REMARK Date 2019-07-12 Time 12:45:52 PDT -0700 (1562960752.16 s) REMARK PHENIX refinement REMARK REMARK ****************** INPUT FILES AND LABELS ****************************** REMARK Reflections: REMARK file name : /Users/hyunjunyang/Desktop/teixobactin_aza-JACS/crystal/AutoBuild_run_227_/overall_best_refine_map_coeffs.mtz REMARK labels : ['F-obs,SIGF-obs'] REMARK R-free flags: REMARK file name : /Users/hyunjunyang/Desktop/teixobactin_aza-JACS/crystal/AutoBuild_run_227_/overall_best_refine_map_coeffs.mtz REMARK label : R-free-flags REMARK test_flag_value: 1 REMARK Model file name(s): REMARK /Users/hyunjunyang/Desktop/teixobactin_aza-JACS/crystal/Refine_100/HJY_XI_240_aza_refine_100 copy.pdb REMARK REMARK ******************** REFINEMENT SUMMARY: QUICK FACTS ******************* REMARK Start: r_work = 0.0956 r_free = 0.0927 bonds = 0.003 angles = 1.217 REMARK Final: r_work = 0.0922 r_free = 0.1172 bonds = 0.003 angles = 1.116 REMARK ************************************************************************ REMARK REMARK ****************** REFINEMENT STATISTICS STEP BY STEP ****************** REMARK leading digit, like 1_, means number of macro-cycle REMARK 0 : statistics at the very beginning when nothing is done yet REMARK 1_bss: bulk solvent correction and/or (anisotropic) scaling REMARK 1_xyz: refinement of coordinates REMARK 1_adp: refinement of ADPs (Atomic Displacement Parameters) REMARK 1_occ: refinement of occupancies REMARK ------------------------------------------------------------------------ REMARK stage r-work r-free bonds angles b_min b_max b_ave n_water shift REMARK 0 : 0.1034 0.0971 0.003 1.22 0.5 32.8 8.3 4 0.000 REMARK 1_bss: 0.0956 0.0927 0.003 1.22 0.9 33.3 8.7 4 0.000 REMARK 1_settarget: 0.0956 0.0927 0.003 1.22 0.9 33.3 8.7 4 0.000 REMARK 1_nqh: 0.0956 0.0927 0.003 1.22 0.9 33.3 8.7 4 0.000 REMARK 1_weight: 0.0956 0.0927 0.003 1.22 0.9 33.3 8.7 4 0.000 REMARK 1_xyzrec: 0.0850 0.1006 0.006 1.42 0.9 33.3 8.7 4 0.041 REMARK 1_adp: 0.0814 0.1094 0.006 1.42 1.6 32.0 9.1 4 0.041 REMARK 1_regHadp: 0.0816 0.1104 0.006 1.42 1.6 32.0 9.1 4 0.041 REMARK 2_bss: 0.0814 0.1119 0.006 1.42 1.7 32.1 9.1 4 0.041 REMARK 2_settarget: 0.0814 0.1119 0.006 1.42 1.7 32.1 9.1 4 0.041 REMARK 2_updatecdl: 0.0814 0.1119 0.006 1.43 1.7 32.1 9.1 4 0.041 REMARK 2_nqh: 0.0814 0.1119 0.006 1.43 1.7 32.1 9.1 4 0.041 REMARK 2_weight: 0.0814 0.1119 0.006 1.43 1.7 32.1 9.1 4 0.041 REMARK 2_xyzrec: 0.0980 0.1259 