REMARK 3 REFINEMENT. REMARK 3 PROGRAM : PHENIX (phenix.refine: 1.9_1692) REMARK 3 AUTHORS : Adams,Afonine,Burnley,Chen,Davis,Echols,Gildea, REMARK 3 : Gopal,Gros,Grosse-Kunstleve,Headd,Hung,Immormino, REMARK 3 : Ioerger,McCoy,McKee,Moriarty,Pai,Read,Richardson, REMARK 3 : Richardson,Romo,Sacchettini,Sauter,Smith,Storoni, REMARK 3 : Terwilliger,Zwart REMARK 3 REMARK 3 REFINEMENT TARGET : ML REMARK 3 REMARK 3 DATA USED IN REFINEMENT. REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 1.413 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 21.249 REMARK 3 MIN(FOBS/SIGMA_FOBS) : 1.33 REMARK 3 COMPLETENESS FOR RANGE (%) : 94.06 REMARK 3 NUMBER OF REFLECTIONS : 5401 REMARK 3 NUMBER OF REFLECTIONS (NON-ANOMALOUS) : 5401 REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT. REMARK 3 R VALUE (WORKING + TEST SET) : 0.2072 REMARK 3 R VALUE (WORKING SET) : 0.2036 REMARK 3 FREE R VALUE : 0.2375 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 10.28 REMARK 3 FREE R VALUE TEST SET COUNT : 555 REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT (IN BINS). REMARK 3 BIN RESOLUTION RANGE COMPL. NWORK NFREE RWORK RFREE REMARK 3 1 21.2519 - 2.2431 1.00 1305 148 0.1780 0.2220 REMARK 3 2 2.2431 - 1.7807 1.00 1291 146 0.1825 0.2028 REMARK 3 3 1.7807 - 1.5557 1.00 1289 142 0.2762 0.3091 REMARK 3 4 1.5557 - 1.4135 0.76 961 119 0.3408 0.3426 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) : 0.21 REMARK 3 PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 30.55 REMARK 3 REMARK 3 STRUCTURE FACTORS CALCULATION ALGORITHM : FFT REMARK 3 REMARK 3 DEVIATIONS FROM IDEAL VALUES. REMARK 3 RMSD MAX COUNT REMARK 3 BOND : 0.003 0.013 213 REMARK 3 ANGLE : 0.622 3.770 273 REMARK 3 CHIRALITY : 0.044 0.133 37 REMARK 3 PLANARITY : 0.003 0.015 31 REMARK 3 DIHEDRAL : 9.111 33.485 69 REMARK 3 MIN NONBONDED DISTANCE : 2.298 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 : 0.00 % REMARK 3 FAVORED : 100.00 % REMARK 3 ROTAMER OUTLIERS : 0.00 % REMARK 3 CBETA DEVIATIONS : 0 REMARK 3 REMARK 3 ATOMIC DISPLACEMENT PARAMETERS. REMARK 3 WILSON B : 14.55 REMARK 3 RMS(B_ISO_OR_EQUIVALENT_BONDED) : 3.54 REMARK 3 ATOMS NUMBER OF ATOMS REMARK 3 ISO. ANISO. REMARK 3 ALL : 444 0 REMARK 3 ALL (NO H) : 226 0 REMARK 3 SOLVENT : 27 0 REMARK 3 NON-SOLVENT : 199 0 REMARK 3 HYDROGENS : 218 0 REMARK 3 CRYST1 30.051 30.051 67.399 90.00 90.00 90.00 I 4 SCALE1 0.033276 0.000000 0.000000 0.00000 SCALE2 0.000000 0.033276 0.000000 0.00000 SCALE3 0.000000 0.000000 0.014837 0.00000 HETATM 1 C ACE A 21 14.081 -9.558 -18.812 1.00 15.67 C HETATM 2 O ACE A 21 13.325 -8.678 -18.399 1.00 14.75 O HETATM 3 CH3 ACE A 21 15.423 -9.227 -19.394 1.00 15.28 C HETATM 4 H1 ACE A 21 16.206 -9.647 -18.763 1.00 18.33 H HETATM 5 H2 ACE A 21 15.499 -9.649 -20.396 1.00 18.33 H HETATM 6 H3 ACE A 21 15.540 -8.145 -19.445 1.00 18.33 H ATOM 7 N SER A 22 13.818 -10.853 -18.649 1.00 12.75 N ATOM 8 CA SER A 22 12.541 -11.298 -18.102 1.00 13.62 C ATOM 9 C SER A 22 12.648 -12.632 -17.368 1.00 13.04 C ATOM 10 O SER A 22 13.538 -13.452 -17.637 1.00 13.55 O ATOM 11 CB SER A 22 11.486 -11.396 -19.206 1.00 16.09 C ATOM 12 OG SER A 22 11.907 -12.261 -20.245 1.00 15.93 O ATOM 13 HA SER A 22 12.229 -10.644 -17.458 1.00 16.34 H ATOM 14 HB2 SER A 22 10.663 -11.739 -18.825 1.00 19.31 H ATOM 15 HB3 SER A 22 11.335 -10.512 -19.575 1.00 19.31 H ATOM 16 HG SER A 22 12.037 -13.033 -19.941 1.00 19.12 H ATOM 17 H SER A 22 14.401 -11.480 -18.731 1.00 15.30 H ATOM 18 N SER A 23 11.708 -12.830 -16.447 1.00 12.77 N ATOM 19 CA SER A 23 11.708 -13.970 -15.544 1.00 12.29 C ATOM 20 C SER A 23 10.355 -14.665 -15.566 1.00 14.67 C ATOM 21 O SER A 23 9.364 -14.103 -16.032 1.00 13.54 O ATOM 22 CB SER A 23 11.996 -13.492 -14.120 1.00 12.72 C ATOM 23 OG SER A 23 13.225 -12.790 -14.052 1.00 12.53 O ATOM 24 H SER A 23 11.042 -12.300 -16.325 1.00 15.32 H ATOM 25 HA SER A 23 12.390 -14.608 -15.804 1.00 14.74 H ATOM 26 HB2 SER A 23 11.281 -12.902 -13.836 1.00 15.26 H ATOM 27 HB3 SER A 23 12.041 -14.263 -13.533 1.00 15.26 H ATOM 28 HG SER A 23 13.855 -13.290 -14.295 1.00 15.04 H ATOM 29 N ASP A 24 10.321 -15.891 -15.056 1.00 12.27 N ATOM 30 CA ASP A 24 9.069 -16.607 -14.857 1.00 14.06 C ATOM 31 C ASP A 24 8.175 -15.767 -13.946 1.00 11.89 C ATOM 32 O ASP A 24 8.670 -15.167 -12.994 1.00 10.45 O ATOM 33 CB ASP A 24 9.347 -17.958 -14.202 1.00 13.23 C ATOM 34 CG ASP A 24 8.157 -18.892 -14.258 1.00 19.05 C ATOM 35 OD1 ASP A 24 8.204 -19.865 -15.039 1.00 18.71 O ATOM 36 OD2 ASP A 24 7.175 -18.654 -13.524 1.00 20.44 O+1 ATOM 37 H ASP A 24 11.018 -16.334 -14.815 1.00 14.73 H ATOM 38 HA ASP A 24 8.639 -16.753 -15.712 1.00 16.87 H ATOM 39 HB2 ASP A 24 10.090 -18.382 -14.656 1.00 15.88 H ATOM 40 HB3 ASP A 24 9.569 -17.814 -13.269 1.00 15.88 H ATOM 41 N PRO A 25 6.862 -15.707 -14.234 1.00 14.22 N ATOM 42 CA PRO A 25 5.969 -14.918 -13.374 1.00 14.66 C ATOM 43 C PRO A 25 6.030 -15.338 -11.907 1.00 12.49 C ATOM 44 O PRO A 25 5.851 -14.502 -11.022 1.00 15.74 O ATOM 45 CB PRO A 25 4.582 -15.210 -13.951 1.00 19.22 C ATOM 46 CG PRO A 25 4.833 -15.528 -15.376 1.00 19.38 C ATOM 47 CD PRO A 25 6.146 -16.258 -15.400 1.00 17.42 C ATOM 48 HA PRO A 25 6.164 -13.971 -13.453 1.00 17.60 H ATOM 49 HB2 PRO A 25 4.188 -15.969 -13.492 1.00 23.06 H ATOM 50 HB3 PRO A 25 4.019 -14.425 -13.867 1.00 23.06 H ATOM 51 HG2 PRO A 25 4.121 -16.094 -15.714 1.00 23.26 H ATOM 52 HG3 PRO A 25 4.889 -14.706 -15.888 1.00 23.26 H ATOM 53 HD2 PRO A 25 6.006 -17.212 -15.293 1.00 20.90 H ATOM 54 HD3 PRO A 25 6.623 -16.057 -16.220 1.00 20.90 H ATOM 55 N LEU A 26 6.286 -16.619 -11.663 1.00 15.78 N ATOM 56 CA LEU A 26 6.396 -17.143 -10.306 1.00 15.87 C ATOM 57 C LEU A 26 7.575 -16.497 -9.583 1.00 13.97 C ATOM 58 O LEU A 26 7.481 -16.146 -8.408 1.00 16.94 O ATOM 59 CB LEU A 26 6.574 -18.663 -10.348 1.00 21.04 C ATOM 60 CG LEU A 26 5.961 -19.491 -9.216 1.00 31.03 C ATOM 61 CD1 LEU A 26 6.000 -20.965 -9.587 1.00 39.13 C ATOM 62 CD2 LEU A 26 6.673 -19.261 -7.893 1.00 