878 Base-Backbone interact. energy: -0.251 local terms energy: -174.413463 where: bonds (distance) C4'-P energy: -32.259 bonds (distance) P-C4' energy: -32.761 flat angles C4'-P-C4' energy: -34.339 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -50.551 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -540.407452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.407452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.416228 (E_RNA) where: Base-Base interactions energy: -364.399 where: short stacking energy: -165.795 Base-Backbone interact. energy: -0.292 local terms energy: -175.725215 where: bonds (distance) C4'-P energy: -31.547 bonds (distance) P-C4' energy: -36.262 flat angles C4'-P-C4' energy: -38.830 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -49.024 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -515.049001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.049001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.570475 (E_RNA) where: Base-Base interactions energy: -348.955 where: short stacking energy: -142.259 Base-Backbone interact. energy: -0.714 local terms energy: -165.901492 where: bonds (distance) C4'-P energy: -27.776 bonds (distance) P-C4' energy: -37.383 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -43.947 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -505.981123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.981123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.204434 (E_RNA) where: Base-Base interactions energy: -344.532 where: short stacking energy: -148.909 Base-Backbone interact. energy: -0.153 local terms energy: -161.519396 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -36.242 flat angles P-C4'-P energy: -26.011 tors. eta vs tors. theta energy: -44.776 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -363.063503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.063503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.739065 (E_RNA) where: Base-Base interactions energy: -225.989 where: short stacking energy: -104.758 Base-Backbone interact. energy: -0.207 local terms energy: -137.543400 where: bonds (distance) C4'-P energy: -31.333 bonds (distance) P-C4' energy: -31.164 flat angles C4'-P-C4' energy: -39.411 flat angles P-C4'-P energy: -13.668 tors. eta vs tors. theta energy: -21.967 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -375.272534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.272534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.565635 (E_RNA) where: Base-Base interactions energy: -229.082 where: short stacking energy: -111.499 Base-Backbone interact. energy: 0.456 local terms energy: -146.940382 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -34.010 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: -30.510 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: 8, replica: 8 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -348.546643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.546643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.289469 (E_RNA) where: Base-Base interactions energy: -214.284 where: short stacking energy: -97.238 Base-Backbone interact. energy: -1.378 local terms energy: -133.627565 where: bonds (distance) C4'-P energy: -26.987 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -33.690 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -28.212 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -348.462699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.462699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.542612 (E_RNA) where: Base-Base interactions energy: -229.780 where: short stacking energy: -91.013 Base-Backbone interact. energy: -0.474 local terms energy: -118.288863 where: bonds (distance) C4'-P energy: -23.235 bonds (distance) P-C4' energy: -31.973 flat angles C4'-P-C4' energy: -24.640 flat angles P-C4'-P energy: -14.130 tors. eta vs tors. theta energy: -24.310 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: 10, replica: 2 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -343.777795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.777795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.816835 (E_RNA) where: Base-Base interactions energy: -218.743 where: short stacking energy: -99.154 Base-Backbone interact. energy: -0.665 local terms energy: -124.409437 where: bonds (distance) C4'-P energy: -27.681 bonds (distance) P-C4' energy: -32.620 flat angles C4'-P-C4' energy: -25.255 flat angles P-C4'-P energy: -18.715 tors. eta vs tors. theta energy: -20.139 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: 1, replica: 3 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -573.988049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.988049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.111350 (E_RNA) where: Base-Base interactions energy: -394.019 where: short stacking energy: -178.810 Base-Backbone interact. energy: -0.057 local terms energy: -180.035615 where: bonds (distance) C4'-P energy: -30.333 bonds (distance) P-C4' energy: -37.456 flat angles C4'-P-C4' energy: -39.117 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -49.016 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: 4 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -565.692841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.692841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.989167 (E_RNA) where: Base-Base interactions energy: -387.310 where: short stacking energy: -178.854 Base-Backbone interact. energy: -0.101 local terms energy: -178.577734 where: bonds (distance) C4'-P energy: -35.167 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -38.507 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -52.736 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -540.872109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.872109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.974252 (E_RNA) where: Base-Base interactions energy: -364.421 where: short stacking energy: -155.704 Base-Backbone interact. energy: -0.070 local terms energy: -176.482902 where: bonds (distance) C4'-P energy: -37.342 bonds (distance) P-C4' energy: -35.318 flat angles C4'-P-C4' energy: -40.724 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -46.001 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: 9 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -522.127744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.127744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.202716 (E_RNA) where: Base-Base interactions energy: -359.204 where: short stacking energy: -157.893 Base-Backbone interact. energy: -0.105 local terms energy: -162.893084 where: bonds (distance) C4'-P energy: -28.633 bonds (distance) P-C4' energy: -34.191 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -48.983 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -508.795465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.795465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.932624 (E_RNA) where: Base-Base interactions energy: -332.557 where: short stacking energy: -151.170 Base-Backbone interact. energy: -0.102 local terms energy: -176.273648 where: bonds (distance) C4'-P energy: -30.240 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -36.728 flat angles P-C4'-P energy: -33.060 tors. eta vs tors. theta energy: -48.178 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -376.924798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.924798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.225291 (E_RNA) where: Base-Base interactions energy: -239.177 where: short stacking energy: -119.877 Base-Backbone interact. energy: -0.528 local terms energy: -137.520411 where: bonds (distance) C4'-P energy: -29.295 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -35.817 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -26.707 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -348.997264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.997264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.181581 (E_RNA) where: Base-Base interactions energy: -226.604 where: short stacking energy: -114.608 Base-Backbone interact. energy: -0.232 local terms energy: -122.345496 where: bonds (distance) C4'-P energy: -14.818 bonds (distance) P-C4' energy: -30.796 flat angles C4'-P-C4' energy: -35.897 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -20.864 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: 10 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -344.603866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.603866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.063975 (E_RNA) where: Base-Base interactions energy: -213.993 where: short stacking energy: -104.315 Base-Backbone interact. energy: -0.226 local terms energy: -130.844446 where: bonds (distance) C4'-P energy: -22.585 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -26.214 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -337.539233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.539233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.908672 (E_RNA) where: Base-Base interactions energy: -217.659 where: short stacking energy: -99.285 Base-Backbone interact. energy: -0.518 local terms energy: -119.730954 where: bonds (distance) C4'-P energy: -22.253 bonds (distance) P-C4' energy: -37.016 flat angles C4'-P-C4' energy: -27.711 flat angles P-C4'-P energy: -16.174 tors. eta vs tors. theta energy: -16.577 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: 10, replica: 7 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -331.650793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.650793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.679619 (E_RNA) where: Base-Base interactions energy: -211.514 where: short stacking energy: -92.130 Base-Backbone interact. energy: 0.243 local terms energy: -120.409174 where: bonds (distance) C4'-P energy: -25.561 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -27.140 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: -18.999 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: 1, replica: 3 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -569.534001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.534001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.725031 (E_RNA) where: Base-Base interactions energy: -383.943 where: short stacking energy: -174.698 Base-Backbone interact. energy: -0.289 local terms energy: -185.492707 where: bonds (distance) C4'-P energy: -32.541 bonds (distance) P-C4' energy: -38.886 flat angles C4'-P-C4' energy: -38.944 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -52.993 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -562.934637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.934637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.138019 (E_RNA) where: Base-Base interactions energy: -383.317 where: short stacking energy: -170.206 Base-Backbone interact. energy: 0.075 local terms energy: -179.895508 where: bonds (distance) C4'-P energy: -33.338 bonds (distance) P-C4' energy: -36.862 flat angles C4'-P-C4' energy: -39.132 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -50.343 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -528.266054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.266054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.866749 (E_RNA) where: Base-Base interactions energy: -354.120 where: short stacking energy: -154.482 Base-Backbone interact. energy: -0.282 local terms energy: -174.464920 where: bonds (distance) C4'-P energy: -32.561 bonds (distance) P-C4' energy: -35.295 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -31.735 tors. eta vs tors. theta energy: -42.189 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -526.399082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.399082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.687544 (E_RNA) where: Base-Base interactions energy: -358.911 where: short stacking energy: -151.102 Base-Backbone interact. energy: -1.710 local terms energy: -166.066711 where: bonds (distance) C4'-P energy: -31.851 bonds (distance) P-C4' energy: -32.938 flat angles C4'-P-C4' energy: -38.328 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -43.679 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: 9 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -513.629566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.629566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.045263 (E_RNA) where: Base-Base interactions energy: -344.377 where: short stacking energy: -151.566 Base-Backbone interact. energy: -0.466 local terms energy: -169.201723 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -33.350 flat angles C4'-P-C4' energy: -35.251 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: -47.358 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -365.927937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.927937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.706398 (E_RNA) where: Base-Base interactions energy: -222.794 where: short stacking energy: -97.839 Base-Backbone interact. energy: -0.538 local terms energy: -143.374344 where: bonds (distance) C4'-P energy: -38.000 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -17.899 tors. eta vs tors. theta energy: -26.881 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: 8 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -352.108689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.108689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.162846 (E_RNA) where: Base-Base interactions energy: -216.204 where: short stacking energy: -105.369 Base-Backbone interact. energy: 0.839 local terms energy: -136.798105 where: bonds (distance) C4'-P energy: -25.355 bonds (distance) P-C4' energy: -36.947 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -18.677 Dist. restrs. and SS energy: 0.054 (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: 10 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -345.681772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.681772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.837059 (E_RNA) where: Base-Base interactions energy: -226.408 where: short stacking energy: -109.064 Base-Backbone interact. energy: -0.071 local terms energy: -119.358091 where: bonds (distance) C4'-P energy: -32.823 bonds (distance) P-C4' energy: -21.594 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -13.360 tors. eta vs tors. theta energy: -22.103 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: 9, replica: 2 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -352.274774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.274774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.610908 (E_RNA) where: Base-Base interactions energy: -220.230 where: short stacking energy: -110.055 Base-Backbone interact. energy: 0.224 local terms energy: -132.605114 where: bonds (distance) C4'-P energy: -34.503 bonds (distance) P-C4' energy: -19.646 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -27.200 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: 10, replica: 7 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -329.346335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.346335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.399679 (E_RNA) where: Base-Base interactions energy: -211.103 where: short stacking energy: -94.987 Base-Backbone interact. energy: 1.166 local terms energy: -119.462659 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -27.471 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -15.292 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -563.528971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.528971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.572098 (E_RNA) where: Base-Base interactions energy: -370.399 where: short stacking energy: -179.217 Base-Backbone interact. energy: -0.127 local terms energy: -193.046298 where: bonds (distance) C4'-P energy: -40.187 bonds (distance) P-C4' energy: -32.681 flat angles C4'-P-C4' energy: -37.125 flat angles P-C4'-P energy: -31.478 tors. eta vs tors. theta energy: -51.575 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -566.834815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.834815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.943499 (E_RNA) where: Base-Base interactions energy: -385.972 where: short stacking energy: -168.278 Base-Backbone interact. energy: -0.112 local terms energy: -180.859433 where: bonds (distance) C4'-P energy: -38.535 bonds (distance) P-C4' energy: -33.775 flat angles C4'-P-C4' energy: -35.860 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -49.369 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -536.492390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.492390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.876952 (E_RNA) where: Base-Base interactions energy: -377.147 where: short stacking energy: -170.616 Base-Backbone interact. energy: -0.388 local terms energy: -159.341473 where: bonds (distance) C4'-P energy: -31.796 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -48.480 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -501.875589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.875589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.147404 (E_RNA) where: Base-Base interactions energy: -335.196 where: short stacking energy: -150.851 Base-Backbone interact. energy: -0.233 local terms energy: -166.717901 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -31.754 flat angles C4'-P-C4' energy: -35.466 flat angles P-C4'-P energy: -25.415 tors. eta vs tors. theta energy: -45.641 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -489.515783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.515783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.597199 (E_RNA) where: Base-Base interactions energy: -338.166 where: short stacking energy: -136.019 Base-Backbone interact. energy: -0.254 local terms energy: -151.177530 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -30.434 flat angles C4'-P-C4' energy: -33.762 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -39.709 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -382.355783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.355783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.691767 (E_RNA) where: Base-Base interactions energy: -246.764 where: short stacking energy: -128.496 Base-Backbone interact. energy: 1.849 local terms energy: -137.776142 where: bonds (distance) C4'-P energy: -26.717 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -32.711 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -31.279 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: 10 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -367.949158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.949158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.158306 (E_RNA) where: Base-Base interactions energy: -219.470 where: short stacking energy: -105.195 Base-Backbone interact. energy: 0.055 local terms energy: -148.743226 where: bonds (distance) C4'-P energy: -30.560 bonds (distance) P-C4' energy: -31.959 flat angles C4'-P-C4' energy: -34.972 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -27.264 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: 8, replica: 8 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -374.224183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.224183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.305065 (E_RNA) where: Base-Base interactions energy: -227.833 where: short stacking energy: -109.488 Base-Backbone interact. energy: -1.506 local terms energy: -144.965754 where: bonds (distance) C4'-P energy: -32.936 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -30.045 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -362.570928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.570928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.810800 (E_RNA) where: Base-Base interactions energy: -228.114 where: short stacking energy: -112.895 Base-Backbone interact. energy: 0.043 local terms energy: -134.740718 where: bonds (distance) C4'-P energy: -31.456 bonds (distance) P-C4' energy: -18.930 flat angles C4'-P-C4' energy: -36.335 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -25.743 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: 10, replica: 7 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -323.770651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.770651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.091270 (E_RNA) where: Base-Base interactions energy: -195.542 where: short stacking energy: -88.253 Base-Backbone interact. energy: -0.213 local terms energy: -128.336840 where: bonds (distance) C4'-P energy: -32.199 bonds (distance) P-C4' energy: -35.960 flat angles C4'-P-C4' energy: -22.949 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -12.966 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: 1, replica: 3 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -568.647356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.647356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.924547 (E_RNA) where: Base-Base interactions energy: -379.146 where: short stacking energy: -179.338 Base-Backbone interact. energy: -0.125 local terms energy: -189.653150 where: bonds (distance) C4'-P energy: -31.365 bonds (distance) P-C4' energy: -35.306 flat angles C4'-P-C4' energy: -39.548 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -57.514 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: 4 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -562.676281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.676281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.826959 (E_RNA) where: Base-Base interactions energy: -384.149 where: short stacking energy: -184.244 Base-Backbone interact. energy: -0.281 local terms energy: -178.396628 where: bonds (distance) C4'-P energy: -31.843 bonds (distance) P-C4' energy: -32.804 flat angles C4'-P-C4' energy: -37.011 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -52.033 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -546.933665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.933665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.984563 (E_RNA) where: Base-Base interactions energy: -375.142 where: short stacking energy: -166.139 Base-Backbone interact. energy: -0.909 local terms energy: -170.933891 where: bonds (distance) C4'-P energy: -20.441 bonds (distance) P-C4' energy: -37.952 flat angles C4'-P-C4' energy: -35.692 flat angles P-C4'-P energy: -29.840 tors. eta vs tors. theta energy: -47.010 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -535.147250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.147250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.254406 (E_RNA) where: Base-Base interactions energy: -368.889 where: short stacking energy: -164.942 Base-Backbone interact. energy: -0.502 local terms energy: -165.863156 where: bonds (distance) C4'-P energy: -28.709 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -38.264 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -45.099 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: 5, replica: 5 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -492.714720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.714720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.184392 (E_RNA) where: Base-Base interactions energy: -336.662 where: short stacking energy: -153.063 Base-Backbone interact. energy: -0.014 local terms energy: -156.508985 where: bonds (distance) C4'-P energy: -27.769 bonds (distance) P-C4' energy: -29.858 flat angles C4'-P-C4' energy: -35.609 flat angles P-C4'-P energy: -16.868 tors. eta vs tors. theta energy: -46.404 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -378.010586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.010586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.173635 (E_RNA) where: Base-Base interactions energy: -239.354 where: short stacking energy: -122.342 Base-Backbone interact. energy: 0.939 local terms energy: -139.758556 where: bonds (distance) C4'-P energy: -29.262 bonds (distance) P-C4' energy: -21.005 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -26.989 tors. eta vs tors. theta energy: -30.706 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -377.462193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.462193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.483160 (E_RNA) where: Base-Base interactions energy: -244.848 where: short stacking energy: -120.305 Base-Backbone interact. energy: -0.578 local terms energy: -132.057589 where: bonds (distance) C4'-P energy: -26.526 bonds (distance) P-C4' energy: -22.941 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -28.229 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -348.384174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.384174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.616894 (E_RNA) where: Base-Base interactions energy: -222.820 where: short stacking energy: -111.934 Base-Backbone interact. energy: 0.173 local terms energy: -125.969798 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -23.684 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -26.539 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: 9, replica: 8 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -336.627259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.627259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.811710 (E_RNA) where: Base-Base interactions energy: -212.920 where: short stacking energy: -94.988 Base-Backbone interact. energy: 0.679 local terms energy: -124.570401 where: bonds (distance) C4'-P energy: -16.804 bonds (distance) P-C4' energy: -32.798 flat angles C4'-P-C4' energy: -37.284 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -20.404 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: 10, replica: 7 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -319.567170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.567170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.701880 (E_RNA) where: Base-Base interactions energy: -190.968 where: short stacking energy: -94.386 Base-Backbone interact. energy: 0.900 local terms energy: -129.633566 where: bonds (distance) C4'-P energy: -33.743 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -18.558 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: 1, replica: 4 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -564.129879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.129879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.206568 (E_RNA) where: Base-Base interactions energy: -393.067 where: short stacking energy: -175.324 Base-Backbone interact. energy: -0.848 local terms energy: -170.291025 where: bonds (distance) C4'-P energy: -34.186 bonds (distance) P-C4' energy: -34.053 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -47.464 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: 3 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -558.589192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.589192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.724478 (E_RNA) where: Base-Base interactions energy: -373.169 where: short stacking energy: -170.805 Base-Backbone interact. energy: 0.560 local terms energy: -186.115291 where: bonds (distance) C4'-P energy: -33.271 bonds (distance) P-C4' energy: -38.863 flat angles C4'-P-C4' energy: -38.091 flat angles P-C4'-P energy: -30.392 tors. eta vs tors. theta energy: -45.498 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -536.794449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.794449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.805366 (E_RNA) where: Base-Base interactions energy: -365.061 where: short stacking energy: -158.315 Base-Backbone interact. energy: -0.760 local terms energy: -170.983732 where: bonds (distance) C4'-P energy: -37.007 bonds (distance) P-C4' energy: -32.710 flat angles C4'-P-C4' energy: -35.733 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -46.228 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -534.869188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.869188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.099365 (E_RNA) where: Base-Base interactions energy: -352.269 where: short stacking energy: -162.579 Base-Backbone interact. energy: 0.322 local terms energy: -183.152112 where: bonds (distance) C4'-P energy: -30.363 bonds (distance) P-C4' energy: -33.517 flat angles C4'-P-C4' energy: -41.029 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -54.708 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -500.448537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.448537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.510946 (E_RNA) where: Base-Base interactions energy: -340.814 where: short stacking energy: -139.893 Base-Backbone interact. energy: -0.775 local terms energy: -158.922035 where: bonds (distance) C4'-P energy: -30.019 bonds (distance) P-C4' energy: -31.207 flat angles C4'-P-C4' energy: -34.470 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -42.247 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: 6, replica: 1 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -373.365241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.365241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.541273 (E_RNA) where: Base-Base interactions energy: -240.217 where: short stacking energy: -117.432 Base-Backbone interact. energy: -0.387 local terms energy: -132.937358 where: bonds (distance) C4'-P energy: -34.881 bonds (distance) P-C4' energy: -34.049 flat angles C4'-P-C4' energy: -24.977 flat angles P-C4'-P energy: -12.733 tors. eta vs tors. theta energy: -26.298 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: 7, replica: 10 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -370.509642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.509642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.875026 (E_RNA) where: Base-Base interactions energy: -231.564 where: short stacking energy: -106.524 Base-Backbone interact. energy: -1.463 local terms energy: -137.847282 where: bonds (distance) C4'-P energy: -32.651 bonds (distance) P-C4' energy: -40.562 flat angles C4'-P-C4' energy: -21.532 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -21.016 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: 8, replica: 2 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -394.566217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.566217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.737772 (E_RNA) where: Base-Base interactions energy: -271.127 where: short stacking energy: -122.846 Base-Backbone interact. energy: -0.777 local terms energy: -122.833243 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -22.178 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -15.294 tors. eta vs tors. theta energy: -30.754 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: 9, replica: 7 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -337.434177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.434177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.681447 (E_RNA) where: Base-Base interactions energy: -207.734 where: short stacking energy: -88.790 Base-Backbone interact. energy: -0.571 local terms energy: -129.376989 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -32.354 flat angles C4'-P-C4' energy: -32.595 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -21.150 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: 10, replica: 8 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -320.072534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.072534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.228695 (E_RNA) where: Base-Base interactions energy: -204.811 where: short stacking energy: -97.192 Base-Backbone interact. energy: -0.174 local terms energy: -115.243995 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -28.223 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -20.872 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: 1, replica: 4 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -567.528694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.528694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.582439 (E_RNA) where: Base-Base interactions energy: -380.776 where: short stacking energy: -178.256 Base-Backbone interact. energy: -0.025 local terms energy: -186.781218 where: bonds (distance) C4'-P energy: -35.469 bonds (distance) P-C4' energy: -34.375 flat angles C4'-P-C4' energy: -37.188 flat angles P-C4'-P energy: -27.206 tors. eta vs tors. theta energy: -52.543 Dist. restrs. and SS energy: 0.054 (S_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: 471 Temperature: 0.950000 Total energy: -562.531045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.531045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.979178 (E_RNA) where: Base-Base interactions energy: -376.721 where: short stacking energy: -171.666 Base-Backbone interact. energy: -0.369 local terms energy: -185.889779 where: bonds (distance) C4'-P energy: -34.344 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -40.661 flat angles P-C4'-P energy: -29.821 tors. eta vs tors. theta energy: -51.774 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: 471 Temperature: 1.000000 Total energy: -530.226731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.226731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.250566 (E_RNA) where: Base-Base interactions energy: -369.888 where: short stacking energy: -149.843 Base-Backbone interact. energy: -0.371 local terms energy: -159.990902 where: bonds (distance) C4'-P energy: -34.143 bonds (distance) P-C4' energy: -30.816 flat angles C4'-P-C4' energy: -34.567 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -38.576 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -538.462365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.462365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.660532 (E_RNA) where: Base-Base interactions energy: -357.120 where: short stacking energy: -176.671 Base-Backbone interact. energy: -0.078 local terms energy: -181.463069 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -40.006 flat angles C4'-P-C4' energy: -38.160 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -57.057 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -490.921336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.921336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.081851 (E_RNA) where: Base-Base interactions energy: -325.614 where: short stacking energy: -134.001 Base-Backbone interact. energy: -1.261 local terms energy: -164.207350 where: bonds (distance) C4'-P energy: -36.396 bonds (distance) P-C4' energy: -30.093 flat angles C4'-P-C4' energy: -28.376 flat angles P-C4'-P energy: -27.824 tors. eta vs tors. theta energy: -41.519 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -416.120379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.120379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.191757 (E_RNA) where: Base-Base interactions energy: -276.356 where: short stacking energy: -130.008 Base-Backbone interact. energy: -0.030 local terms energy: -139.805213 where: bonds (distance) C4'-P energy: -28.140 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -33.231 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -386.580747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.580747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.644919 (E_RNA) where: Base-Base interactions energy: -245.511 where: short stacking energy: -109.388 Base-Backbone interact. energy: -0.473 local terms energy: -140.660964 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -36.087 flat angles P-C4'-P energy: -13.661 tors. eta vs tors. theta energy: -33.841 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -412.018627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.018627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.202118 (E_RNA) where: Base-Base interactions energy: -275.238 where: short stacking energy: -120.504 Base-Backbone interact. energy: -1.428 local terms energy: -135.535980 where: bonds (distance) C4'-P energy: -32.385 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -26.120 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -28.444 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: 9, replica: 7 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -334.536688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.536688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.807999 (E_RNA) where: Base-Base interactions energy: -218.999 where: short stacking energy: -99.605 Base-Backbone interact. energy: 0.567 local terms energy: -116.376089 where: bonds (distance) C4'-P energy: -35.001 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -23.953 flat angles P-C4'-P energy: -18.755 tors. eta vs tors. theta energy: -14.392 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: 10, replica: 8 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -324.082610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.082610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.215461 (E_RNA) where: Base-Base interactions energy: -194.960 where: short stacking energy: -88.730 Base-Backbone interact. energy: 1.675 local terms energy: -131.930287 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -33.689 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -27.693 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: 1, replica: 3 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -559.025466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.025466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.460255 (E_RNA) where: Base-Base interactions energy: -373.002 where: short stacking energy: -170.867 Base-Backbone interact. energy: -0.106 local terms energy: -186.351618 where: bonds (distance) C4'-P energy: -37.691 bonds (distance) P-C4' energy: -37.187 flat angles C4'-P-C4' energy: -35.339 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -55.316 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: 4 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -544.009404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.009404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.307253 (E_RNA) where: Base-Base interactions energy: -369.305 where: short stacking energy: -158.596 Base-Backbone interact. energy: -0.746 local terms energy: -174.256317 where: bonds (distance) C4'-P energy: -32.355 bonds (distance) P-C4' energy: -35.514 flat angles C4'-P-C4' energy: -35.481 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -48.926 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: 9 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -517.154390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.154390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.214470 (E_RNA) where: Base-Base interactions energy: -364.810 where: short stacking energy: -152.539 Base-Backbone interact. energy: -0.550 local terms energy: -151.853669 where: bonds (distance) C4'-P energy: -28.294 bonds (distance) P-C4' energy: -32.122 flat angles C4'-P-C4' energy: -34.869 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -40.410 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -538.629228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.629228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.747083 (E_RNA) where: Base-Base interactions energy: -364.874 where: short stacking energy: -171.903 Base-Backbone interact. energy: -0.297 local terms energy: -173.575725 where: bonds (distance) C4'-P energy: -34.930 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -35.279 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -50.830 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -493.522792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.522792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.929254 (E_RNA) where: Base-Base interactions energy: -335.971 where: short stacking energy: -144.351 Base-Backbone interact. energy: 1.629 local terms energy: -159.586608 where: bonds (distance) C4'-P energy: -30.224 bonds (distance) P-C4' energy: -33.361 flat angles C4'-P-C4' energy: -35.800 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -38.086 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: 6, replica: 10 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -395.371486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.371486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.463701 (E_RNA) where: Base-Base interactions energy: -259.248 where: short stacking energy: -108.449 Base-Backbone interact. energy: -0.267 local terms energy: -135.949444 where: bonds (distance) C4'-P energy: -32.135 bonds (distance) P-C4' energy: -30.878 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -23.445 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: 7, replica: 2 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -374.449408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.449408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.559257 (E_RNA) where: Base-Base interactions energy: -248.800 where: short stacking energy: -99.443 Base-Backbone interact. energy: -1.087 local terms energy: -124.671833 where: bonds (distance) C4'-P energy: -32.963 bonds (distance) P-C4' energy: -30.039 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -13.166 tors. eta vs tors. theta energy: -16.962 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: 8, replica: 1 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -371.092198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.092198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.123953 (E_RNA) where: Base-Base interactions energy: -243.099 where: short stacking energy: -102.768 Base-Backbone interact. energy: -0.219 local terms energy: -127.806029 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -13.835 tors. eta vs tors. theta energy: -26.245 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -344.205031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.205031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.511289 (E_RNA) where: Base-Base interactions energy: -207.972 where: short stacking energy: -98.211 Base-Backbone interact. energy: -1.033 local terms energy: -135.506054 where: bonds (distance) C4'-P energy: -31.069 bonds (distance) P-C4' energy: -30.814 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -20.607 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: 10, replica: 7 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -342.635972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.635972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.988982 (E_RNA) where: Base-Base interactions energy: -213.808 where: short stacking energy: -98.050 Base-Backbone interact. energy: -0.227 local terms energy: -128.954390 where: bonds (distance) C4'-P energy: -27.677 bonds (distance) P-C4' energy: -31.403 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -13.136 tors. eta vs tors. theta energy: -27.629 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: 1, replica: 3 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -565.625396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.625396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.674973 (E_RNA) where: Base-Base interactions energy: -385.472 where: short stacking energy: -177.687 Base-Backbone interact. energy: -0.111 local terms energy: -180.091951 where: bonds (distance) C4'-P energy: -30.094 bonds (distance) P-C4' energy: -34.954 flat angles C4'-P-C4' energy: -36.641 flat angles P-C4'-P energy: -27.028 tors. eta vs tors. theta energy: -51.375 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: 4 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -560.086083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.086083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.135691 (E_RNA) where: Base-Base interactions energy: -377.038 where: short stacking energy: -164.904 Base-Backbone interact. energy: -0.256 local terms energy: -182.840859 where: bonds (distance) C4'-P energy: -36.301 bonds (distance) P-C4' energy: -34.992 flat angles C4'-P-C4' energy: -39.635 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -50.723 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -517.141787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.141787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.363428 (E_RNA) where: Base-Base interactions energy: -347.254 where: short stacking energy: -141.254 Base-Backbone interact. energy: 0.191 local terms energy: -170.299974 where: bonds (distance) C4'-P energy: -31.665 bonds (distance) P-C4' energy: -36.104 flat angles C4'-P-C4' energy: -38.233 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -39.207 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -543.104033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.104033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.207753 (E_RNA) where: Base-Base interactions energy: -364.469 where: short stacking energy: -167.976 Base-Backbone interact. energy: -0.320 local terms energy: -178.418729 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -39.981 flat angles C4'-P-C4' energy: -37.949 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -53.472 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -502.795708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.795708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.881614 (E_RNA) where: Base-Base interactions energy: -342.767 where: short stacking energy: -154.602 Base-Backbone interact. energy: -0.138 local terms energy: -159.976785 where: bonds (distance) C4'-P energy: -37.651 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -35.993 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -41.524 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -403.111009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.111009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.228440 (E_RNA) where: Base-Base interactions energy: -253.460 where: short stacking energy: -109.960 Base-Backbone interact. energy: -0.100 local terms energy: -149.668645 where: bonds (distance) C4'-P energy: -30.206 bonds (distance) P-C4' energy: -37.340 flat angles C4'-P-C4' energy: -35.545 flat angles P-C4'-P energy: -14.586 tors. eta vs tors. theta energy: -31.991 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: 473 Temperature: 1.200000 Total energy: -367.989689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.989689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.043951 (E_RNA) where: Base-Base interactions energy: -223.641 where: short stacking energy: -105.213 Base-Backbone interact. energy: 0.339 local terms energy: -144.742814 where: bonds (distance) C4'-P energy: -23.708 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -26.381 tors. eta vs tors. theta energy: -35.867 Dist. restrs. and SS energy: 0.054 (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: 1 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -347.641394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.641394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.428069 (E_RNA) where: Base-Base interactions energy: -235.389 where: short stacking energy: -113.686 Base-Backbone interact. energy: -0.040 local terms energy: -112.998936 where: bonds (distance) C4'-P energy: -15.891 bonds (distance) P-C4' energy: -31.394 flat angles C4'-P-C4' energy: -35.423 flat angles P-C4'-P energy: -4.996 tors. eta vs tors. theta energy: -25.295 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: 8 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -349.221191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.221191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.510236 (E_RNA) where: Base-Base interactions energy: -215.426 where: short stacking energy: -99.349 Base-Backbone interact. energy: -0.548 local terms energy: -133.536071 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -33.356 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -26.076 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: 10, replica: 7 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -322.610794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.610794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.419631 (E_RNA) where: Base-Base interactions energy: -204.364 where: short stacking energy: -84.540 Base-Backbone interact. energy: 0.270 local terms energy: -119.325880 where: bonds (distance) C4'-P energy: -30.192 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -13.085 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -569.568852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.568852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.611338 (E_RNA) where: Base-Base interactions energy: -396.934 where: short stacking energy: -173.057 Base-Backbone interact. energy: -0.009 local terms energy: -172.668922 where: bonds (distance) C4'-P energy: -30.364 bonds (distance) P-C4' energy: -29.725 flat angles C4'-P-C4' energy: -37.843 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -51.865 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -565.099266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.099266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.480438 (E_RNA) where: Base-Base interactions energy: -379.885 where: short stacking energy: -184.938 Base-Backbone interact. energy: -0.026 local terms energy: -185.570170 where: bonds (distance) C4'-P energy: -29.338 bonds (distance) P-C4' energy: -30.026 flat angles C4'-P-C4' energy: -40.527 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -59.349 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -529.509226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.509226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.743667 (E_RNA) where: Base-Base interactions energy: -352.104 where: short stacking energy: -161.758 Base-Backbone interact. energy: 3.411 local terms energy: -181.051130 where: bonds (distance) C4'-P energy: -32.316 bonds (distance) P-C4' energy: -36.796 flat angles C4'-P-C4' energy: -35.610 flat angles P-C4'-P energy: -26.403 tors. eta vs tors. theta energy: -49.925 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: 9 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -503.253358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.253358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.267504 (E_RNA) where: Base-Base interactions energy: -340.069 where: short stacking energy: -152.580 Base-Backbone interact. energy: -0.980 local terms energy: -162.218357 where: bonds (distance) C4'-P energy: -29.839 bonds (distance) P-C4' energy: -32.496 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -27.152 tors. eta vs tors. theta energy: -41.821 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -492.677446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.677446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.940098 (E_RNA) where: Base-Base interactions energy: -328.189 where: short stacking energy: -152.743 Base-Backbone interact. energy: -1.217 local terms energy: -163.533916 where: bonds (distance) C4'-P energy: -30.352 bonds (distance) P-C4' energy: -34.167 flat angles C4'-P-C4' energy: -36.714 flat angles P-C4'-P energy: -17.387 tors. eta vs tors. theta energy: -44.915 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: 10 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -391.550499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.550499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.738350 (E_RNA) where: Base-Base interactions energy: -255.525 where: short stacking energy: -126.943 Base-Backbone interact. energy: -0.111 local terms energy: -136.102789 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -29.990 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -19.654 tors. eta vs tors. theta energy: -28.810 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -352.333554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.333554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.397370 (E_RNA) where: Base-Base interactions energy: -230.299 where: short stacking energy: -106.248 Base-Backbone interact. energy: -0.304 local terms energy: -121.794707 where: bonds (distance) C4'-P energy: -31.347 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -25.057 flat angles P-C4'-P energy: -14.356 tors. eta vs tors. theta energy: -23.918 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -348.421664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.421664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.661135 (E_RNA) where: Base-Base interactions energy: -223.679 where: short stacking energy: -101.118 Base-Backbone interact. energy: -0.939 local terms energy: -124.042905 where: bonds (distance) C4'-P energy: -31.183 bonds (distance) P-C4' energy: -32.182 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -15.794 tors. eta vs tors. theta energy: -15.546 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: 9, replica: 7 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -337.623389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.623389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.630041 (E_RNA) where: Base-Base interactions energy: -211.534 where: short stacking energy: -90.412 Base-Backbone interact. energy: 0.053 local terms energy: -126.149617 where: bonds (distance) C4'-P energy: -34.575 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -8.367 tors. eta vs tors. theta energy: -20.857 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -327.840778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.840778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.040854 (E_RNA) where: Base-Base interactions energy: -213.046 where: short stacking energy: -97.444 Base-Backbone interact. energy: -0.257 local terms energy: -115.738028 where: bonds (distance) C4'-P energy: -29.617 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -25.209 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -17.181 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: 1, replica: 4 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -576.045050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.045050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.156408 (E_RNA) where: Base-Base interactions energy: -388.343 where: short stacking energy: -171.163 Base-Backbone interact. energy: -0.136 local terms energy: -187.677794 where: bonds (distance) C4'-P energy: -31.063 bonds (distance) P-C4' energy: -36.004 flat angles C4'-P-C4' energy: -40.830 flat angles P-C4'-P energy: -26.428 tors. eta vs tors. theta energy: -53.353 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: 3 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -558.755727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.755727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.803060 (E_RNA) where: Base-Base interactions energy: -380.165 where: short stacking energy: -175.321 Base-Backbone interact. energy: -0.408 local terms energy: -178.229978 where: bonds (distance) C4'-P energy: -36.114 bonds (distance) P-C4' energy: -34.329 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -50.805 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: 6 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -533.937673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.937673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.096647 (E_RNA) where: Base-Base interactions energy: -373.284 where: short stacking energy: -158.946 Base-Backbone interact. energy: -0.131 local terms energy: -160.682104 where: bonds (distance) C4'-P energy: -31.914 bonds (distance) P-C4' energy: -24.012 flat angles C4'-P-C4' energy: -39.200 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -46.749 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -512.851298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.851298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.998639 (E_RNA) where: Base-Base interactions energy: -348.832 where: short stacking energy: -144.456 Base-Backbone interact. energy: -0.448 local terms energy: -163.718546 where: bonds (distance) C4'-P energy: -34.013 bonds (distance) P-C4' energy: -32.830 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -41.725 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -499.150638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.150638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.246347 (E_RNA) where: Base-Base interactions energy: -338.541 where: short stacking energy: -151.180 Base-Backbone interact. energy: -0.020 local terms energy: -160.685280 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -33.388 flat angles C4'-P-C4' energy: -34.163 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -40.940 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -375.578748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.578748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.869296 (E_RNA) where: Base-Base interactions energy: -226.287 where: short stacking energy: -113.668 Base-Backbone interact. energy: 0.403 local terms energy: -149.985514 where: bonds (distance) C4'-P energy: -32.165 bonds (distance) P-C4' energy: -34.303 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -24.959 tors. eta vs tors. theta energy: -27.403 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: 7, replica: 10 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -357.962582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.962582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.282988 (E_RNA) where: Base-Base interactions energy: -229.656 where: short stacking energy: -115.236 Base-Backbone interact. energy: -0.415 local terms energy: -128.212454 where: bonds (distance) C4'-P energy: -29.144 bonds (distance) P-C4' energy: -31.041 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -16.148 tors. eta vs tors. theta energy: -22.589 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -362.747579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.747579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.064274 (E_RNA) where: Base-Base interactions energy: -221.805 where: short stacking energy: -97.879 Base-Backbone interact. energy: -0.191 local terms energy: -141.068488 where: bonds (distance) C4'-P energy: -36.733 bonds (distance) P-C4' energy: -29.362 flat angles C4'-P-C4' energy: -34.565 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -21.020 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -332.513261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.513261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.759412 (E_RNA) where: Base-Base interactions energy: -211.898 where: short stacking energy: -94.427 Base-Backbone interact. energy: -0.604 local terms energy: -120.257207 where: bonds (distance) C4'-P energy: -29.236 bonds (distance) P-C4' energy: -24.950 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -13.152 tors. eta vs tors. theta energy: -24.339 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: 10, replica: 8 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -333.654150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.654150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.718689 (E_RNA) where: Base-Base interactions energy: -206.340 where: short stacking energy: -99.115 Base-Backbone interact. energy: -0.115 local terms energy: -127.263793 where: bonds (distance) C4'-P energy: -28.058 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -35.841 flat angles P-C4'-P energy: -14.975 tors. eta vs tors. theta energy: -21.837 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: 1, replica: 3 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -569.686986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.686986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.921266 (E_RNA) where: Base-Base interactions energy: -386.855 where: short stacking energy: -191.971 Base-Backbone interact. energy: -0.469 local terms energy: -182.596583 where: bonds (distance) C4'-P energy: -34.760 bonds (distance) P-C4' energy: -32.786 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -56.452 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -569.041781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.041781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.071544 (E_RNA) where: Base-Base interactions energy: -381.203 where: short stacking energy: -166.155 Base-Backbone interact. energy: 1.152 local terms energy: -189.021025 where: bonds (distance) C4'-P energy: -34.798 bonds (distance) P-C4' energy: -31.956 flat angles C4'-P-C4' energy: -39.423 flat angles P-C4'-P energy: -27.216 tors. eta vs tors. theta energy: -55.628 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: 3, replica: 6 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -540.834209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.834209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.930155 (E_RNA) where: Base-Base interactions energy: -366.159 where: short stacking energy: -158.223 Base-Backbone interact. energy: 1.474 local terms energy: -176.245105 where: bonds (distance) C4'-P energy: -35.252 bonds (distance) P-C4' energy: -33.508 flat angles C4'-P-C4' energy: -34.321 flat angles P-C4'-P energy: -27.478 tors. eta vs tors. theta energy: -45.686 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -502.706485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.706485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.897028 (E_RNA) where: Base-Base interactions energy: -347.491 where: short stacking energy: -138.313 Base-Backbone interact. energy: -0.203 local terms energy: -155.203179 where: bonds (distance) C4'-P energy: -29.461 bonds (distance) P-C4' energy: -35.683 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -37.185 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -478.308329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.308329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.384406 (E_RNA) where: Base-Base interactions energy: -315.594 where: short stacking energy: -139.122 Base-Backbone interact. energy: 0.297 local terms energy: -163.088093 where: bonds (distance) C4'-P energy: -30.691 bonds (distance) P-C4' energy: -36.101 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -43.303 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -368.204087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.204087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.443477 (E_RNA) where: Base-Base interactions energy: -224.160 where: short stacking energy: -103.831 Base-Backbone interact. energy: -0.146 local terms energy: -144.137544 where: bonds (distance) C4'-P energy: -35.750 bonds (distance) P-C4' energy: -33.061 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -26.384 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -383.402148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.402148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.821081 (E_RNA) where: Base-Base interactions energy: -237.002 where: short stacking energy: -115.336 Base-Backbone interact. energy: -0.040 local terms energy: -146.778767 where: bonds (distance) C4'-P energy: -33.753 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -36.722 flat angles P-C4'-P energy: -13.747 tors. eta vs tors. theta energy: -38.516 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -353.768645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.768645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.836886 (E_RNA) where: Base-Base interactions energy: -219.858 where: short stacking energy: -99.806 Base-Backbone interact. energy: -0.180 local terms energy: -133.798914 where: bonds (distance) C4'-P energy: -33.453 bonds (distance) P-C4' energy: -32.613 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -19.223 tors. eta vs tors. theta energy: -19.759 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: 9, replica: 2 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -331.447516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.447516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.679086 (E_RNA) where: Base-Base interactions energy: -201.725 where: short stacking energy: -93.359 Base-Backbone interact. energy: -0.600 local terms energy: -129.354035 where: bonds (distance) C4'-P energy: -24.932 bonds (distance) P-C4' energy: -36.999 flat angles C4'-P-C4' energy: -26.482 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -17.318 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: 10, replica: 8 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -337.137715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.137715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.195419 (E_RNA) where: Base-Base interactions energy: -209.148 where: short stacking energy: -96.987 Base-Backbone interact. energy: -0.169 local terms energy: -127.878110 where: bonds (distance) C4'-P energy: -32.887 bonds (distance) P-C4' energy: -33.237 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -13.665 tors. eta vs tors. theta energy: -20.643 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -569.579921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.579921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.013656 (E_RNA) where: Base-Base interactions energy: -387.996 where: short stacking energy: -184.456 Base-Backbone interact. energy: -0.238 local terms energy: -181.779471 where: bonds (distance) C4'-P energy: -33.668 bonds (distance) P-C4' energy: -33.380 flat angles C4'-P-C4' energy: -36.586 flat angles P-C4'-P energy: -21.228 tors. eta vs tors. theta energy: -56.917 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -524.321576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.321576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.575091 (E_RNA) where: Base-Base interactions energy: -347.197 where: short stacking energy: -156.231 Base-Backbone interact. energy: -0.867 local terms energy: -176.511431 where: bonds (distance) C4'-P energy: -33.156 bonds (distance) P-C4' energy: -38.759 flat angles C4'-P-C4' energy: -36.769 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -45.908 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -547.351040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.351040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.498376 (E_RNA) where: Base-Base interactions energy: -387.379 where: short stacking energy: -177.492 Base-Backbone interact. energy: 1.865 local terms energy: -161.983495 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -33.147 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -50.219 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -521.933219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.933219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.190943 (E_RNA) where: Base-Base interactions energy: -358.312 where: short stacking energy: -155.931 Base-Backbone interact. energy: -0.156 local terms energy: -163.722746 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -39.752 flat angles P-C4'-P energy: -27.315 tors. eta vs tors. theta energy: -40.041 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: 9 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -487.603800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.603800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.666687 (E_RNA) where: Base-Base interactions energy: -316.362 where: short stacking energy: -141.068 Base-Backbone interact. energy: -0.470 local terms energy: -170.835173 where: bonds (distance) C4'-P energy: -36.962 bonds (distance) P-C4' energy: -35.144 flat angles C4'-P-C4' energy: -35.527 flat angles P-C4'-P energy: -25.585 tors. eta vs tors. theta energy: -37.617 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -392.026088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.026088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.559755 (E_RNA) where: Base-Base interactions energy: -248.145 where: short stacking energy: -118.799 Base-Backbone interact. energy: 0.482 local terms energy: -144.897696 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -28.954 flat angles C4'-P-C4' energy: -37.917 flat angles P-C4'-P energy: -16.633 tors. eta vs tors. theta energy: -34.663 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: 7, replica: 10 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -353.177433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.177433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.626819 (E_RNA) where: Base-Base interactions energy: -220.088 where: short stacking energy: -101.841 Base-Backbone interact. energy: -0.480 local terms energy: -133.058648 where: bonds (distance) C4'-P energy: -28.463 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -26.566 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: 8, replica: 7 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -350.275796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.275796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.653408 (E_RNA) where: Base-Base interactions energy: -211.399 where: short stacking energy: -94.033 Base-Backbone interact. energy: -0.253 local terms energy: -139.001129 where: bonds (distance) C4'-P energy: -30.192 bonds (distance) P-C4' energy: -35.811 flat angles C4'-P-C4' energy: -38.564 flat angles P-C4'-P energy: -13.269 tors. eta vs tors. theta energy: -21.166 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: 2 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -337.699956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.699956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.985731 (E_RNA) where: Base-Base interactions energy: -216.784 where: short stacking energy: -104.003 Base-Backbone interact. energy: -0.576 local terms energy: -120.625498 where: bonds (distance) C4'-P energy: -27.690 bonds (distance) P-C4' energy: -18.876 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -23.771 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -328.594921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.594921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.624751 (E_RNA) where: Base-Base interactions energy: -196.330 where: short stacking energy: -84.117 Base-Backbone interact. energy: -1.472 local terms energy: -130.822987 where: bonds (distance) C4'-P energy: -37.057 bonds (distance) P-C4' energy: -22.063 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -16.038 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: 1, replica: 3 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -569.223536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.223536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.272735 (E_RNA) where: Base-Base interactions energy: -390.580 where: short stacking energy: -176.384 Base-Backbone interact. energy: -0.114 local terms energy: -178.577907 where: bonds (distance) C4'-P energy: -28.845 bonds (distance) P-C4' energy: -33.296 flat angles C4'-P-C4' energy: -39.678 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -53.322 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: 6 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -542.512676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.512676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.627567 (E_RNA) where: Base-Base interactions energy: -367.308 where: short stacking energy: -154.792 Base-Backbone interact. energy: -0.390 local terms energy: -174.929566 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -38.920 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -28.289 tors. eta vs tors. theta energy: -48.483 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -551.943270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.943270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.447212 (E_RNA) where: Base-Base interactions energy: -365.731 where: short stacking energy: -164.281 Base-Backbone interact. energy: -0.340 local terms energy: -186.375942 where: bonds (distance) C4'-P energy: -33.993 bonds (distance) P-C4' energy: -36.245 flat angles C4'-P-C4' energy: -40.102 flat angles P-C4'-P energy: -24.758 tors. eta vs tors. theta energy: -51.278 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -503.084658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.084658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.275292 (E_RNA) where: Base-Base interactions energy: -341.624 where: short stacking energy: -146.466 Base-Backbone interact. energy: -0.297 local terms energy: -161.354000 where: bonds (distance) C4'-P energy: -33.852 bonds (distance) P-C4' energy: -30.024 flat angles C4'-P-C4' energy: -37.745 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -37.758 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -499.199527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.199527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.249420 (E_RNA) where: Base-Base interactions energy: -331.839 where: short stacking energy: -151.530 Base-Backbone interact. energy: -0.759 local terms energy: -166.651601 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -36.830 flat angles C4'-P-C4' energy: -37.867 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -39.904 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: 6, replica: 1 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -389.151221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.151221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.282411 (E_RNA) where: Base-Base interactions energy: -258.252 where: short stacking energy: -127.047 Base-Backbone interact. energy: -0.270 local terms energy: -130.761323 where: bonds (distance) C4'-P energy: -18.132 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -33.277 flat angles P-C4'-P energy: -14.874 tors. eta vs tors. theta energy: -34.342 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -358.254425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.254425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.424394 (E_RNA) where: Base-Base interactions energy: -227.179 where: short stacking energy: -112.151 Base-Backbone interact. energy: -0.133 local terms energy: -131.111793 where: bonds (distance) C4'-P energy: -28.895 bonds (distance) P-C4' energy: -31.399 flat angles C4'-P-C4' energy: -25.634 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -24.242 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -346.428761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.428761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.479618 (E_RNA) where: Base-Base interactions energy: -212.130 where: short stacking energy: -99.357 Base-Backbone interact. energy: -0.495 local terms energy: -133.854052 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -27.065 tors. eta vs tors. theta energy: -19.478 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -331.620212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.620212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.732010 (E_RNA) where: Base-Base interactions energy: -216.488 where: short stacking energy: -94.007 Base-Backbone interact. energy: 0.366 local terms energy: -115.610784 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -25.841 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -18.080 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: 10, replica: 2 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -329.259241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.259241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.316251 (E_RNA) where: Base-Base interactions energy: -208.506 where: short stacking energy: -87.684 Base-Backbone interact. energy: -0.610 local terms energy: -120.200215 where: bonds (distance) C4'-P energy: -34.962 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -25.938 flat angles P-C4'-P energy: -15.469 tors. eta vs tors. theta energy: -17.401 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -580.705674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.705674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.792826 (E_RNA) where: Base-Base interactions energy: -391.457 where: short stacking energy: -190.319 Base-Backbone interact. energy: -0.045 local terms energy: -189.290908 where: bonds (distance) C4'-P energy: -33.167 bonds (distance) P-C4' energy: -37.347 flat angles C4'-P-C4' energy: -41.399 flat angles P-C4'-P energy: -25.150 tors. eta vs tors. theta energy: -52.228 