0.003 1.09 1.7 32.1 9.1 4 0.040 REMARK 2_adp: 0.0968 0.1262 0.003 1.09 1.7 33.4 9.4 4 0.040 REMARK 2_regHadp: 0.0967 0.1259 0.003 1.09 1.7 33.4 9.4 4 0.040 REMARK 3_bss: 0.0959 0.1249 0.003 1.09 1.7 33.4 9.4 4 0.040 REMARK 3_settarget: 0.0959 0.1249 0.003 1.09 1.7 33.4 9.4 4 0.040 REMARK 3_updatecdl: 0.0959 0.1249 0.003 1.10 1.7 33.4 9.4 4 0.040 REMARK 3_nqh: 0.0959 0.1249 0.003 1.10 1.7 33.4 9.4 4 0.040 REMARK 3_weight: 0.0959 0.1249 0.003 1.10 1.7 33.4 9.4 4 0.040 REMARK 3_xyzrec: 0.0910 0.1200 0.003 1.10 1.7 33.4 9.4 4 0.037 REMARK 3_adp: 0.0901 0.1191 0.003 1.10 1.9 34.8 9.4 4 0.037 REMARK 3_regHadp: 0.0904 0.1193 0.003 1.10 1.9 34.8 9.4 4 0.037 REMARK 4_bss: 0.0905 0.1179 0.003 1.10 1.9 34.8 9.4 4 0.037 REMARK 4_settarget: 0.0905 0.1179 0.003 1.10 1.9 34.8 9.4 4 0.037 REMARK 4_updatecdl: 0.0905 0.1179 0.003 1.10 1.9 34.8 9.4 4 0.037 REMARK 4_nqh: 0.0905 0.1179 0.003 1.10 1.9 34.8 9.4 4 0.037 REMARK 4_weight: 0.0905 0.1179 0.003 1.10 1.9 34.8 9.4 4 0.037 REMARK 4_xyzrec: 0.0888 0.1193 0.003 1.12 1.9 34.8 9.4 4 0.038 REMARK 4_adp: 0.0959 0.1179 0.003 1.12 2.6 29.8 9.1 4 0.038 REMARK 4_regHadp: 0.0966 0.1178 0.003 1.12 2.6 29.8 9.1 4 0.038 REMARK 5_bss: 0.0957 0.1176 0.003 1.12 2.5 29.7 9.0 4 0.038 REMARK 5_settarget: 0.0957 0.1176 0.003 1.12 2.5 29.7 9.0 4 0.038 REMARK 5_updatecdl: 0.0957 0.1176 0.003 1.12 2.5 29.7 9.0 4 0.038 REMARK 5_nqh: 0.0957 0.1176 0.003 1.12 2.5 29.7 9.0 4 0.038 REMARK 5_weight: 0.0957 0.1176 0.003 1.12 2.5 29.7 9.0 4 0.038 REMARK 5_xyzrec: 0.0953 0.1174 0.003 1.12 2.5 29.7 9.0 4 0.038 REMARK 5_adp: 0.0900 0.1181 0.003 1.12 2.0 32.5 9.3 4 0.038 REMARK 5_regHadp: 0.0901 0.1181 0.003 1.12 2.0 32.5 9.3 4 0.038 REMARK 6_bss: 0.0901 0.1193 0.003 1.12 1.9 32.4 9.3 4 0.038 REMARK 6_settarget: 0.0901 0.1193 0.003 1.12 1.9 32.4 9.3 4 0.038 REMARK 6_updatecdl: 0.0901 0.1193 0.003 1.12 1.9 32.4 9.3 4 0.038 REMARK 6_nqh: 0.0901 0.1193 0.003 1.12 1.9 32.4 9.3 4 0.038 REMARK 6_weight: 0.0901 0.1193 0.003 1.12 1.9 32.4 9.3 4 0.038 REMARK 6_xyzrec: 0.0903 0.1214 0.003 1.12 1.9 32.4 9.3 4 0.042 REMARK 6_adp: 0.0942 0.1192 0.003 1.12 2.4 29.7 9.1 4 0.042 REMARK 6_regHadp: 0.0942 0.1192 0.003 1.12 2.4 29.7 9.1 4 0.042 REMARK 7_bss: 0.0940 0.1177 0.003 1.12 2.2 29.5 9.0 4 0.042 REMARK 7_settarget: 0.0940 0.1177 0.003 1.12 2.2 29.5 9.0 4 0.042 REMARK 7_updatecdl: 0.0940 0.1177 0.003 1.12 2.2 29.5 9.0 4 0.042 REMARK 7_nqh: 0.0940 0.1177 0.003 1.12 2.2 29.5 9.0 4 0.042 REMARK 7_weight: 0.0940 0.1177 0.003 1.12 2.2 29.5 9.0 4 0.042 REMARK 7_xyzrec: 0.0940 0.1177 0.003 1.12 2.2 29.5 9.0 4 0.042 REMARK 7_adp: 0.0928 0.1173 0.003 1.12 1.9 29.8 9.0 4 0.042 REMARK 7_regHadp: 0.0928 0.1172 0.003 1.12 1.9 29.8 9.0 4 0.042 REMARK 8_bss: 0.0927 0.1168 0.003 1.12 1.9 29.7 8.9 4 0.042 REMARK 8_settarget: 0.0927 0.1168 0.003 1.12 1.9 29.7 8.9 4 0.042 REMARK 8_updatecdl: 0.0927 0.1168 0.003 1.12 1.9 29.7 8.9 4 0.042 REMARK 8_setrh: 0.0930 0.1170 0.003 1.12 1.9 29.7 8.9 4 0.040 REMARK 8_nqh: 0.0930 0.1170 0.003 1.12 1.9 29.7 8.9 4 0.040 REMARK 8_weight: 0.0930 0.1170 0.003 1.12 1.9 29.7 8.9 4 0.040 REMARK 8_xyzrec: 0.0930 0.1170 0.003 1.12 1.9 29.7 8.9 4 0.040 REMARK 8_adp: 0.0922 0.1177 0.003 1.12 1.7 30.0 9.0 4 0.040 REMARK 8_regHadp: 0.0922 0.1176 0.003 1.12 1.7 30.0 9.0 4 0.040 REMARK end: 0.0922 0.1172 0.003 1.12 1.6 29.9 8.9 4 0.040 REMARK ------------------------------------------------------------------------ REMARK MODEL CONTENT. REMARK ELEMENT ATOM RECORD COUNT OCCUPANCY SUM REMARK H 101 101.00 REMARK C 59 59.00 REMARK N 16 16.00 REMARK O 18 18.00 REMARK Cl 1 1.00 REMARK TOTAL 195 195.00 REMARK ----------------------------------------------------------------------- REMARK r_free_flags.md5.hexdigest f457a5052390885015b3d934f5e94f27 REMARK REMARK IF THIS FILE IS FOR PDB DEPOSITION: REMOVE ALL FROM THIS LINE UP. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : PHENIX (1.13_2998: ???) REMARK 3 AUTHORS : Adams,Afonine,Bunkoczi,Burnley,Chen,Dar,Davis, REMARK 3 : Draizen,Echols,Gildea,Gros,Grosse-Kunstleve,Headd, REMARK 3 : Hintze,Hung,Ioerger,Liebschner,McCoy,McKee,Moriarty, REMARK 3 : Oeffner,Poon,Read,Richardson,Richardson,Sacchettini, REMARK 3 : Sauter,Sobolev,Storoni,Terwilliger,Williams,Zwart REMARK 3 REMARK 3 X-RAY DATA. REMARK 3 REMARK 3 REFINEMENT TARGET : ML REMARK 3 REMARK 3 DATA USED IN REFINEMENT. REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 2.101 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 15.282 REMARK 3 MIN(FOBS/SIGMA_FOBS) : 0.00 REMARK 3 COMPLETENESS FOR RANGE (%) : 99.81 REMARK 3 NUMBER OF REFLECTIONS : 523 REMARK 3 NUMBER OF REFLECTIONS (NON-ANOMALOUS) : 523 REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT. REMARK 3 R VALUE (WORKING + TEST SET) : 0.0958 REMARK 3 R VALUE (WORKING SET) : 0.0922 REMARK 3 FREE R VALUE : 0.1172 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 10.33 REMARK 3 FREE R VALUE TEST SET COUNT : 54 REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT (IN BINS). REMARK 3 BIN RESOLUTION RANGE COMPL. NWORK NFREE RWORK RFREE CCWORK CCFREE REMARK 3 1 15.2821 - 2.1006 1.00 469 54 0.0922 0.1172 0.984 0.973 REMARK 3 REMARK 3 BULK SOLVENT MODELLING. REMARK 3 METHOD USED : FLAT BULK SOLVENT MODEL REMARK 3 SOLVENT RADIUS : 1.11 REMARK 3 SHRINKAGE RADIUS : 0.90 REMARK 3 GRID STEP FACTOR : 4.00 REMARK 3 REMARK 3 ERROR ESTIMATES. REMARK 3 COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED) : 0.17 REMARK 3 PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 6.21 REMARK 3 REMARK 3 STRUCTURE FACTORS CALCULATION ALGORITHM : FFT REMARK 3 REMARK 3 REMARK 3 DEVIATIONS FROM IDEAL VALUES. REMARK 3 BOND : 0.003 0.010 90 REMARK 3 ANGLE : 1.116 3.948 118 REMARK 3 CHIRALITY : 0.069 0.151 16 REMARK 3 PLANARITY : 0.002 0.004 13 REMARK 3 DIHEDRAL : 19.302 110.525 40 REMARK 3 MIN NONBONDED DISTANCE : 2.307 REMARK 3 REMARK 3 REMARK 3 MOLPROBITY STATISTICS. REMARK 3 ALL-ATOM CLASHSCORE : 0.00 REMARK 3 RAMACHANDRAN PLOT: REMARK 3 OUTLIERS : 0.00 % REMARK 3 ALLOWED : 100.00 % REMARK 3 FAVORED : 0.00 % REMARK 3 ROTAMER OUTLIERS : 0.00 % REMARK 3 CBETA DEVIATIONS : 0 REMARK 3 PEPTIDE PLANE: REMARK 3 CIS-PROLINE : 0 REMARK 3 CIS-GENERAL : 0.0 REMARK 3 TWISTED PROLINE : 0 REMARK 3 TWISTED GENERAL : 0.0 REMARK 3 REMARK 3 ATOMIC DISPLACEMENT PARAMETERS. REMARK 3 WILSON B : 11.28 REMARK 3 RMS(B_ISO_OR_EQUIVALENT_BONDED) : 3.37 REMARK 3 ATOMS NUMBER OF ATOMS REMARK 3 ISO. ANISO. REMARK 3 ALL : 195 0 REMARK 3 ALL (NO H) : 94 0 REMARK 3 SOLVENT : 4 0 REMARK 3 NON-SOLVENT : 90 0 REMARK 3 HYDROGENS : 101 0 REMARK 3 REMARK 3 LINK N2 DZT A 8 C ILE A 11 CRYST1 20.024 20.024 32.328 90.00 90.00 120.00 P 32 2 1 SCALE1 0.049939 0.028832 0.000000 0.00000 SCALE2 0.000000 0.057665 0.000000 0.00000 SCALE3 0.000000 0.000000 0.030933 0.00000 HETATM 1 O HOH C 1 10.434 7.842 12.092 1.00 6.36 O HETATM 2 O HOH C 2 12.268 11.176 11.604 1.00 8.71 O HETATM 3 O HOH C 3 6.547 10.160 23.467 1.00 8.09 O HETATM 4 O HOH C 4 3.440 7.573 8.494 1.00 12.40 O TER HETATM 5 N ZAZ A 1 9.003 9.657 25.841 1.00 11.82 N HETATM 6 CA ZAZ A 1 10.092 10.373 25.199 1.00 14.71 C HETATM 7 C ZAZ A 1 9.652 10.838 23.810 1.00 10.65 C HETATM 8 O ZAZ A 1 8.521 11.346 23.602 1.00 6.81 O HETATM 9 C04 ZAZ A 1 10.467 11.570 26.066 1.00 13.59 C HETATM 10 C05 ZAZ A 1 11.020 11.120 27.419 1.00 21.45 C HETATM 11 C06 ZAZ A 1 12.222 10.430 27.482 1.00 25.46 C HETATM 12 C07 ZAZ A 1 