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -563.152743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.152743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.195535 (E_RNA) where: Base-Base interactions energy: -373.988 where: short stacking energy: -171.339 Base-Backbone interact. energy: -0.005 local terms energy: -189.203063 where: bonds (distance) C4'-P energy: -35.298 bonds (distance) P-C4' energy: -30.873 flat angles C4'-P-C4' energy: -38.242 flat angles P-C4'-P energy: -31.615 tors. eta vs tors. theta energy: -53.174 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: 6 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -547.975043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.975043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.055909 (E_RNA) where: Base-Base interactions energy: -357.812 where: short stacking energy: -171.663 Base-Backbone interact. energy: -0.222 local terms energy: -190.022650 where: bonds (distance) C4'-P energy: -36.455 bonds (distance) P-C4' energy: -37.196 flat angles C4'-P-C4' energy: -34.586 flat angles P-C4'-P energy: -27.625 tors. eta vs tors. theta energy: -54.161 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -496.229098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.229098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.807798 (E_RNA) where: Base-Base interactions energy: -334.229 where: short stacking energy: -141.045 Base-Backbone interact. energy: -0.103 local terms energy: -162.476190 where: bonds (distance) C4'-P energy: -32.363 bonds (distance) P-C4' energy: -31.498 flat angles C4'-P-C4' energy: -35.716 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -41.877 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -479.224733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.224733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.889305 (E_RNA) where: Base-Base interactions energy: -320.293 where: short stacking energy: -140.690 Base-Backbone interact. energy: -0.839 local terms energy: -158.756562 where: bonds (distance) C4'-P energy: -34.697 bonds (distance) P-C4' energy: -32.438 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -38.445 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -382.979608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.979608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.999881 (E_RNA) where: Base-Base interactions energy: -246.730 where: short stacking energy: -120.542 Base-Backbone interact. energy: -0.312 local terms energy: -135.958131 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -31.256 flat angles C4'-P-C4' energy: -26.552 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -30.304 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: 7, replica: 1 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -365.914535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.914535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.366140 (E_RNA) where: Base-Base interactions energy: -231.098 where: short stacking energy: -108.042 Base-Backbone interact. energy: -0.434 local terms energy: -134.833288 where: bonds (distance) C4'-P energy: -35.425 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -34.494 flat angles P-C4'-P energy: -18.095 tors. eta vs tors. theta energy: -19.769 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -353.829475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.829475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.991792 (E_RNA) where: Base-Base interactions energy: -222.183 where: short stacking energy: -105.390 Base-Backbone interact. energy: -0.304 local terms energy: -131.505148 where: bonds (distance) C4'-P energy: -25.645 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -33.839 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -24.453 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: 10 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -346.285426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.285426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.830296 (E_RNA) where: Base-Base interactions energy: -210.173 where: short stacking energy: -93.386 Base-Backbone interact. energy: -1.121 local terms energy: -135.536075 where: bonds (distance) C4'-P energy: -30.136 bonds (distance) P-C4' energy: -36.463 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -16.404 tors. eta vs tors. theta energy: -22.044 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: 10, replica: 2 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -310.891845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.891845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.068761 (E_RNA) where: Base-Base interactions energy: -207.335 where: short stacking energy: -85.293 Base-Backbone interact. energy: 2.673 local terms energy: -106.407320 where: bonds (distance) C4'-P energy: -26.518 bonds (distance) P-C4' energy: -18.651 flat angles C4'-P-C4' energy: -21.991 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -20.586 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: 1, replica: 4 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -581.486255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.486255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.539926 (E_RNA) where: Base-Base interactions energy: -394.912 where: short stacking energy: -182.852 Base-Backbone interact. energy: 0.769 local terms energy: -187.396671 where: bonds (distance) C4'-P energy: -32.889 bonds (distance) P-C4' energy: -32.451 flat angles C4'-P-C4' energy: -42.319 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -57.603 Dist. restrs. and SS energy: 0.054 (S_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: 480 Temperature: 0.950000 Total energy: -560.427200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.427200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.505326 (E_RNA) where: Base-Base interactions energy: -373.027 where: short stacking energy: -159.282 Base-Backbone interact. energy: -1.025 local terms energy: -186.454129 where: bonds (distance) C4'-P energy: -30.987 bonds (distance) P-C4' energy: -35.600 flat angles C4'-P-C4' energy: -40.835 flat angles P-C4'-P energy: -29.874 tors. eta vs tors. theta energy: -49.158 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -505.718085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.718085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.872711 (E_RNA) where: Base-Base interactions energy: -331.536 where: short stacking energy: -154.567 Base-Backbone interact. energy: -0.243 local terms energy: -174.093741 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -36.708 flat angles C4'-P-C4' energy: -37.527 flat angles P-C4'-P energy: -28.539 tors. eta vs tors. theta energy: -41.964 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: 6 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -537.405642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.405642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.474063 (E_RNA) where: Base-Base interactions energy: -359.947 where: short stacking energy: -169.982 Base-Backbone interact. energy: -0.558 local terms energy: -176.969879 where: bonds (distance) C4'-P energy: -30.180 bonds (distance) P-C4' energy: -35.724 flat angles C4'-P-C4' energy: -36.903 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -51.224 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: 5, replica: 5 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -465.669485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.669485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.693891 (E_RNA) where: Base-Base interactions energy: -308.759 where: short stacking energy: -129.895 Base-Backbone interact. energy: 0.062 local terms energy: -156.996554 where: bonds (distance) C4'-P energy: -32.811 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -39.898 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -31.771 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -382.139552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.139552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.229480 (E_RNA) where: Base-Base interactions energy: -239.304 where: short stacking energy: -108.102 Base-Backbone interact. energy: 1.966 local terms energy: -144.892000 where: bonds (distance) C4'-P energy: -31.726 bonds (distance) P-C4' energy: -32.242 flat angles C4'-P-C4' energy: -39.601 flat angles P-C4'-P energy: -17.437 tors. eta vs tors. theta energy: -23.886 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: 7, replica: 8 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -373.641406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.641406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.723807 (E_RNA) where: Base-Base interactions energy: -237.516 where: short stacking energy: -109.148 Base-Backbone interact. energy: -0.104 local terms energy: -136.104047 where: bonds (distance) C4'-P energy: -32.359 bonds (distance) P-C4' energy: -32.831 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -22.926 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: 8, replica: 1 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -353.930640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.930640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.109614 (E_RNA) where: Base-Base interactions energy: -208.996 where: short stacking energy: -98.961 Base-Backbone interact. energy: -0.312 local terms energy: -144.801987 where: bonds (distance) C4'-P energy: -36.723 bonds (distance) P-C4' energy: -37.232 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -19.851 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: 9, replica: 10 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -347.668185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.668185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.173870 (E_RNA) where: Base-Base interactions energy: -231.547 where: short stacking energy: -108.422 Base-Backbone interact. energy: -0.073 local terms energy: -116.553676 where: bonds (distance) C4'-P energy: -30.343 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -9.717 tors. eta vs tors. theta energy: -22.089 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: 10, replica: 2 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -327.111307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.111307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.630974 (E_RNA) where: Base-Base interactions energy: -190.378 where: short stacking energy: -87.501 Base-Backbone interact. energy: -0.862 local terms energy: -136.391087 where: bonds (distance) C4'-P energy: -29.267 bonds (distance) P-C4' energy: -33.024 flat angles C4'-P-C4' energy: -26.447 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -25.790 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: 1, replica: 4 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -580.313533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.313533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.741444 (E_RNA) where: Base-Base interactions energy: -392.609 where: short stacking energy: -184.436 Base-Backbone interact. energy: -0.827 local terms energy: -187.305213 where: bonds (distance) C4'-P energy: -32.987 bonds (distance) P-C4' energy: -32.484 flat angles C4'-P-C4' energy: -39.247 flat angles P-C4'-P energy: -26.558 tors. eta vs tors. theta energy: -56.029 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: 2, replica: 3 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -549.223175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.223175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.485490 (E_RNA) where: Base-Base interactions energy: -369.352 where: short stacking energy: -165.765 Base-Backbone interact. energy: 1.242 local terms energy: -181.375680 where: bonds (distance) C4'-P energy: -37.847 bonds (distance) P-C4' energy: -32.996 flat angles C4'-P-C4' energy: -38.299 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -48.921 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: 9 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -543.072598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.072598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.221136 (E_RNA) where: Base-Base interactions energy: -373.983 where: short stacking energy: -171.889 Base-Backbone interact. energy: -0.245 local terms energy: -168.993353 where: bonds (distance) C4'-P energy: -31.024 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -39.028 flat angles P-C4'-P energy: -19.262 tors. eta vs tors. theta energy: -50.771 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -543.092060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.092060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.317649 (E_RNA) where: Base-Base interactions energy: -364.391 where: short stacking energy: -166.092 Base-Backbone interact. energy: -0.133 local terms energy: -178.793390 where: bonds (distance) C4'-P energy: -30.591 bonds (distance) P-C4' energy: -36.550 flat angles C4'-P-C4' energy: -34.623 flat angles P-C4'-P energy: -25.538 tors. eta vs tors. theta energy: -51.491 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -473.716159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.716159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.019758 (E_RNA) where: Base-Base interactions energy: -312.488 where: short stacking energy: -138.783 Base-Backbone interact. energy: -0.064 local terms energy: -161.467346 where: bonds (distance) C4'-P energy: -31.028 bonds (distance) P-C4' energy: -32.063 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -44.454 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -376.556860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.556860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.839748 (E_RNA) where: Base-Base interactions energy: -246.670 where: short stacking energy: -113.614 Base-Backbone interact. energy: 0.869 local terms energy: -131.039402 where: bonds (distance) C4'-P energy: -32.572 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -10.732 tors. eta vs tors. theta energy: -26.783 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -382.071537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.071537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.330707 (E_RNA) where: Base-Base interactions energy: -241.279 where: short stacking energy: -111.595 Base-Backbone interact. energy: -0.018 local terms energy: -141.033925 where: bonds (distance) C4'-P energy: -23.425 bonds (distance) P-C4' energy: -36.242 flat angles C4'-P-C4' energy: -36.105 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -23.435 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: 8, replica: 10 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -351.420186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.420186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.652525 (E_RNA) where: Base-Base interactions energy: -223.514 where: short stacking energy: -95.148 Base-Backbone interact. energy: 1.230 local terms energy: -129.368494 where: bonds (distance) C4'-P energy: -28.976 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -33.751 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -18.770 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: 9, replica: 1 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -339.776960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.776960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.869215 (E_RNA) where: Base-Base interactions energy: -208.049 where: short stacking energy: -95.618 Base-Backbone interact. energy: 1.538 local terms energy: -133.358016 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -36.825 flat angles P-C4'-P energy: -11.960 tors. eta vs tors. theta energy: -28.569 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: 10, replica: 2 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -330.808618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.808618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.462033 (E_RNA) where: Base-Base interactions energy: -198.041 where: short stacking energy: -90.476 Base-Backbone interact. energy: -0.272 local terms energy: -133.148899 where: bonds (distance) C4'-P energy: -21.956 bonds (distance) P-C4' energy: -35.184 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -21.302 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: 1, replica: 3 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -551.586300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.586300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.586300 (E_RNA) where: Base-Base interactions energy: -370.820 where: short stacking energy: -166.478 Base-Backbone interact. energy: -0.134 local terms energy: -180.632298 where: bonds (distance) C4'-P energy: -31.905 bonds (distance) P-C4' energy: -37.228 flat angles C4'-P-C4' energy: -38.452 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -49.739 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: 4 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -550.907922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.907922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.138825 (E_RNA) where: Base-Base interactions energy: -368.423 where: short stacking energy: -168.953 Base-Backbone interact. energy: -0.021 local terms energy: -182.694693 where: bonds (distance) C4'-P energy: -33.803 bonds (distance) P-C4' energy: -31.818 flat angles C4'-P-C4' energy: -37.078 flat angles P-C4'-P energy: -28.266 tors. eta vs tors. theta energy: -51.729 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -538.772994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.772994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.007459 (E_RNA) where: Base-Base interactions energy: -364.467 where: short stacking energy: -165.742 Base-Backbone interact. energy: 0.472 local terms energy: -175.012425 where: bonds (distance) C4'-P energy: -35.899 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -37.617 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -51.782 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: 482 Temperature: 1.050000 Total energy: -501.970775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.970775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.999207 (E_RNA) where: Base-Base interactions energy: -340.075 where: short stacking energy: -161.627 Base-Backbone interact. energy: -0.189 local terms energy: -161.735105 where: bonds (distance) C4'-P energy: -33.742 bonds (distance) P-C4' energy: -29.711 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -46.309 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -390.004249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.004249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.326711 (E_RNA) where: Base-Base interactions energy: -239.278 where: short stacking energy: -115.145 Base-Backbone interact. energy: -0.238 local terms energy: -150.810793 where: bonds (distance) C4'-P energy: -34.774 bonds (distance) P-C4' energy: -31.481 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -28.666 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -461.935671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.935671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.966822 (E_RNA) where: Base-Base interactions energy: -316.960 where: short stacking energy: -138.259 Base-Backbone interact. energy: 0.759 local terms energy: -145.765429 where: bonds (distance) C4'-P energy: -17.575 bonds (distance) P-C4' energy: -34.020 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -41.313 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -361.296216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.296216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.439324 (E_RNA) where: Base-Base interactions energy: -225.741 where: short stacking energy: -107.573 Base-Backbone interact. energy: 1.749 local terms energy: -137.447583 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -34.690 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -27.080 tors. eta vs tors. theta energy: -19.829 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -356.000784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.000784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.610649 (E_RNA) where: Base-Base interactions energy: -221.032 where: short stacking energy: -103.917 Base-Backbone interact. energy: 1.551 local terms energy: -137.129777 where: bonds (distance) C4'-P energy: -30.655 bonds (distance) P-C4' energy: -29.426 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -24.882 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -338.440961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.440961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.062308 (E_RNA) where: Base-Base interactions energy: -205.243 where: short stacking energy: -96.354 Base-Backbone interact. energy: 0.714 local terms energy: -134.533553 where: bonds (distance) C4'-P energy: -30.298 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -23.404 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: 10, replica: 1 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -355.470211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.470211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.548997 (E_RNA) where: Base-Base interactions energy: -207.636 where: short stacking energy: -83.868 Base-Backbone interact. energy: -0.450 local terms energy: -147.463731 where: bonds (distance) C4'-P energy: -33.387 bonds (distance) P-C4' energy: -38.549 flat angles C4'-P-C4' energy: -36.312 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -14.958 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: 1, replica: 3 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -551.730002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.730002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.913219 (E_RNA) where: Base-Base interactions energy: -371.785 where: short stacking energy: -166.010 Base-Backbone interact. energy: -0.882 local terms energy: -179.246487 where: bonds (distance) C4'-P energy: -34.355 bonds (distance) P-C4' energy: -35.298 flat angles C4'-P-C4' energy: -37.513 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -48.549 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -560.233423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.233423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.643699 (E_RNA) where: Base-Base interactions energy: -384.990 where: short stacking energy: -175.139 Base-Backbone interact. energy: -0.410 local terms energy: -175.244445 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -33.317 flat angles C4'-P-C4' energy: -34.434 flat angles P-C4'-P energy: -26.098 tors. eta vs tors. theta energy: -54.006 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -558.509393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.509393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.789210 (E_RNA) where: Base-Base interactions energy: -385.029 where: short stacking energy: -167.669 Base-Backbone interact. energy: -0.252 local terms energy: -173.508262 where: bonds (distance) C4'-P energy: -26.684 bonds (distance) P-C4' energy: -33.650 flat angles C4'-P-C4' energy: -37.586 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -51.337 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -516.176748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.176748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.548366 (E_RNA) where: Base-Base interactions energy: -346.248 where: short stacking energy: -152.017 Base-Backbone interact. energy: -0.242 local terms energy: -170.058790 where: bonds (distance) C4'-P energy: -33.649 bonds (distance) P-C4' energy: -31.087 flat angles C4'-P-C4' energy: -36.561 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -47.016 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -379.611203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.611203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.856130 (E_RNA) where: Base-Base interactions energy: -234.831 where: short stacking energy: -121.316 Base-Backbone interact. energy: -0.467 local terms energy: -144.557325 where: bonds (distance) C4'-P energy: -30.666 bonds (distance) P-C4' energy: -30.831 flat angles C4'-P-C4' energy: -33.764 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -28.690 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -491.782920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.782920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.887349 (E_RNA) where: Base-Base interactions energy: -333.888 where: short stacking energy: -135.545 Base-Backbone interact. energy: 0.401 local terms energy: -158.399773 where: bonds (distance) C4'-P energy: -27.147 bonds (distance) P-C4' energy: -34.759 flat angles C4'-P-C4' energy: -35.223 flat angles P-C4'-P energy: -27.434 tors. eta vs tors. theta energy: -33.837 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -370.627748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.627748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.973197 (E_RNA) where: Base-Base interactions energy: -231.809 where: short stacking energy: -110.633 Base-Backbone interact. energy: -0.044 local terms energy: -139.120448 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -32.667 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: -30.072 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -344.354736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.354736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.809955 (E_RNA) where: Base-Base interactions energy: -223.778 where: short stacking energy: -115.215 Base-Backbone interact. energy: 1.167 local terms energy: -122.199342 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -32.123 flat angles C4'-P-C4' energy: -23.675 flat angles P-C4'-P energy: -15.005 tors. eta vs tors. theta energy: -26.772 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: 9, replica: 8 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -333.186836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.186836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.491505 (E_RNA) where: Base-Base interactions energy: -212.269 where: short stacking energy: -95.780 Base-Backbone interact. energy: -0.403 local terms energy: -120.818731 where: bonds (distance) C4'-P energy: -33.603 bonds (distance) P-C4' energy: -27.587 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -12.923 tors. eta vs tors. theta energy: -17.472 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: 10, replica: 1 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -332.190667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.190667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.234778 (E_RNA) where: Base-Base interactions energy: -217.634 where: short stacking energy: -100.604 Base-Backbone interact. energy: 0.166 local terms energy: -114.766822 where: bonds (distance) C4'-P energy: -22.412 bonds (distance) P-C4' energy: -21.135 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -11.263 tors. eta vs tors. theta energy: -30.059 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -557.143941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.143941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.365516 (E_RNA) where: Base-Base interactions energy: -384.202 where: short stacking energy: -175.093 Base-Backbone interact. energy: -0.277 local terms energy: -172.887411 where: bonds (distance) C4'-P energy: -32.752 bonds (distance) P-C4' energy: -29.588 flat angles C4'-P-C4' energy: -34.601 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -53.834 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -547.853524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.853524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.936132 (E_RNA) where: Base-Base interactions energy: -365.139 where: short stacking energy: -152.327 Base-Backbone interact. energy: -0.285 local terms energy: -182.512217 where: bonds (distance) C4'-P energy: -34.721 bonds (distance) P-C4' energy: -36.041 flat angles C4'-P-C4' energy: -36.786 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -50.585 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -531.674553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.674553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.729139 (E_RNA) where: Base-Base interactions energy: -360.805 where: short stacking energy: -167.140 Base-Backbone interact. energy: -0.301 local terms energy: -170.623428 where: bonds (distance) C4'-P energy: -28.399 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -39.290 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -51.487 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -523.782975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.782975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.301270 (E_RNA) where: Base-Base interactions energy: -367.041 where: short stacking energy: -163.525 Base-Backbone interact. energy: -0.591 local terms energy: -158.669603 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -37.240 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -12.984 tors. eta vs tors. theta energy: -48.013 Dist. restrs. and SS energy: 2.