12.725 10.020 28.707 1.00 29.93 C HETATM 13 C08 ZAZ A 1 12.025 10.300 29.870 1.00 20.67 C HETATM 14 C09 ZAZ A 1 10.825 10.989 29.808 1.00 23.75 C HETATM 15 C10 ZAZ A 1 10.322 11.398 28.582 1.00 20.83 C HETATM 16 C12 ZAZ A 1 8.874 8.319 25.293 1.00 14.84 C HETATM 17 H ZAZ A 1 8.244 10.100 25.702 1.00 14.20 H HETATM 18 HA ZAZ A 1 10.861 9.789 25.108 1.00 17.67 H HETATM 19 H041 ZAZ A 1 9.680 12.118 26.210 1.00 16.33 H HETATM 20 H042 ZAZ A 1 11.139 12.098 25.606 1.00 16.33 H HETATM 21 H061 ZAZ A 1 12.691 10.242 26.701 1.00 30.57 H HETATM 22 H071 ZAZ A 1 13.531 9.558 28.748 1.00 35.94 H HETATM 23 H081 ZAZ A 1 12.360 10.025 30.693 1.00 24.83 H HETATM 24 H091 ZAZ A 1 10.357 11.178 30.589 1.00 28.52 H HETATM 25 H101 ZAZ A 1 9.516 11.860 28.542 1.00 25.01 H HETATM 26 H121 ZAZ A 1 9.690 7.821 25.459 1.00 17.83 H HETATM 27 H122 ZAZ A 1 8.718 8.375 24.337 1.00 17.83 H HETATM 28 H123 ZAZ A 1 8.127 7.867 25.716 1.00 17.83 H ATOM 29 N ILE A 2 10.551 10.672 22.845 1.00 7.28 N ATOM 30 CA ILE A 2 10.234 10.932 21.448 1.00 6.58 C ATOM 31 C ILE A 2 9.514 9.722 20.873 1.00 8.53 C ATOM 32 O ILE A 2 9.952 8.582 21.033 1.00 7.66 O ATOM 33 CB ILE A 2 11.498 11.255 20.628 1.00 8.78 C ATOM 34 CG1 ILE A 2 12.255 12.434 21.248 1.00 20.19 C ATOM 35 CG2 ILE A 2 11.132 11.557 19.179 1.00 12.38 C ATOM 36 CD1 ILE A 2 11.461 13.723 21.296 1.00 15.65 C ATOM 37 H ILE A 2 11.359 10.407 22.977 1.00 8.76 H ATOM 38 HA ILE A 2 9.655 11.708 21.392 1.00 7.91 H ATOM 39 HB ILE A 2 12.077 10.477 20.645 1.00 10.56 H ATOM 40 HG12 ILE A 2 12.497 12.204 22.159 1.00 24.24 H ATOM 41 HG13 ILE A 2 13.054 12.600 20.724 1.00 24.24 H ATOM 42 HG21 ILE A 2 10.427 12.222 19.163 1.00 14.87 H ATOM 43 HG22 ILE A 2 11.917 11.895 18.719 1.00 14.87 H ATOM 44 HG23 ILE A 2 10.826 10.740 18.754 1.00 14.87 H ATOM 45 HD11 ILE A 2 12.015 14.422 21.677 1.00 18.80 H ATOM 46 HD12 ILE A 2 11.196 13.965 20.395 1.00 18.80 H ATOM 47 HD13 ILE A 2 10.674 13.589 21.847 1.00 18.80 H ATOM 48 N SER A 3 8.399 9.980 20.206 1.00 7.35 N ATOM 49 CA SER A 3 7.625 8.931 19.567 1.00 7.50 C ATOM 50 C SER A 3 7.363 9.328 18.117 1.00 10.46 C ATOM 51 O SER A 3 6.498 10.165 17.861 1.00 7.84 O ATOM 52 CB SER A 3 6.303 8.700 20.306 1.00 12.04 C ATOM 53 OG SER A 3 6.529 8.166 21.602 1.00 14.71 O ATOM 54 H SER A 3 8.066 10.767 20.108 1.00 8.84 H ATOM 55 HA SER A 3 8.109 8.091 19.590 1.00 9.02 H ATOM 56 HB2 SER A 3 5.838 9.547 20.392 1.00 14.47 H ATOM 57 HB3 SER A 3 5.764 8.074 19.798 1.00 14.47 H ATOM 58 HG SER A 3 5.920 7.622 21.799 1.00 17.67 H HETATM 59 N MQ2 A 4 8.109 8.762 17.169 1.00 7.51 N HETATM 60 CA MQ2 A 4 7.828 9.061 15.773 1.00 7.26 C HETATM 61 C MQ2 A 4 8.831 10.056 15.187 1.00 6.07 C HETATM 62 O MQ2 A 4 10.064 9.942 15.409 1.00 7.04 O HETATM 63 C02 MQ2 A 4 6.925 6.880 12.722 1.00 9.41 C HETATM 64 C03 MQ2 A 4 7.295 8.124 13.517 1.00 8.49 C HETATM 65 C04 MQ2 A 4 7.822 7.800 14.913 1.00 4.98 C HETATM 66 C10 MQ2 A 4 9.281 7.944 17.458 1.00 10.97 C HETATM 67 N01 MQ2 A 4 7.954 6.190 11.973 1.00 9.10 N HETATM 68 O14 MQ2 A 4 5.804 6.492 12.709 1.00 9.51 O HETATM 69 HA MQ2 A 4 6.944 9.459 15.759 1.00 8.73 H HETATM 70 H011 MQ2 A 4 8.764 6.479 11.988 1.00 10.93 H HETATM 71 H012 MQ2 A 4 7.756 5.490 11.514 1.00 10.93 H HETATM 72 H031 MQ2 A 4 7.979 8.612 13.032 1.00 10.20 H HETATM 73 H032 MQ2 A 4 6.509 8.685 13.603 1.00 10.20 H HETATM 74 H041 MQ2 A 4 7.254 7.130 15.325 1.00 5.99 H HETATM 75 H042 MQ2 A 4 8.724 7.449 14.845 1.00 5.99 H HETATM 76 H101 MQ2 A 4 8.996 7.067 17.758 1.00 13.18 H HETATM 77 H102 MQ2 A 4 9.807 8.368 18.153 1.00 13.18 H HETATM 78 H103 MQ2 A 4 9.818 7.854 16.655 1.00 13.18 H HETATM 79 N DZI A 5 8.302 11.033 14.456 1.00 3.65 N HETATM 80 CA DZI A 5 9.123 11.966 13.705 1.00 6.58 C HETATM 81 C DZI A 5 8.579 11.976 12.274 1.00 8.14 C HETATM 82 O DZI A 5 7.362 12.213 12.064 1.00 6.82 O HETATM 83 C01 DZI A 5 9.937 13.413 15.559 1.00 10.66 C HETATM 84 C02 DZI A 5 9.042 13.364 14.325 1.00 8.30 C HETATM 85 C03 DZI A 5 9.500 14.427 13.326 1.00 12.91 C HETATM 86 C04 DZI A 5 9.686 15.801 13.970 1.00 22.81 C HETATM 87 H DZI A 5 7.451 11.140 14.407 1.00 4.39 H HETATM 88 HA DZI A 5 10.056 11.701 13.717 1.00 7.91 H HETATM 89 H011 DZI A 5 9.859 12.579 16.048 1.00 12.81 H HETATM 90 H012 DZI A 5 9.662 14.148 16.129 1.00 12.81 H HETATM 91 H013 DZI A 5 10.858 13.543 15.286 1.00 12.81 H HETATM 92 H021 DZI A 5 8.120 13.546 14.568 1.00 9.98 H HETATM 93 H031 DZI A 5 8.838 14.499 12.621 1.00 15.51 H HETATM 94 H032 DZI A 5 10.344 14.147 12.937 1.00 15.51 H HETATM 95 H041 DZI A 5 8.959 15.968 14.591 1.00 27.39 H HETATM 96 H042 DZI A 5 10.530 15.822 14.448 1.00 27.39 H HETATM 97 H043 DZI A 5 9.686 16.484 13.281 1.00 27.39 H ATOM 98 N ILE A 6 9.458 11.734 11.306 1.00 4.16 N ATOM 99 CA ILE A 6 9.078 11.596 9.906 1.00 7.99 C ATOM 100 C ILE A 6 9.257 10.130 9.537 1.00 5.98 C ATOM 101 O ILE A 6 10.355 9.593 9.668 1.00 7.44 O ATOM 102 CB ILE A 6 9.925 12.511 8.993 1.00 11.16 C ATOM 103 CG1 ILE