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -488.476403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.476403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.584279 (E_RNA) where: Base-Base interactions energy: -327.066 where: short stacking energy: -139.024 Base-Backbone interact. energy: 0.504 local terms energy: -162.021768 where: bonds (distance) C4'-P energy: -32.797 bonds (distance) P-C4' energy: -28.094 flat angles C4'-P-C4' energy: -40.637 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -40.123 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -377.678197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.678197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.765494 (E_RNA) where: Base-Base interactions energy: -241.779 where: short stacking energy: -117.798 Base-Backbone interact. energy: 2.479 local terms energy: -138.465719 where: bonds (distance) C4'-P energy: -29.853 bonds (distance) P-C4' energy: -30.020 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -25.339 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: 7, replica: 2 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -344.954996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.954996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.371930 (E_RNA) where: Base-Base interactions energy: -219.109 where: short stacking energy: -89.724 Base-Backbone interact. energy: -0.807 local terms energy: -125.456219 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -15.260 tors. eta vs tors. theta energy: -25.078 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -349.303718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.303718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.450839 (E_RNA) where: Base-Base interactions energy: -231.709 where: short stacking energy: -99.941 Base-Backbone interact. energy: -0.364 local terms energy: -117.377719 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -32.067 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -14.606 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: 9, replica: 1 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -356.715550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.715550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.064616 (E_RNA) where: Base-Base interactions energy: -211.353 where: short stacking energy: -98.565 Base-Backbone interact. energy: -0.387 local terms energy: -145.324612 where: bonds (distance) C4'-P energy: -28.071 bonds (distance) P-C4' energy: -38.768 flat angles C4'-P-C4' energy: -35.938 flat angles P-C4'-P energy: -16.160 tors. eta vs tors. theta energy: -26.388 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -329.958652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.958652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.231450 (E_RNA) where: Base-Base interactions energy: -206.550 where: short stacking energy: -94.815 Base-Backbone interact. energy: 2.129 local terms energy: -125.810709 where: bonds (distance) C4'-P energy: -30.484 bonds (distance) P-C4' energy: -32.513 flat angles C4'-P-C4' energy: -23.395 flat angles P-C4'-P energy: -16.179 tors. eta vs tors. theta energy: -23.239 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: 1, replica: 3 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -560.071473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.071473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.147664 (E_RNA) where: Base-Base interactions energy: -365.973 where: short stacking energy: -176.281 Base-Backbone interact. energy: -0.239 local terms energy: -193.935187 where: bonds (distance) C4'-P energy: -39.190 bonds (distance) P-C4' energy: -35.053 flat angles C4'-P-C4' energy: -41.879 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -53.406 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: 6 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -542.627908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.627908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.978790 (E_RNA) where: Base-Base interactions energy: -361.918 where: short stacking energy: -160.618 Base-Backbone interact. energy: 0.721 local terms energy: -181.781388 where: bonds (distance) C4'-P energy: -31.261 bonds (distance) P-C4' energy: -39.362 flat angles C4'-P-C4' energy: -40.075 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -46.910 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: 9 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -541.705254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.705254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.809311 (E_RNA) where: Base-Base interactions energy: -362.108 where: short stacking energy: -159.254 Base-Backbone interact. energy: -0.790 local terms energy: -178.911011 where: bonds (distance) C4'-P energy: -31.798 bonds (distance) P-C4' energy: -36.811 flat angles C4'-P-C4' energy: -33.911 flat angles P-C4'-P energy: -27.688 tors. eta vs tors. theta energy: -48.703 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -533.996561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.996561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.069306 (E_RNA) where: Base-Base interactions energy: -353.454 where: short stacking energy: -155.178 Base-Backbone interact. energy: -0.038 local terms energy: -180.576397 where: bonds (distance) C4'-P energy: -36.030 bonds (distance) P-C4' energy: -33.523 flat angles C4'-P-C4' energy: -37.491 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -48.406 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -495.262532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.262532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.381996 (E_RNA) where: Base-Base interactions energy: -330.871 where: short stacking energy: -150.533 Base-Backbone interact. energy: -0.069 local terms energy: -164.442337 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -37.476 flat angles C4'-P-C4' energy: -32.819 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -44.922 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: 2 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -360.425912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.425912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.457608 (E_RNA) where: Base-Base interactions energy: -215.590 where: short stacking energy: -92.955 Base-Backbone interact. energy: -0.714 local terms energy: -144.153493 where: bonds (distance) C4'-P energy: -33.799 bonds (distance) P-C4' energy: -31.796 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -26.145 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -373.263435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.263435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.387373 (E_RNA) where: Base-Base interactions energy: -249.742 where: short stacking energy: -108.496 Base-Backbone interact. energy: 0.148 local terms energy: -123.792786 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -13.470 tors. eta vs tors. theta energy: -20.397 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -372.141400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.141400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.582139 (E_RNA) where: Base-Base interactions energy: -239.464 where: short stacking energy: -114.200 Base-Backbone interact. energy: -0.341 local terms energy: -132.777775 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -38.791 flat angles P-C4'-P energy: -15.678 tors. eta vs tors. theta energy: -25.375 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: 10 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -360.217926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.217926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.365594 (E_RNA) where: Base-Base interactions energy: -219.789 where: short stacking energy: -117.007 Base-Backbone interact. energy: -0.072 local terms energy: -140.505290 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -28.594 tors. eta vs tors. theta energy: -30.504 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -338.343850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.343850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.371775 (E_RNA) where: Base-Base interactions energy: -216.345 where: short stacking energy: -99.482 Base-Backbone interact. energy: -0.290 local terms energy: -121.736835 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -27.893 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -12.487 tors. eta vs tors. theta energy: -22.922 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -556.964577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.964577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.530419 (E_RNA) where: Base-Base interactions energy: -373.799 where: short stacking energy: -169.138 Base-Backbone interact. energy: -0.187 local terms energy: -183.544300 where: bonds (distance) C4'-P energy: -33.008 bonds (distance) P-C4' energy: -33.779 flat angles C4'-P-C4' energy: -35.456 flat angles P-C4'-P energy: -29.693 tors. eta vs tors. theta energy: -51.608 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -547.629951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.629951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.129418 (E_RNA) where: Base-Base interactions energy: -369.940 where: short stacking energy: -165.850 Base-Backbone interact. energy: -0.336 local terms energy: -177.853330 where: bonds (distance) C4'-P energy: -30.262 bonds (distance) P-C4' energy: -33.831 flat angles C4'-P-C4' energy: -41.729 flat angles P-C4'-P energy: -25.804 tors. eta vs tors. theta energy: -46.226 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: 3, replica: 9 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -520.538229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.538229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.538229 (E_RNA) where: Base-Base interactions energy: -357.753 where: short stacking energy: -154.619 Base-Backbone interact. energy: 1.224 local terms energy: -164.009511 where: bonds (distance) C4'-P energy: -28.978 bonds (distance) P-C4' energy: -34.937 flat angles C4'-P-C4' energy: -39.768 flat angles P-C4'-P energy: -16.171 tors. eta vs tors. theta energy: -44.156 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: 4, replica: 4 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -513.186521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.186521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.475198 (E_RNA) where: Base-Base interactions energy: -351.803 where: short stacking energy: -151.110 Base-Backbone interact. energy: -0.018 local terms energy: -161.654142 where: bonds (distance) C4'-P energy: -30.176 bonds (distance) P-C4' energy: -32.091 flat angles C4'-P-C4' energy: -34.183 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -46.936 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -513.602777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.602777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.707994 (E_RNA) where: Base-Base interactions energy: -342.049 where: short stacking energy: -146.619 Base-Backbone interact. energy: -0.027 local terms energy: -171.632597 where: bonds (distance) C4'-P energy: -33.197 bonds (distance) P-C4' energy: -33.429 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -50.990 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -381.108768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.108768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.410695 (E_RNA) where: Base-Base interactions energy: -243.562 where: short stacking energy: -118.425 Base-Backbone interact. energy: -0.382 local terms energy: -137.466035 where: bonds (distance) C4'-P energy: -34.241 bonds (distance) P-C4' energy: -27.346 flat angles C4'-P-C4' energy: -25.107 flat angles P-C4'-P energy: -26.189 tors. eta vs tors. theta energy: -24.583 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: 7, replica: 1 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -361.673104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.673104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.692584 (E_RNA) where: Base-Base interactions energy: -230.042 where: short stacking energy: -104.949 Base-Backbone interact. energy: -0.425 local terms energy: -131.225299 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -30.301 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -22.671 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -346.345542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.345542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.507317 (E_RNA) where: Base-Base interactions energy: -225.229 where: short stacking energy: -95.168 Base-Backbone interact. energy: -1.437 local terms energy: -119.841164 where: bonds (distance) C4'-P energy: -24.982 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -16.783 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: 8 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -333.019712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.019712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.317307 (E_RNA) where: Base-Base interactions energy: -213.778 where: short stacking energy: -98.914 Base-Backbone interact. energy: -0.551 local terms energy: -118.988836 where: bonds (distance) C4'-P energy: -20.991 bonds (distance) P-C4' energy: -30.782 flat angles C4'-P-C4' energy: -26.722 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -20.805 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: 10, replica: 10 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -331.661985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.661985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.844141 (E_RNA) where: Base-Base interactions energy: -211.478 where: short stacking energy: -94.804 Base-Backbone interact. energy: -0.077 local terms energy: -120.289487 where: bonds (distance) C4'-P energy: -25.537 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -19.281 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: 1, replica: 6 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -565.306646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.306646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.315193 (E_RNA) where: Base-Base interactions energy: -373.859 where: short stacking energy: -178.553 Base-Backbone interact. energy: -0.045 local terms energy: -191.411150 where: bonds (distance) C4'-P energy: -32.753 bonds (distance) P-C4' energy: -36.166 flat angles C4'-P-C4' energy: -37.938 flat angles P-C4'-P energy: -29.946 tors. eta vs tors. theta energy: -54.609 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -545.217211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.217211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.366969 (E_RNA) where: Base-Base interactions energy: -367.997 where: short stacking energy: -166.323 Base-Backbone interact. energy: -0.058 local terms energy: -177.312429 where: bonds (distance) C4'-P energy: -32.619 bonds (distance) P-C4' energy: -36.596 flat angles C4'-P-C4' energy: -36.376 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -48.464 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -517.810618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.810618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.957991 (E_RNA) where: Base-Base interactions energy: -343.791 where: short stacking energy: -157.151 Base-Backbone interact. energy: -0.021 local terms energy: -174.145593 where: bonds (distance) C4'-P energy: -34.185 bonds (distance) P-C4' energy: -36.342 flat angles C4'-P-C4' energy: -37.553 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -44.643 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -526.061052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.061052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.117009 (E_RNA) where: Base-Base interactions energy: -368.098 where: short stacking energy: -156.727 Base-Backbone interact. energy: -0.359 local terms energy: -157.660589 where: bonds (distance) C4'-P energy: -30.037 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -46.912 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -507.664295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.664295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.720696 (E_RNA) where: Base-Base interactions energy: -339.076 where: short stacking energy: -149.561 Base-Backbone interact. energy: -0.446 local terms energy: -168.198602 where: bonds (distance) C4'-P energy: -35.743 bonds (distance) P-C4' energy: -31.193 flat angles C4'-P-C4' energy: -37.272 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -44.458 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -386.457097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.457097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.528629 (E_RNA) where: Base-Base interactions energy: -250.776 where: short stacking energy: -128.450 Base-Backbone interact. energy: 0.852 local terms energy: -136.604577 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -31.566 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -27.878 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -363.204261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.204261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.221364 (E_RNA) where: Base-Base interactions energy: -226.950 where: short stacking energy: -123.332 Base-Backbone interact. energy: -0.152 local terms energy: -137.119551 where: bonds (distance) C4'-P energy: -33.809 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -27.059 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: -30.073 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -356.808432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.808432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.970952 (E_RNA) where: Base-Base interactions energy: -219.814 where: short stacking energy: -111.715 Base-Backbone interact. energy: -0.243 local terms energy: -136.913303 where: bonds (distance) C4'-P energy: -26.544 bonds (distance) P-C4' energy: -38.180 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -19.630 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -339.757650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.757650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.088850 (E_RNA) where: Base-Base interactions energy: -218.394 where: short stacking energy: -94.266 Base-Backbone interact. energy: -1.095 local terms energy: -120.600088 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -34.641 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -15.007 tors. eta vs tors. theta energy: -17.688 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -328.602099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.602099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.678387 (E_RNA) where: Base-Base interactions energy: -194.286 where: short stacking energy: -85.554 Base-Backbone interact. energy: -0.377 local terms energy: -135.014609 where: bonds (distance) C4'-P energy: -28.708 bonds (distance) P-C4' energy: -31.072 flat angles C4'-P-C4' energy: -34.404 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -21.229 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -559.927563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.927563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.107453 (E_RNA) where: Base-Base interactions energy: -385.162 where: short stacking energy: -174.620 Base-Backbone interact. energy: -0.132 local terms energy: -174.814354 where: bonds (distance) C4'-P energy: -26.962 bonds (distance) P-C4' energy: -29.727 flat angles C4'-P-C4' energy: -39.604 flat angles P-C4'-P energy: -29.509 tors. eta vs tors. theta energy: -49.012 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -571.739730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.739730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.016799 (E_RNA) where: Base-Base interactions energy: -378.389 where: short stacking energy: -181.342 Base-Backbone interact. energy: -0.052 local terms energy: -193.576294 where: bonds (distance) C4'-P energy: -35.578 bonds (distance) P-C4' energy: -35.305 flat angles C4'-P-C4' energy: -35.264 flat angles P-C4'-P energy: -29.034 tors. eta vs tors. theta energy: -58.396 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -534.809659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.809659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.116392 (E_RNA) where: Base-Base interactions energy: -366.337 where: short stacking energy: -156.831 Base-Backbone interact. energy: -0.109 local terms energy: -168.671123 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -33.937 flat angles C4'-P-C4' energy: -34.012 flat angles P-C4'-P energy: -26.510 tors. eta vs tors. theta energy: -51.001 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: 5 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -515.088725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.088725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.118085 (E_RNA) where: Base-Base interactions energy: -353.218 where: short stacking energy: -147.306 Base-Backbone interact. energy: 1.449 local terms energy: -163.349143 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -30.775 flat angles C4'-P-C4' energy: -38.738 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -48.662 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -510.990053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.990053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.116233 (E_RNA) where: Base-Base interactions energy: -346.355 where: short stacking energy: -156.001 Base-Backbone interact. energy: -0.151 local terms energy: -164.609464 where: bonds (distance) C4'-P energy: -27.823 bonds (distance) P-C4' energy: -35.665 