A 6 9.877 13.964 9.481 1.00 17.71 C ATOM 104 CG2 ILE A 6 9.451 12.419 7.550 1.00 12.56 C ATOM 105 CD1 ILE A 6 8.507 14.602 9.407 1.00 22.07 C ATOM 106 H ILE A 6 10.303 11.643 11.439 1.00 5.01 H ATOM 107 HA ILE A 6 8.155 11.865 9.775 1.00 9.61 H ATOM 108 HB ILE A 6 10.844 12.206 9.036 1.00 13.41 H ATOM 109 HG12 ILE A 6 10.163 13.988 10.408 1.00 21.27 H ATOM 110 HG13 ILE A 6 10.478 14.494 8.935 1.00 21.27 H ATOM 111 HG21 ILE A 6 9.918 13.085 7.021 1.00 15.09 H ATOM 112 HG22 ILE A 6 9.645 11.531 7.210 1.00 15.09 H ATOM 113 HG23 ILE A 6 8.496 12.583 7.520 1.00 15.09 H ATOM 114 HD11 ILE A 6 8.236 14.660 8.477 1.00 26.50 H ATOM 115 HD12 ILE A 6 7.877 14.055 9.902 1.00 26.50 H ATOM 116 HD13 ILE A 6 8.550 15.490 9.795 1.00 26.50 H ATOM 117 N SER A 7 8.190 9.476 9.084 1.00 5.10 N ATOM 118 CA SER A 7 8.238 8.029 8.876 1.00 3.73 C ATOM 119 C SER A 7 9.012 7.626 7.619 1.00 2.27 C ATOM 120 O SER A 7 9.786 6.667 7.656 1.00 5.62 O ATOM 121 CB SER A 7 6.823 7.449 8.804 1.00 2.45 C ATOM 122 OG SER A 7 6.185 7.794 7.593 1.00 4.69 O ATOM 123 H SER A 7 7.436 9.842 8.893 1.00 6.14 H ATOM 124 HA SER A 7 8.706 7.647 9.635 1.00 4.49 H ATOM 125 HB2 SER A 7 6.877 6.483 8.866 1.00 2.96 H ATOM 126 HB3 SER A 7 6.302 7.800 9.544 1.00 2.96 H ATOM 127 HG SER A 7 5.426 7.437 7.556 1.00 5.65 H HETATM 128 N DZT A 8 8.798 8.336 6.512 1.00 2.27 N HETATM 129 CA DZT A 8 9.378 7.923 5.236 1.00 1.92 C HETATM 130 C DZT A 8 8.300 7.439 4.262 1.00 2.44 C HETATM 131 O DZT A 8 8.578 7.207 3.059 1.00 3.40 O HETATM 132 C01 DZT A 8 11.402 9.386 5.499 1.00 4.53 C HETATM 133 C02 DZT A 8 10.261 8.976 4.566 1.00 4.52 C HETATM 134 N2 DZT A 8 9.460 10.134 4.213 1.00 4.71 N HETATM 135 H DZT A 8 8.322 9.053 6.504 1.00 2.74 H HETATM 136 H2 DZT A 8 8.945 10.495 4.799 1.00 5.66 H HETATM 137 HA DZT A 8 9.917 7.155 5.485 1.00 2.32 H HETATM 138 H011 DZT A 8 12.203 9.551 4.977 1.00 5.46 H HETATM 139 H012 DZT A 8 11.155 10.193 5.976 1.00 5.46 H HETATM 140 H013 DZT A 8 11.572 8.673 6.134 1.00 5.46 H HETATM 141 H021 DZT A 8 10.645 8.599 3.759 1.00 5.44 H ATOM 142 N ALA A 9 7.072 7.278 4.753 1.00 3.21 N ATOM 143 CA ALA A 9 5.967 6.812 3.913 1.00 1.63 C ATOM 144 C ALA A 9 5.695 7.780 2.764 1.00 4.55 C ATOM 145 O ALA A 9 5.409 7.363 1.640 1.00 3.56 O ATOM 146 CB ALA A 9 4.714 6.620 4.750 1.00 2.18 C ATOM 147 H ALA A 9 6.852 7.432 5.570 1.00 3.87 H ATOM 148 HA ALA A 9 6.210 5.955 3.528 1.00 1.97 H ATOM 149 HB1 ALA A 9 4.887 5.948 5.427 1.00 2.64 H ATOM 150 HB2 ALA A 9 4.484 7.463 5.171 1.00 2.64 H ATOM 151 HB3 ALA A 9 3.991 6.330 4.172 1.00 2.64 H ATOM 152 N ARG A 10 5.768 9.077 3.059 1.00 2.61 N ATOM 153 CA ARG A 10 5.678 10.118 2.039 1.00 4.97 C ATOM 154 C ARG A 10 7.060 10.717 1.804 1.00 3.91 C ATOM 155 O ARG A 10 7.694 10.426 0.787 1.00 1.86 O ATOM 156 CB ARG A 10 4.662 11.189 2.450 1.00 4.37 C ATOM 157 CG ARG A 10 3.221 10.689 2.545 1.00 4.35 C ATOM 158 CD ARG A 10 2.616 10.393 1.173 1.00 2.26 C ATOM 159 NE ARG A 10 2.580 11.578 0.313 1.00 4.23 N ATOM 160 CZ ARG A 10 1.556 12.423 0.217 1.00 6.37 C ATOM 161 NH1 ARG A 10 0.448 12.235 0.926 1.00 6.35 N ATOM 162 NH2 ARG A 10 1.642 13.466 -0.602 1.00 7.05 N ATOM 163 H ARG A 10 5.872 9.383 3.856 1.00 3.14 H ATOM 164 HA ARG A 10 5.366 9.731 1.206 1.00 5.97 H ATOM 165 HB2 ARG A 10 4.910 11.533 3.322 1.00 5.26 H ATOM 166 HB3 ARG A 10 4.682 11.903 1.794 1.00 5.26 H ATOM 167 HG2 ARG A 10 3.202 9.870 3.065 1.00 5.24 H ATOM 168 HG3 ARG A 10 2.676 11.367 2.974 1.00 5.24 H ATOM 169 HD2 ARG A 10 3.150 9.715 0.730 1.00 2.73 H ATOM 170 HD3 ARG A 10 1.707 10.076 1.288 1.00 2.73 H ATOM 171 HE ARG A 10 3.274 11.740 -0.168 1.00 5.09 H ATOM 172 HH11 ARG A 10 0.386 11.560 1.455 1.00 7.64 H ATOM 173 HH12 ARG A 10 -0.206 12.788 0.855 1.00 7.64 H ATOM 174 HH21 ARG A 10 2.356 13.591 -1.065 1.00 8.48 H ATOM 175 HH22 ARG A 10 0.984 14.015 -0.669 1.00 8.48 H ATOM 176 N ILE A 11 7.556 11.531 2.730 1.00 2.34 N ATOM 177 CA ILE A 11 8.929 12.010 2.681 1.00 7.37 C ATOM 178 C ILE A 11 9.869 10.869 3.057 1.00 4.15 C ATOM 179 O ILE A 11 10.835 10.583 2.349 1.00 5.26 O ATOM 180 CB ILE A 11 9.132 13.221 3.611 1.00 7.75 C ATOM 181 CG1 ILE A 11 8.519 14.477 2.988 1.00 14.60 C ATOM 182 CG2 ILE A 11 10.613 13.439 3.896 1.00 8.59 C ATOM 183 CD1 ILE A 11 8.391 15.635 3.956 1.00 23.58 C ATOM 184 H ILE A 11 7.110 11.823 3.405 1.00 2.82 H ATOM 185 HA ILE A 11 9.136 12.303 1.780 1.00 8.86 H ATOM 186 HB ILE A 11 8.682 13.039 4.451 1.00 9.31 H ATOM 187 HG12 ILE A 11 9.080 14.766 2.252 1.00 17.53 H ATOM 188 HG13 ILE A 11 7.630 14.262 2.663 1.00 17.53 H ATOM 189 HG21 ILE A 11 10.739 14.334 4.247 1.00 10.33 H ATOM 190 HG22 ILE A 11 10.909 12.783 4.546 1.00 10.33 H ATOM 191 HG23 ILE A 11 11.112 13.334 3.070 1.00 10.33 H ATOM 192 HD11 ILE A 11 9.273 15.993 4.140 1.00 28.31 H ATOM 193 HD12 ILE A 11 7.832 16.321 3.557 1.00 28.31 H ATOM 194 HD13 ILE A 11 7.986 15.317 4.778 1.00 28.31 H TER HETATM 195 CL CL B 101 6.692 10.780 5.722 1.00 5.56 Cl TER END