flat angles C4'-P-C4' energy: -36.877 flat angles P-C4'-P energy: -17.271 tors. eta vs tors. theta energy: -46.973 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: 6, replica: 2 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -373.165095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.165095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.440619 (E_RNA) where: Base-Base interactions energy: -247.168 where: short stacking energy: -128.570 Base-Backbone interact. energy: -0.929 local terms energy: -125.343614 where: bonds (distance) C4'-P energy: -24.183 bonds (distance) P-C4' energy: -31.053 flat angles C4'-P-C4' energy: -26.092 flat angles P-C4'-P energy: -11.865 tors. eta vs tors. theta energy: -32.150 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -359.784140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.784140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.232331 (E_RNA) where: Base-Base interactions energy: -221.575 where: short stacking energy: -111.373 Base-Backbone interact. energy: -0.005 local terms energy: -138.652311 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -34.302 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -22.623 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -343.878079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.878079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.146097 (E_RNA) where: Base-Base interactions energy: -213.029 where: short stacking energy: -82.017 Base-Backbone interact. energy: -1.753 local terms energy: -129.363821 where: bonds (distance) C4'-P energy: -35.082 bonds (distance) P-C4' energy: -30.155 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -15.261 tors. eta vs tors. theta energy: -17.463 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: 9, replica: 10 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -336.201576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.201576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.927798 (E_RNA) where: Base-Base interactions energy: -197.889 where: short stacking energy: -89.304 Base-Backbone interact. energy: -0.451 local terms energy: -139.588231 where: bonds (distance) C4'-P energy: -35.110 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -34.368 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -22.516 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: 10, replica: 7 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -319.285502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.285502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.222678 (E_RNA) where: Base-Base interactions energy: -201.665 where: short stacking energy: -88.560 Base-Backbone interact. energy: 1.239 local terms energy: -121.797047 where: bonds (distance) C4'-P energy: -30.554 bonds (distance) P-C4' energy: -32.640 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -11.285 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: 1, replica: 3 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -564.763153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.763153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.858318 (E_RNA) where: Base-Base interactions energy: -392.822 where: short stacking energy: -176.658 Base-Backbone interact. energy: -0.079 local terms energy: -171.957138 where: bonds (distance) C4'-P energy: -27.277 bonds (distance) P-C4' energy: -34.073 flat angles C4'-P-C4' energy: -39.438 flat angles P-C4'-P energy: -26.915 tors. eta vs tors. theta energy: -44.254 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: 9 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -549.823923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.823923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.018035 (E_RNA) where: Base-Base interactions energy: -377.050 where: short stacking energy: -157.165 Base-Backbone interact. energy: -0.394 local terms energy: -172.573773 where: bonds (distance) C4'-P energy: -29.490 bonds (distance) P-C4' energy: -33.296 flat angles C4'-P-C4' energy: -37.698 flat angles P-C4'-P energy: -26.612 tors. eta vs tors. theta energy: -45.478 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: 6 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -540.341156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.341156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.541289 (E_RNA) where: Base-Base interactions energy: -355.167 where: short stacking energy: -168.058 Base-Backbone interact. energy: -0.068 local terms energy: -185.305673 where: bonds (distance) C4'-P energy: -36.474 bonds (distance) P-C4' energy: -36.529 flat angles C4'-P-C4' energy: -35.860 flat angles P-C4'-P energy: -26.065 tors. eta vs tors. theta energy: -50.378 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -523.843303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.843303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.138279 (E_RNA) where: Base-Base interactions energy: -362.488 where: short stacking energy: -152.162 Base-Backbone interact. energy: -0.195 local terms energy: -161.455615 where: bonds (distance) C4'-P energy: -33.749 bonds (distance) P-C4' energy: -32.769 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: -43.139 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -500.692560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.692560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.724227 (E_RNA) where: Base-Base interactions energy: -354.237 where: short stacking energy: -145.945 Base-Backbone interact. energy: -0.035 local terms energy: -146.452912 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -31.945 flat angles C4'-P-C4' energy: -25.527 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -39.851 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -384.290415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.290415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.428915 (E_RNA) where: Base-Base interactions energy: -243.770 where: short stacking energy: -98.344 Base-Backbone interact. energy: -0.396 local terms energy: -140.262725 where: bonds (distance) C4'-P energy: -29.898 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -33.827 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -25.161 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: 7, replica: 2 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -386.857102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.857102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.857102 (E_RNA) where: Base-Base interactions energy: -252.956 where: short stacking energy: -112.454 Base-Backbone interact. energy: -0.339 local terms energy: -133.561891 where: bonds (distance) C4'-P energy: -24.846 bonds (distance) P-C4' energy: -34.871 flat angles C4'-P-C4' energy: -24.584 flat angles P-C4'-P energy: -26.762 tors. eta vs tors. theta energy: -22.499 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: 8, replica: 10 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -338.472548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.472548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.846034 (E_RNA) where: Base-Base interactions energy: -207.494 where: short stacking energy: -93.349 Base-Backbone interact. energy: -0.297 local terms energy: -131.055148 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -31.329 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -19.218 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: 9, replica: 1 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -338.906404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.906404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.219022 (E_RNA) where: Base-Base interactions energy: -214.220 where: short stacking energy: -88.146 Base-Backbone interact. energy: -0.460 local terms energy: -124.539029 where: bonds (distance) C4'-P energy: -19.324 bonds (distance) P-C4' energy: -37.103 flat angles C4'-P-C4' energy: -28.865 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -16.100 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -327.898642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.898642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.124370 (E_RNA) where: Base-Base interactions energy: -200.500 where: short stacking energy: -90.850 Base-Backbone interact. energy: -1.446 local terms energy: -128.178683 where: bonds (distance) C4'-P energy: -29.919 bonds (distance) P-C4' energy: -30.434 flat angles C4'-P-C4' energy: -32.872 flat angles P-C4'-P energy: -11.583 tors. eta vs tors. theta energy: -23.371 Dist. restrs. and SS energy: 2.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -554.786503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.786503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.003697 (E_RNA) where: Base-Base interactions energy: -372.922 where: short stacking energy: -173.208 Base-Backbone interact. energy: -0.066 local terms energy: -182.016147 where: bonds (distance) C4'-P energy: -32.267 bonds (distance) P-C4' energy: -39.084 flat angles C4'-P-C4' energy: -39.508 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -49.674 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: 3 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -574.932858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.932858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.162738 (E_RNA) where: Base-Base interactions energy: -389.412 where: short stacking energy: -184.378 Base-Backbone interact. energy: -0.325 local terms energy: -185.426147 where: bonds (distance) C4'-P energy: -31.977 bonds (distance) P-C4' energy: -32.239 flat angles C4'-P-C4' energy: -36.534 flat angles P-C4'-P energy: -28.827 tors. eta vs tors. theta energy: -55.849 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -538.507895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.507895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.652742 (E_RNA) where: Base-Base interactions energy: -365.361 where: short stacking energy: -166.865 Base-Backbone interact. energy: -0.505 local terms energy: -172.786412 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -36.334 flat angles C4'-P-C4' energy: -39.201 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -45.312 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: 4 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -522.512005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.512005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.678087 (E_RNA) where: Base-Base interactions energy: -359.916 where: short stacking energy: -161.765 Base-Backbone interact. energy: 0.065 local terms energy: -162.827351 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -33.958 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -48.634 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -499.082302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.082302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.563753 (E_RNA) where: Base-Base interactions energy: -342.195 where: short stacking energy: -153.326 Base-Backbone interact. energy: 0.824 local terms energy: -158.193003 where: bonds (distance) C4'-P energy: -30.028 bonds (distance) P-C4' energy: -29.090 flat angles C4'-P-C4' energy: -37.675 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -41.877 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -374.774291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.774291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.243363 (E_RNA) where: Base-Base interactions energy: -235.569 where: short stacking energy: -99.844 Base-Backbone interact. energy: -0.123 local terms energy: -139.551646 where: bonds (distance) C4'-P energy: -32.656 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -38.399 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -20.848 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: 7, replica: 10 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -349.983655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.983655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.989480 (E_RNA) where: Base-Base interactions energy: -219.134 where: short stacking energy: -102.786 Base-Backbone interact. energy: 0.038 local terms energy: -130.893524 where: bonds (distance) C4'-P energy: -32.299 bonds (distance) P-C4' energy: -34.738 flat angles C4'-P-C4' energy: -26.602 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -18.271 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -366.797100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.797100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.158054 (E_RNA) where: Base-Base interactions energy: -241.118 where: short stacking energy: -102.982 Base-Backbone interact. energy: 0.201 local terms energy: -126.241401 where: bonds (distance) C4'-P energy: -30.662 bonds (distance) P-C4' energy: -34.354 flat angles C4'-P-C4' energy: -23.152 flat angles P-C4'-P energy: -13.576 tors. eta vs tors. theta energy: -24.497 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -354.063243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.063243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.135810 (E_RNA) where: Base-Base interactions energy: -217.643 where: short stacking energy: -89.461 Base-Backbone interact. energy: -0.487 local terms energy: -136.005680 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -33.485 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -25.409 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: 10, replica: 7 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -320.606064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.606064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.718267 (E_RNA) where: Base-Base interactions energy: -195.574 where: short stacking energy: -82.955 Base-Backbone interact. energy: 0.180 local terms energy: -125.324134 where: bonds (distance) C4'-P energy: -22.448 bonds (distance) P-C4' energy: -30.401 flat angles C4'-P-C4' energy: -36.837 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -14.701 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: 1, replica: 9 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -573.599037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.599037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.674883 (E_RNA) where: Base-Base interactions energy: -387.291 where: short stacking energy: -176.475 Base-Backbone interact. energy: -0.262 local terms energy: -186.121440 where: bonds (distance) C4'-P energy: -28.936 bonds (distance) P-C4' energy: -36.654 flat angles C4'-P-C4' energy: -40.060 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -55.056 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: 3 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -564.396551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.396551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.477131 (E_RNA) where: Base-Base interactions energy: -373.493 where: short stacking energy: -170.461 Base-Backbone interact. energy: -0.518 local terms energy: -190.466474 where: bonds (distance) C4'-P energy: -31.481 bonds (distance) P-C4' energy: -36.763 flat angles C4'-P-C4' energy: -40.164 flat angles P-C4'-P energy: -29.955 tors. eta vs tors. theta energy: -52.104 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -532.600921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.600921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.786262 (E_RNA) where: Base-Base interactions energy: -357.097 where: short stacking energy: -162.216 Base-Backbone interact. energy: -0.010 local terms energy: -175.680013 where: bonds (distance) C4'-P energy: -35.555 bonds (distance) P-C4' energy: -32.303 flat angles C4'-P-C4' energy: -35.367 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -48.232 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -532.058197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.058197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.531092 (E_RNA) where: Base-Base interactions energy: -362.943 where: short stacking energy: -163.612 Base-Backbone interact. energy: 1.221 local terms energy: -170.809586 where: bonds (distance) C4'-P energy: -31.561 bonds (distance) P-C4' energy: -31.898 flat angles C4'-P-C4' energy: -35.672 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -47.071 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -510.057502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.057502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.127294 (E_RNA) where: Base-Base interactions energy: -362.039 where: short stacking energy: -159.850 Base-Backbone interact. energy: -0.674 local terms energy: -147.414668 where: bonds (distance) C4'-P energy: -24.254 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -25.769 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -48.448 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: 6, replica: 8 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -392.650968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.650968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.879185 (E_RNA) where: Base-Base interactions energy: -249.983 where: short stacking energy: -127.080 Base-Backbone interact. energy: -0.192 local terms energy: -142.703795 where: bonds (distance) C4'-P energy: -26.506 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -34.577 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -355.580431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.580431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.749099 (E_RNA) where: Base-Base interactions energy: -224.495 where: short stacking energy: -110.746 Base-Backbone interact. energy: -0.311 local terms energy: -130.942171 where: bonds (distance) C4'-P energy: -25.376 bonds (distance) P-C4' energy: -23.900 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -28.656 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -347.170898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.170898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.589941 (E_RNA) where: Base-Base interactions energy: -216.359 where: short stacking energy: -102.215 Base-Backbone interact. energy: -0.251 local terms energy: -130.979922 where: bonds (distance) C4'-P energy: -29.769 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -22.568 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: 9, replica: 2 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -322.899499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.899499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.831611 (E_RNA) where: Base-Base interactions energy: -194.746 where: short stacking energy: -80.191 Base-Backbone interact. energy: 0.003 local terms energy: -129.088594 where: bonds (distance) C4'-P energy: -36.942 bonds (distance) P-C4' energy: -27.890 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -12.916 tors. eta vs tors. theta energy: -18.303 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -343.191476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.191476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.261087 (E_RNA) where: Base-Base interactions energy: -226.575 where: short stacking energy: -96.470 Base-Backbone interact. energy: -0.177 local terms energy: -116.509298 where: bonds (distance) C4'-P energy: -21.343 bonds (distance) P-C4' energy: -31.073 flat angles C4'-P-C4' energy: -27.457 flat angles P-C4'-P energy: -15.728 tors. eta vs tors. theta energy: -20.909 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: 1, replica: 3 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -576.881448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.881448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.887349 (E_RNA) where: Base-Base interactions energy: -379.495 where: short stacking energy: -184.137 Base-Backbone interact. energy: -0.338 local terms energy: -197.054587 where: bonds (distance) C4'-P energy: -35.289 bonds (distance) P-C4' energy: -38.762 flat angles C4'-P-C4' energy: -39.645 flat angles P-C4'-P energy: -25.634 tors. eta vs tors. theta energy: -57.725 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -543.059002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.059002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.059002 (E_RNA) where: Base-Base interactions energy: -369.407 where: short stacking energy: -159.322 Base-Backbone interact. energy: -0.017 local terms energy: -173.634577 where: bonds (distance) C4'-P energy: -34.022 bonds (distance) P-C4' energy: -34.661 flat angles C4'-P-C4' energy: -35.672 flat angles P-C4'-P energy: -26.689 tors. eta vs tors. theta energy: -42.591 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -536.500193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.500193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.530467 (E_RNA) where: Base-Base interactions energy: -352.679 where: short stacking energy: -169.318 Base-Backbone interact. energy: -0.032 local terms energy: -183.819210 where: bonds (distance) C4'-P energy: -36.477 bonds (distance) P-C4' energy: -35.496 flat angles C4'-P-C4' energy: -38.254 flat angles P-C4'-P energy: -24.933 tors. eta vs tors. theta energy: -48.659 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -519.485697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.485697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.542423 (E_RNA) where: Base-Base interactions energy: -362.605 where: short stacking energy: -145.611 Base-Backbone interact. energy: 1.597 local terms energy: -158.534324 where: bonds (distance) C4'-P energy: -28.952 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -26.111 tors. eta vs tors. theta energy: -42.059 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -482.652237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.652237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.743400 (E_RNA) where: Base-Base interactions energy: -323.996 where: short stacking energy: -132.929 Base-Backbone interact. energy: -0.136 local terms energy: -158.611552 where: bonds (distance) C4'-P energy: -27.905 bonds (distance) P-C4' energy: -36.904 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -39.689 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -380.026888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.026888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.027792 (E_RNA) where: Base-Base interactions energy: -248.247 where: short stacking energy: -104.436 Base-Backbone interact. energy: -0.094 local terms energy: -131.687378 where: bonds (distance) C4'-P energy: -31.685 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -23.169 Dist. restrs. and SS energy: 0.001 (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: 10 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -359.468642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.468642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.746622 (E_RNA) where: Base-Base interactions energy: -221.394 where: short stacking energy: -99.981 Base-Backbone interact. energy: -0.018 local terms energy: -138.335272 where: bonds (distance) C4'-P energy: -31.932 bonds (distance) P-C4' energy: -33.785 flat angles C4'-P-C4' energy: -17.634 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -31.189 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: 8, replica: 1 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -359.130788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.130788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.186917 (E_RNA) where: Base-Base interactions energy: -222.682 where: short stacking energy: -105.355 Base-Backbone interact. energy: -0.168 local terms energy: -136.336795 where: bonds (distance) C4'-P energy: -39.963 bonds (distance) P-C4' energy: -23.706 flat angles C4'-P-C4' energy: -22.576 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -27.874 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -341.689980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.689980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.014754 (E_RNA) where: Base-Base interactions energy: -216.514 where: short stacking energy: -95.079 Base-Backbone interact. energy: 0.406 local terms energy: -125.906952 where: bonds (distance) C4'-P energy: -28.790 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -11.676 tors. eta vs tors. theta energy: -26.374 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: 10, replica: 2 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -339.943220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.943220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.686180 (E_RNA) where: Base-Base interactions energy: -205.335 where: short stacking energy: -94.472 Base-Backbone interact. energy: -2.144 local terms energy: -133.206962 where: bonds (distance) C4'-P energy: -31.286 bonds (distance) P-C4' energy: -30.806 flat angles C4'-P-C4' energy: -27.750 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -24.234 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -562.046081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.046081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.142413 (E_RNA) where: Base-Base interactions energy: -376.774 where: short stacking energy: -174.397 Base-Backbone interact. energy: 0.422 local terms energy: -185.790353 where: bonds (distance) C4'-P energy: -31.969 bonds (distance) P-C4' energy: -30.316 flat angles C4'-P-C4' energy: -39.240 flat angles P-C4'-P energy: -28.141 tors. eta vs tors. theta energy: -56.125 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: 9 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -553.319336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.319336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.457713 (E_RNA) where: Base-Base interactions energy: -380.378 where: short stacking energy: -181.580 Base-Backbone interact. energy: 0.377 local terms energy: -173.455889 where: bonds (distance) C4'-P energy: -27.126 bonds (distance) P-C4' energy: -34.714 flat angles C4'-P-C4' energy: -36.679 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -51.012 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -540.441924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.441924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.727646 (E_RNA) where: Base-Base interactions energy: -370.971 where: short stacking energy: -162.198 Base-Backbone interact. energy: -0.076 local terms energy: -169.680354 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -31.615 flat angles C4'-P-C4' energy: -38.954 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -48.287 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -518.093925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.093925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.238632 (E_RNA) where: Base-Base interactions energy: -359.097 where: short stacking energy: -149.584 Base-Backbone interact. energy: -0.367 local terms energy: -158.774850 where: bonds (distance) C4'-P energy: -30.311 bonds (distance) P-C4' energy: -29.267 flat angles C4'-P-C4' energy: -34.300 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -44.443 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: 4 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -499.534030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.534030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.981277 (E_RNA) where: Base-Base interactions energy: -349.761 where: short stacking energy: -140.860 Base-Backbone interact. energy: -0.881 local terms energy: -149.338620 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -30.514 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -43.863 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: 6, replica: 8 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -401.096990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.096990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.410862 (E_RNA) where: Base-Base interactions energy: -247.402 where: short stacking energy: -139.513 Base-Backbone interact. energy: -0.329 local terms energy: -153.680276 where: bonds (distance) C4'-P energy: -29.538 bonds (distance) P-C4' energy: -31.616 flat angles C4'-P-C4' energy: -36.071 flat angles P-C4'-P energy: -16.198 tors. eta vs tors. theta energy: -40.258 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -372.440795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.440795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.571579 (E_RNA) where: Base-Base interactions energy: -234.896 where: short stacking energy: -116.917 Base-Backbone interact. energy: -1.352 local terms energy: -136.323844 where: bonds (distance) C4'-P energy: -37.104 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -37.162 flat angles P-C4'-P energy: -13.987 tors. eta vs tors. theta energy: -22.528 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: 8, replica: 7 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -361.413231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.413231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.549533 (E_RNA) where: Base-Base interactions energy: -237.496 where: short stacking energy: -98.283 Base-Backbone interact. energy: -0.992 local terms energy: -123.061546 where: bonds (distance) C4'-P energy: -28.248 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -18.236 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: 9, replica: 1 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -343.556795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.556795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.761851 (E_RNA) where: Base-Base interactions energy: -219.741 where: short stacking energy: -100.074 Base-Backbone interact. energy: -0.607 local terms energy: -123.413768 where: bonds (distance) C4'-P energy: -17.280 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -23.434 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: 10, replica: 2 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -332.187606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.187606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.741578 (E_RNA) where: Base-Base interactions energy: -222.194 where: short stacking energy: -109.150 Base-Backbone interact. energy: 0.865 local terms energy: -111.413287 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -33.090 flat angles P-C4'-P energy: -12.111 tors. eta vs tors. theta energy: -21.316 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: 1, replica: 3 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -567.552751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.552751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.590623 (E_RNA) where: Base-Base interactions energy: -371.276 where: short stacking energy: -177.931 Base-Backbone interact. energy: -0.189 local terms energy: -196.125678 where: bonds (distance) C4'-P energy: -34.253 bonds (distance) P-C4' energy: -33.630 flat angles C4'-P-C4' energy: -42.827 flat angles P-C4'-P energy: -29.243 tors. eta vs tors. theta energy: -56.172 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -548.132603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.132603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.297474 (E_RNA) where: Base-Base interactions energy: -372.292 where: short stacking energy: -161.919 Base-Backbone interact. energy: -0.232 local terms energy: -175.773612 where: bonds (distance) C4'-P energy: -33.094 bonds (distance) P-C4' energy: -33.157 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -27.081 tors. eta vs tors. theta energy: -49.267 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -543.814712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.814712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.316888 (E_RNA) where: Base-Base interactions energy: -375.721 where: short stacking energy: -168.217 Base-Backbone interact. energy: 2.722 local terms energy: -171.317521 where: bonds (distance) C4'-P energy: -31.756 bonds (distance) P-C4' energy: -36.890 flat angles C4'-P-C4' energy: -35.390 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -47.262 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: 4, replica: 6 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -523.233700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.233700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.284131 (E_RNA) where: Base-Base interactions energy: -356.957 where: short stacking energy: -160.622 Base-Backbone interact. energy: -0.091 local terms energy: -166.236084 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -32.746 flat angles C4'-P-C4' energy: -34.787 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -47.816 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: 5, replica: 4 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -502.363812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.363812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.795957 (E_RNA) where: Base-Base interactions energy: -341.987 where: short stacking energy: -159.385 Base-Backbone interact. energy: 0.742 local terms energy: -161.550409 where: bonds (distance) C4'-P energy: -30.113 bonds (distance) P-C4' energy: -33.720 flat angles C4'-P-C4' energy: -35.602 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -43.287 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: 8 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -372.812099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.812099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.088304 (E_RNA) where: Base-Base interactions energy: -223.012 where: short stacking energy: -109.383 Base-Backbone interact. energy: 0.109 local terms energy: -150.185659 where: bonds (distance) C4'-P energy: -29.445 bonds (distance) P-C4' energy: -31.922 flat angles C4'-P-C4' energy: -33.964 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -30.191 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -360.906328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.906328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.022476 (E_RNA) where: Base-Base interactions energy: -231.734 where: short stacking energy: -98.681 Base-Backbone interact. energy: -1.423 local terms energy: -127.865433 where: bonds (distance) C4'-P energy: -28.423 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -14.831 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -341.341124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.341124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.669706 (E_RNA) where: Base-Base interactions energy: -223.035 where: short stacking energy: -102.619 Base-Backbone interact. energy: 0.288 local terms energy: -118.922568 where: bonds (distance) C4'-P energy: -26.555 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -11.895 tors. eta vs tors. theta energy: -25.616 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -347.942144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.942144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.673455 (E_RNA) where: Base-Base interactions energy: -224.956 where: short stacking energy: -105.990 Base-Backbone interact. energy: -0.101 local terms energy: -123.616662 where: bonds (distance) C4'-P energy: -25.886 bonds (distance) P-C4' energy: -29.235 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -24.632 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: 10, replica: 2 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -324.014220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.014220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.507486 (E_RNA) where: Base-Base interactions energy: -207.642 where: short stacking energy: -110.535 Base-Backbone interact. energy: -0.372 local terms energy: -116.493354 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -19.566 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -16.397 tors. eta vs tors. theta energy: -25.133 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: 1, replica: 3 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -562.894022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.894022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.214020 (E_RNA) where: Base-Base interactions energy: -371.877 where: short stacking energy: -182.111 Base-Backbone interact. energy: -0.002 local terms energy: -191.334846 where: bonds (distance) C4'-P energy: -36.485 bonds (distance) P-C4' energy: -34.415 flat angles C4'-P-C4' energy: -41.766 flat angles P-C4'-P energy: -27.022 tors. eta vs tors. theta energy: -51.647 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -556.208392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.208392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.253544 (E_RNA) where: Base-Base interactions energy: -382.847 where: short stacking energy: -148.649 Base-Backbone interact. energy: -0.416 local terms energy: -172.990996 where: bonds (distance) C4'-P energy: -36.813 bonds (distance) P-C4' energy: -33.019 flat angles C4'-P-C4' energy: -34.249 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -46.844 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: 3, replica: 9 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -542.035477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.035477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.165959 (E_RNA) where: Base-Base interactions energy: -366.141 where: short stacking energy: -171.955 Base-Backbone interact. energy: -0.107 local terms energy: -175.917725 where: bonds (distance) C4'-P energy: -29.210 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -41.366 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -52.770 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: 495 Temperature: 1.050000 Total energy: -524.602519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.602519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.681202 (E_RNA) where: Base-Base interactions energy: -357.959 where: short stacking energy: -155.891 Base-Backbone interact. energy: -0.696 local terms energy: -166.025975 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -35.921 flat angles C4'-P-C4' energy: -35.732 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -45.419 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: 5, replica: 4 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -497.709712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.709712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.060302 (E_RNA) where: Base-Base interactions energy: -331.248 where: short stacking energy: -142.072 Base-Backbone interact. energy: -0.618 local terms energy: -166.194103 where: bonds (distance) C4'-P energy: -34.123 bonds (distance) P-C4' energy: -32.636 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -26.697 tors. eta vs tors. theta energy: -39.968 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -398.952409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.952409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.997180 (E_RNA) where: Base-Base interactions energy: -255.285 where: short stacking energy: -101.803 Base-Backbone interact. energy: 0.900 local terms energy: -144.612217 where: bonds (distance) C4'-P energy: -32.632 bonds (distance) P-C4' energy: -30.492 flat angles C4'-P-C4' energy: -34.247 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -24.772 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: 7, replica: 8 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -360.970390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.970390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.331892 (E_RNA) where: Base-Base interactions energy: -226.153 where: short stacking energy: -107.969 Base-Backbone interact. energy: -0.809 local terms energy: -134.369540 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -33.058 flat angles C4'-P-C4' energy: -36.060 flat angles P-C4'-P energy: -18.656 tors. eta vs tors. theta energy: -19.689 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -354.242612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.242612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.302398 (E_RNA) where: Base-Base interactions energy: -223.218 where: short stacking energy: -101.743 Base-Backbone interact. energy: 0.338 local terms energy: -131.421714 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -35.370 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -19.552 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: 9, replica: 10 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -335.674190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.674190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.415813 (E_RNA) where: Base-Base interactions energy: -223.811 where: short stacking energy: -102.650 Base-Backbone interact. energy: 0.342 local terms energy: -112.947658 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -32.765 flat angles C4'-P-C4' energy: -26.026 flat angles P-C4'-P energy: -5.707 tors. eta vs tors. theta energy: -21.590 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: 10, replica: 2 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -321.821916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.821916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.458750 (E_RNA) where: Base-Base interactions energy: -192.331 where: short stacking energy: -91.812 Base-Backbone interact. energy: 0.882 local terms energy: -131.010088 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -26.108 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -583.119940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.119940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.163048 (E_RNA) where: Base-Base interactions energy: -402.176 where: short stacking energy: -168.307 Base-Backbone interact. energy: -0.590 local terms energy: -180.397114 where: bonds (distance) C4'-P energy: -32.589 bonds (distance) P-C4' energy: -35.441 flat angles C4'-P-C4' energy: -38.480 flat angles P-C4'-P energy: -26.200 tors. eta vs tors. theta energy: -47.687 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: 3 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -562.031765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.031765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.136824 (E_RNA) where: Base-Base interactions energy: -378.368 where: short stacking energy: -178.158 Base-Backbone interact. energy: 0.607 local terms energy: -184.375584 where: bonds (distance) C4'-P energy: -32.422 bonds (distance) P-C4' energy: -37.965 flat angles C4'-P-C4' energy: -40.418 flat angles P-C4'-P energy: -25.364 tors. eta vs tors. theta energy: -48.207 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: 496 Temperature: 1.000000 Total energy: -551.113222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.113222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.116820 (E_RNA) where: Base-Base interactions energy: -371.823 where: short stacking energy: -167.084 Base-Backbone interact. energy: -0.581 local terms energy: -178.713576 where: bonds (distance) C4'-P energy: -27.810 bonds (distance) P-C4' energy: -36.367 flat angles C4'-P-C4' energy: -37.133 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -53.802 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -524.740179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.740179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.842187 (E_RNA) where: Base-Base interactions energy: -355.463 where: short stacking energy: -153.549 Base-Backbone interact. energy: 0.517 local terms energy: -169.896449 where: bonds (distance) C4'-P energy: -34.116 bonds (distance) P-C4' energy: -34.410 flat angles C4'-P-C4' energy: -35.492 flat angles P-C4'-P energy: -26.221 tors. eta vs tors. theta energy: -39.658 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -505.182567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.182567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.189256 (E_RNA) where: Base-Base interactions energy: -351.628 where: short stacking energy: -159.693 Base-Backbone interact. energy: 0.367 local terms energy: -153.928245 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -48.228 Dist. restrs. and SS energy: 0.007 (S_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: -406.809179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.809179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.900623 (E_RNA) where: Base-Base interactions energy: -253.731 where: short stacking energy: -119.603 Base-Backbone interact. energy: 1.122 local terms energy: -154.291639 where: bonds (distance) C4'-P energy: -35.055 bonds (distance) P-C4' energy: -37.555 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -29.261 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -363.015038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.015038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.413815 (E_RNA) where: Base-Base interactions energy: -220.426 where: short stacking energy: -101.743 Base-Backbone interact. energy: -0.832 local terms energy: -142.156417 where: bonds (distance) C4'-P energy: -31.992 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -34.365 flat angles P-C4'-P energy: -26.428 tors. eta vs tors. theta energy: -21.766 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -351.343178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.343178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.117880 (E_RNA) where: Base-Base interactions energy: -220.815 where: short stacking energy: -89.412 Base-Backbone interact. energy: -0.922 local terms energy: -130.380844 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -34.943 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -19.076 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -342.098951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.098951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.334914 (E_RNA) where: Base-Base interactions energy: -205.110 where: short stacking energy: -91.953 Base-Backbone interact. energy: -0.914 local terms energy: -136.310891 where: bonds (distance) C4'-P energy: -30.429 bonds (distance) P-C4' energy: -36.839 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -15.064 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: 10, replica: 2 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -328.209816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.209816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.397791 (E_RNA) where: Base-Base interactions energy: -200.699 where: short stacking energy: -87.040 Base-Backbone interact. energy: -0.342 local terms energy: -127.356864 where: bonds (distance) C4'-P energy: -31.735 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -22.423 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: 1, replica: 5 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -589.825242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.825242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.945608 (E_RNA) where: Base-Base interactions energy: -409.729 where: short stacking energy: -163.799 Base-Backbone interact. energy: -0.004 local terms energy: -180.212082 where: bonds (distance) C4'-P energy: -33.260 bonds (distance) P-C4' energy: -34.496 flat angles C4'-P-C4' energy: -38.153 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -49.380 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: 9 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -552.733158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.733158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.878943 (E_RNA) where: Base-Base interactions energy: -376.389 where: short stacking energy: -163.401 Base-Backbone interact. energy: -0.208 local terms energy: -176.281200 where: bonds (distance) C4'-P energy: -33.712 bonds (distance) P-C4' energy: -35.456 flat angles C4'-P-C4' energy: -37.375 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -48.988 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: 3 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -543.443206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.443206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.883498 (E_RNA) where: Base-Base interactions energy: -364.081 where: short stacking energy: -159.930 Base-Backbone interact. energy: -0.840 local terms energy: -178.962547 where: bonds (distance) C4'-P energy: -37.815 bonds (distance) P-C4' energy: -36.009 flat angles C4'-P-C4' energy: -37.109 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -46.112 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: 4, replica: 4 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -510.704153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.704153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.777272 (E_RNA) where: Base-Base interactions energy: -348.826 where: short stacking energy: -147.768 Base-Backbone interact. energy: -1.328 local terms energy: -160.623381 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -30.840 flat angles C4'-P-C4' energy: -36.474 flat angles P-C4'-P energy: -26.730 tors. eta vs tors. theta energy: -41.349 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -531.667926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.667926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.827846 (E_RNA) where: Base-Base interactions energy: -365.459 where: short stacking energy: -146.857 Base-Backbone interact. energy: -0.149 local terms energy: -166.219341 where: bonds (distance) C4'-P energy: -32.061 bonds (distance) P-C4' energy: -32.033 flat angles C4'-P-C4' energy: -37.713 flat angles P-C4'-P energy: -28.068 tors. eta vs tors. theta energy: -36.345 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -379.500118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.500118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.632646 (E_RNA) where: Base-Base interactions energy: -244.216 where: short stacking energy: -128.199 Base-Backbone interact. energy: -0.108 local terms energy: -135.309077 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -27.612 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -32.016 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -382.235486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.235486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.868293 (E_RNA) where: Base-Base interactions energy: -250.928 where: short stacking energy: -113.579 Base-Backbone interact. energy: 4.113 local terms energy: -136.053036 where: bonds (distance) C4'-P energy: -28.478 bonds (distance) P-C4' energy: -34.321 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -21.538 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: 8, replica: 8 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -338.393118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.393118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.597308 (E_RNA) where: Base-Base interactions energy: -208.534 where: short stacking energy: -93.390 Base-Backbone interact. energy: -1.287 local terms energy: -128.776105 where: bonds (distance) C4'-P energy: -34.133 bonds (distance) P-C4' energy: -33.619 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -13.534 tors. eta vs tors. theta energy: -17.774 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: 9, replica: 10 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -342.639828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.639828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.763412 (E_RNA) where: Base-Base interactions energy: -222.601 where: short stacking energy: -107.880 Base-Backbone interact. energy: -0.402 local terms energy: -119.760382 where: bonds (distance) C4'-P energy: -31.949 bonds (distance) P-C4' energy: -25.562 flat angles C4'-P-C4' energy: -27.429 flat angles P-C4'-P energy: -15.794 tors. eta vs tors. theta energy: -19.027 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: 10, replica: 2 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -332.164435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.164435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.561758 (E_RNA) where: Base-Base interactions energy: -214.174 where: short stacking energy: -87.331 Base-Backbone interact. energy: -0.202 local terms energy: -118.186392 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -13.799 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -579.289880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.289880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.289880 (E_RNA) where: Base-Base interactions energy: -394.639 where: short stacking energy: -164.197 Base-Backbone interact. energy: 1.740 local terms energy: -186.391107 where: bonds (distance) C4'-P energy: -37.668 bonds (distance) P-C4' energy: -35.762 flat angles C4'-P-C4' energy: -40.740 flat angles P-C4'-P energy: -28.572 tors. eta vs tors. theta energy: -43.649 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: 9 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -567.179578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.179578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.390543 (E_RNA) where: Base-Base interactions energy: -384.186 where: short stacking energy: -165.973 Base-Backbone interact. energy: -0.649 local terms energy: -182.555756 where: bonds (distance) C4'-P energy: -33.471 bonds (distance) P-C4' energy: -37.628 flat angles C4'-P-C4' energy: -38.074 flat angles P-C4'-P energy: -28.023 tors. eta vs tors. theta energy: -45.360 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -524.165303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.165303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.365037 (E_RNA) where: Base-Base interactions energy: -363.170 where: short stacking energy: -144.398 Base-Backbone interact. energy: -0.310 local terms energy: -160.885172 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -34.059 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -40.704 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: 498 Temperature: 1.050000 Total energy: -520.869897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.869897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.922799 (E_RNA) where: Base-Base interactions energy: -350.235 where: short stacking energy: -155.396 Base-Backbone interact. energy: -0.184 local terms energy: -170.504366 where: bonds (distance) C4'-P energy: -32.864 bonds (distance) P-C4' energy: -33.254 flat angles C4'-P-C4' energy: -34.343 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -46.354 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -505.306704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.306704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.390592 (E_RNA) where: Base-Base interactions energy: -347.288 where: short stacking energy: -165.657 Base-Backbone interact. energy: -0.168 local terms energy: -157.934800 where: bonds (distance) C4'-P energy: -28.803 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -38.458 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -42.504 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: 6, replica: 1 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -375.345542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.345542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.385815 (E_RNA) where: Base-Base interactions energy: -232.149 where: short stacking energy: -114.861 Base-Backbone interact. energy: 0.669 local terms energy: -143.906395 where: bonds (distance) C4'-P energy: -29.683 bonds (distance) P-C4' energy: -32.718 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -30.110 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: 7, replica: 8 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -368.534877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.534877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.601809 (E_RNA) where: Base-Base interactions energy: -235.150 where: short stacking energy: -105.227 Base-Backbone interact. energy: -1.295 local terms energy: -132.156628 where: bonds (distance) C4'-P energy: -28.290 bonds (distance) P-C4' energy: -35.468 flat angles C4'-P-C4' energy: -27.506 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -20.459 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -380.944335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.944335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.062545 (E_RNA) where: Base-Base interactions energy: -249.301 where: short stacking energy: -109.734 Base-Backbone interact. energy: -0.008 local terms energy: -131.753493 where: bonds (distance) C4'-P energy: -31.424 bonds (distance) P-C4' energy: -35.879 flat angles C4'-P-C4' energy: -21.568 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -22.150 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: 9, replica: 10 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -315.731041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.731041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.148579 (E_RNA) where: Base-Base interactions energy: -186.370 where: short stacking energy: -83.107 Base-Backbone interact. energy: -0.367 local terms energy: -129.411391 where: bonds (distance) C4'-P energy: -26.398 bonds (distance) P-C4' energy: -37.221 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -17.166 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: 10, replica: 2 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -322.650644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.650644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.102005 (E_RNA) where: Base-Base interactions energy: -191.994 where: short stacking energy: -93.879 Base-Backbone interact. energy: 1.068 local terms energy: -132.176078 where: bonds (distance) C4'-P energy: -28.993 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -35.813 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -19.994 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -571.856563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.856563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.906041 (E_RNA) where: Base-Base interactions energy: -391.699 where: short stacking energy: -160.126 Base-Backbone interact. energy: -1.754 local terms energy: -178.453247 where: bonds (distance) C4'-P energy: -32.061 bonds (distance) P-C4' energy: -35.299 flat angles C4'-P-C4' energy: -34.144 flat angles P-C4'-P energy: -33.197 tors. eta vs tors. theta energy: -43.752 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: 499 Temperature: 0.950000 Total energy: -556.225416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.225416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.225416 (E_RNA) where: Base-Base interactions energy: -382.693 where: short stacking energy: -165.908 Base-Backbone interact. energy: -0.408 local terms energy: -173.124671 where: bonds (distance) C4'-P energy: -28.935 bonds (distance) P-C4' energy: -29.704 flat angles C4'-P-C4' energy: -39.820 flat angles P-C4'-P energy: -27.691 tors. eta vs tors. theta energy: -46.974 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -534.782327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.782327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.784278 (E_RNA) where: Base-Base interactions energy: -357.678 where: short stacking energy: -159.284 Base-Backbone interact. energy: -0.003 local terms energy: -177.102538 where: bonds (distance) C4'-P energy: -34.573 bonds (distance) P-C4' energy: -33.182 flat angles C4'-P-C4' energy: -34.216 flat angles P-C4'-P energy: -27.310 tors. eta vs tors. theta energy: -47.822 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -539.185129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.185129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.239971 (E_RNA) where: Base-Base interactions energy: -360.796 where: short stacking energy: -160.109 Base-Backbone interact. energy: -0.063 local terms energy: -178.381117 where: bonds (distance) C4'-P energy: -34.064 bonds (distance) P-C4' energy: -38.500 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -27.937 tors. eta vs tors. theta energy: -45.867 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -494.821768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.821768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.209841 (E_RNA) where: Base-Base interactions energy: -341.408 where: short stacking energy: -149.267 Base-Backbone interact. energy: -0.256 local terms energy: -153.545381 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -37.684 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -43.927 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: 8 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -363.568765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.568765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.665762 (E_RNA) where: Base-Base interactions energy: -224.970 where: short stacking energy: -102.814 Base-Backbone interact. energy: -0.613 local terms energy: -138.082753 where: bonds (distance) C4'-P energy: -33.799 bonds (distance) P-C4' energy: -32.462 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -19.521 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -363.656785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.656785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.799449 (E_RNA) where: Base-Base interactions energy: -236.557 where: short stacking energy: -119.603 Base-Backbone interact. energy: -0.173 local terms energy: -127.069184 where: bonds (distance) C4'-P energy: -31.911 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -12.524 tors. eta vs tors. theta energy: -25.788 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -349.470450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.470450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.803140 (E_RNA) where: Base-Base interactions energy: -215.531 where: short stacking energy: -102.405 Base-Backbone interact. energy: -1.132 local terms energy: -133.139906 where: bonds (distance) C4'-P energy: -25.599 bonds (distance) P-C4' energy: -33.545 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -16.185 tors. eta vs tors. theta energy: -27.422 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -340.212282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.212282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.276847 (E_RNA) where: Base-Base interactions energy: -216.096 where: short stacking energy: -95.501 Base-Backbone interact. energy: 0.968 local terms energy: -125.148866 where: bonds (distance) C4'-P energy: -29.201 bonds (distance) P-C4' energy: -30.366 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -19.085 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: 10, replica: 2 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -321.619425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.619425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.295506 (E_RNA) where: Base-Base interactions energy: -214.376 where: short stacking energy: -89.676 Base-Backbone interact. energy: -1.076 local terms energy: -106.842885 where: bonds (distance) C4'-P energy: -29.564 bonds (distance) P-C4' energy: -16.656 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -17.382 tors. eta vs tors. theta energy: -13.787 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: 1, replica: 5 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -581.481130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.481130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.622073 (E_RNA) where: Base-Base interactions energy: -390.240 where: short stacking energy: -175.339 Base-Backbone interact. energy: -1.392 local terms energy: -189.990125 where: bonds (distance) C4'-P energy: -36.061 bonds (distance) P-C4' energy: -33.975 flat angles C4'-P-C4' energy: -41.567 flat angles P-C4'-P energy: -28.622 tors. eta vs tors. theta energy: -49.766 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: 500 Temperature: 0.950000 Total energy: -558.817674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.817674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.576804 (E_RNA) where: Base-Base interactions energy: -377.072 where: short stacking energy: -167.247 Base-Backbone interact. energy: -0.115 local terms energy: -182.390405 where: bonds (distance) C4'-P energy: -36.698 bonds (distance) P-C4' energy: -39.120 flat angles C4'-P-C4' energy: -34.442 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -48.893 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: 3, replica: 4 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -531.581309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.581309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.716915 (E_RNA) where: Base-Base interactions energy: -356.424 where: short stacking energy: -155.767 Base-Backbone interact. energy: -0.270 local terms energy: -175.023085 where: bonds (distance) C4'-P energy: -30.177 bonds (distance) P-C4' energy: -32.353 flat angles C4'-P-C4' energy: -37.496 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -50.171 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -531.495297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.495297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.745416 (E_RNA) where: Base-Base interactions energy: -357.669 where: short stacking energy: -164.931 Base-Backbone interact. energy: -0.302 local terms energy: -173.773847 where: bonds (distance) C4'-P energy: -32.722 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -37.139 flat angles P-C4'-P energy: -27.409 tors. eta vs tors. theta energy: -46.421 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -502.321450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.321450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.402353 (E_RNA) where: Base-Base interactions energy: -335.076 where: short stacking energy: -154.429 Base-Backbone interact. energy: -0.106 local terms energy: -167.219938 where: bonds (distance) C4'-P energy: -30.062 bonds (distance) P-C4' energy: -36.399 flat angles C4'-P-C4' energy: -37.018 flat angles P-C4'-P energy: -15.876 tors. eta vs tors. theta energy: -47.865 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -373.906141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.906141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.205359 (E_RNA) where: Base-Base interactions energy: -235.537 where: short stacking energy: -115.849 Base-Backbone interact. energy: -0.151 local terms energy: -138.516612 where: bonds (distance) C4'-P energy: -26.137 bonds (distance) P-C4' energy: -31.186 flat angles C4'-P-C4' energy: -35.846 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -26.066 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -354.383527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.383527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.633354 (E_RNA) where: Base-Base interactions energy: -211.630 where: short stacking energy: -100.587 Base-Backbone interact. energy: -0.385 local terms energy: -142.619232 where: bonds (distance) C4'-P energy: -32.901 bonds (distance) P-C4' energy: -32.891 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -24.304 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -368.380135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.380135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.512946 (E_RNA) where: Base-Base interactions energy: -221.817 where: short stacking energy: -102.096 Base-Backbone interact. energy: -0.055 local terms energy: -146.640654 where: bonds (distance) C4'-P energy: -34.573 bonds (distance) P-C4' energy: -34.644 flat angles C4'-P-C4' energy: -36.851 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -21.479 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: 9, replica: 2 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -328.020198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.020198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.057077 (E_RNA) where: Base-Base interactions energy: -206.832 where: short stacking energy: -87.065 Base-Backbone interact. energy: -1.261 local terms energy: -119.963658 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -26.341 tors. eta vs tors. theta energy: -15.295 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: 10, replica: 10 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -335.231667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.231667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.762007 (E_RNA) where: Base-Base interactions energy: -215.683 where: short stacking energy: -99.900 Base-Backbone interact. energy: -0.753 local terms energy: -119.325502 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -32.843 flat angles C4'-P-C4' energy: -26.109 flat angles P-C4'-P energy: -16.607 tors. eta vs tors. theta energy: -17.940 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -556.255275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.255275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.497557 (E_RNA) where: Base-Base interactions energy: -370.847 where: short stacking energy: -161.592 Base-Backbone interact. energy: -0.103 local terms energy: -185.547768 where: bonds (distance) C4'-P energy: -38.830 bonds (distance) P-C4' energy: -37.326 flat angles C4'-P-C4' energy: -38.066 flat angles P-C4'-P energy: -28.372 tors. eta vs tors. theta energy: -42.953 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -549.694887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.694887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.170443 (E_RNA) where: Base-Base interactions energy: -367.564 where: short stacking energy: -160.981 Base-Backbone interact. energy: -0.138 local terms energy: -182.469256 where: bonds (distance) C4'-P energy: -34.985 bonds (distance) P-C4' energy: -33.768 flat angles C4'-P-C4' energy: -40.791 flat angles P-C4'-P energy: -27.622 tors. eta vs tors. theta energy: -45.304 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -529.437963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.437963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.531253 (E_RNA) where: Base-Base interactions energy: -353.295 where: short stacking energy: -161.193 Base-Backbone interact. energy: -0.380 local terms energy: -175.856588 where: bonds (distance) C4'-P energy: -36.613 bonds (distance) P-C4' energy: -35.435 flat angles C4'-P-C4' energy: -34.527 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -46.577 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -521.749917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.749917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.998414 (E_RNA) where: Base-Base interactions energy: -350.656 where: short stacking energy: -160.923 Base-Backbone interact. energy: -0.676 local terms energy: -170.666375 where: bonds (distance) C4'-P energy: -25.114 bonds (distance) P-C4' energy: -36.181 flat angles C4'-P-C4' energy: -35.824 flat angles P-C4'-P energy: -28.329 tors. eta vs tors. theta energy: -45.219 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -500.180981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.180981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.320625 (E_RNA) where: Base-Base interactions energy: -353.049 where: short stacking energy: -163.300 Base-Backbone interact. energy: -0.770 local terms energy: -146.501740 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -28.352 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -43.641 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -389.174606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.174606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.414623 (E_RNA) where: Base-Base interactions energy: -234.770 where: short stacking energy: -121.768 Base-Backbone interact. energy: 5.186 local terms energy: -159.830601 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -30.822 flat angles C4'-P-C4' energy: -39.001 flat angles P-C4'-P energy: -26.828 tors. eta vs tors. theta energy: -36.697 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -361.543645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.543645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.808483 (E_RNA) where: Base-Base interactions energy: -224.292 where: short stacking energy: -94.247 Base-Backbone interact. energy: -0.542 local terms energy: -136.973831 where: bonds (distance) C4'-P energy: -32.242 bonds (distance) P-C4' energy: -24.491 flat angles C4'-P-C4' energy: -36.652 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -20.873 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -357.373178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.373178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.602404 (E_RNA) where: Base-Base interactions energy: -220.344 where: short stacking energy: -108.629 Base-Backbone interact. energy: 0.118 local terms energy: -137.376424 where: bonds (distance) C4'-P energy: -28.360 bonds (distance) P-C4' energy: -31.314 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -23.018 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -339.766754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.766754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.941416 (E_RNA) where: Base-Base interactions energy: -208.474 where: short stacking energy: -101.934 Base-Backbone interact. energy: -0.913 local terms energy: -130.554963 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -35.767 flat angles C4'-P-C4' energy: -26.951 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -22.076 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: 10, replica: 10 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -326.171835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.171835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.398574 (E_RNA) where: Base-Base interactions energy: -199.907 where: short stacking energy: -88.370 Base-Backbone interact. energy: -0.509 local terms energy: -125.982832 where: bonds (distance) C4'-P energy: -31.974 bonds (distance) P-C4' energy: -32.624 flat angles C4'-P-C4' energy: -27.586 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -13.910 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) replica 5 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 36918979 moves confirmed later: 42944533 all moves confirmed: 79863512 percent of confirmed moves: 9.982939 current total energy: -522.192993 recalc. total energy: -522.192993 replica 9 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 35382250 moves confirmed later: 40971169 all moves confirmed: 76353419 percent of confirmed moves: 9.544177 current total energy: -497.780929 recalc. total energy: -497.780929 replica 4 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 28172138 moves confirmed later: 31500959 all moves confirmed: 59673097 percent of confirmed moves: 7.459137 current total energy: -486.488754 recalc. total energy: -486.488754 replica 6 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 27242963 moves confirmed later: 30005541 all moves confirmed: 57248504 percent of confirmed moves: 7.156063 current total energy: -440.352477 recalc. total energy: -440.352477 replica 3 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 32808529 moves confirmed later: 37272289 all moves confirmed: 70080818 percent of confirmed moves: 8.760102 current total energy: -457.371363 recalc. total energy: -457.371363 replica 8 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 40204818 moves confirmed later: 47276340 all moves confirmed: 87481158 percent of confirmed moves: 10.935145 current total energy: -340.184359 recalc. total energy: -340.184359 replica 1 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 43694152 moves confirmed later: 51863953 all moves confirmed: 95558105 percent of confirmed moves: 11.944763 current total energy: -305.377291 recalc. total energy: -305.377291 replica 7 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 43308372 moves confirmed later: 51340692 all moves confirmed: 94649064 percent of confirmed moves: 11.831133 current total energy: -276.219146 recalc. total energy: -276.219146 replica 10 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 43172133 moves confirmed later: 51128557 all moves confirmed: 94300690 percent of confirmed moves: 11.787586 current total energy: -266.266882 recalc. total energy: -266.266882 replica 2 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 40247345 moves confirmed later: 47245973 all moves confirmed: 87493318 percent of confirmed moves: 10.936665 current total energy: -274.557855 recalc. total energy: -274.557855 out arg RESULTS//1/student-0ab96249_01 Time of doing 8000000 iterations: 7462.741 seconds