34.14 C ATOM 63 H LEU A 26 6.402 -17.212 -12.275 1.00 18.94 H ATOM 64 HA LEU A 26 5.585 -16.941 -9.814 1.00 19.05 H ATOM 65 HB2 LEU A 26 6.185 -18.987 -11.175 1.00 25.25 H ATOM 66 HB3 LEU A 26 7.526 -18.851 -10.352 1.00 25.25 H ATOM 67 HG LEU A 26 5.032 -19.235 -9.105 1.00 37.23 H ATOM 68 HD11 LEU A 26 5.616 -21.483 -8.862 1.00 46.95 H ATOM 69 HD12 LEU A 26 5.486 -21.100 -10.399 1.00 46.95 H ATOM 70 HD13 LEU A 26 6.922 -21.230 -9.731 1.00 46.95 H ATOM 71 HD21 LEU A 26 6.346 -19.902 -7.243 1.00 40.96 H ATOM 72 HD22 LEU A 26 7.627 -19.379 -8.024 1.00 40.96 H ATOM 73 HD23 LEU A 26 6.490 -18.359 -7.589 1.00 40.96 H ATOM 74 N VAL A 27 8.685 -16.339 -10.296 1.00 11.83 N ATOM 75 CA VAL A 27 9.892 -15.758 -9.720 1.00 13.12 C ATOM 76 C VAL A 27 9.699 -14.269 -9.435 1.00 11.83 C ATOM 77 O VAL A 27 10.173 -13.760 -8.418 1.00 12.21 O ATOM 78 CB VAL A 27 11.107 -15.971 -10.648 1.00 13.68 C ATOM 79 CG1 VAL A 27 12.348 -15.276 -10.099 1.00 12.65 C ATOM 80 CG2 VAL A 27 11.373 -17.457 -10.819 1.00 12.81 C ATOM 81 HA VAL A 27 10.081 -16.200 -8.877 1.00 15.74 H ATOM 82 HB VAL A 27 10.911 -15.596 -11.521 1.00 16.41 H ATOM 83 HG11 VAL A 27 13.130 -15.621 -10.559 1.00 15.18 H ATOM 84 HG12 VAL A 27 12.272 -14.321 -10.250 1.00 15.18 H ATOM 85 HG13 VAL A 27 12.417 -15.459 -9.149 1.00 15.18 H ATOM 86 HG21 VAL A 27 12.135 -17.575 -11.407 1.00 15.37 H ATOM 87 HG22 VAL A 27 11.562 -17.845 -9.950 1.00 15.37 H ATOM 88 HG23 VAL A 27 10.589 -17.877 -11.205 1.00 15.37 H ATOM 89 H VAL A 27 8.765 -16.562 -11.123 1.00 14.19 H ATOM 90 N VAL A 28 9.006 -13.575 -10.333 1.00 11.17 N ATOM 91 CA VAL A 28 8.686 -12.167 -10.123 1.00 14.84 C ATOM 92 C VAL A 28 7.824 -12.022 -8.873 1.00 13.18 C ATOM 93 O VAL A 28 8.051 -11.135 -8.052 1.00 13.34 O ATOM 94 CB VAL A 28 7.936 -11.562 -11.330 1.00 15.02 C ATOM 95 CG1 VAL A 28 7.616 -10.089 -11.086 1.00 17.26 C ATOM 96 CG2 VAL A 28 8.756 -11.714 -12.601 1.00 14.01 C ATOM 97 H VAL A 28 8.708 -13.898 -11.072 1.00 13.40 H ATOM 98 HA VAL A 28 9.506 -11.666 -9.990 1.00 17.80 H ATOM 99 HB VAL A 28 7.099 -12.036 -11.453 1.00 18.02 H ATOM 100 HG11 VAL A 28 7.339 -9.685 -11.923 1.00 20.71 H ATOM 101 HG12 VAL A 28 6.900 -10.022 -10.435 1.00 20.71 H ATOM 102 HG13 VAL A 28 8.411 -9.645 -10.753 1.00 20.71 H ATOM 103 HG21 VAL A 28 8.280 -11.294 -13.335 1.00 16.81 H ATOM 104 HG22 VAL A 28 9.616 -11.283 -12.474 1.00 16.81 H ATOM 105 HG23 VAL A 28 8.883 -12.657 -12.786 1.00 16.81 H ATOM 106 N ALA A 29 6.837 -12.903 -8.736 1.00 13.09 N ATOM 107 CA ALA A 29 5.958 -12.903 -7.571 1.00 14.71 C ATOM 108 C ALA A 29 6.754 -13.118 -6.288 1.00 16.17 C ATOM 109 O ALA A 29 6.557 -12.412 -5.299 1.00 15.75 O ATOM 110 CB ALA A 29 4.894 -13.982 -7.716 1.00 15.90 C ATOM 111 H ALA A 29 6.654 -13.517 -9.310 1.00 15.70 H ATOM 112 HA ALA A 29 5.511 -12.044 -7.509 1.00 17.65 H ATOM 113 HB1 ALA A 29 4.317 -13.963 -6.936 1.00 19.08 H ATOM 114 HB2 ALA A 29 4.375 -13.807 -8.517 1.00 19.08 H ATOM 115 HB3 ALA A 29 5.328 -14.846 -7.785 1.00 19.08 H ATOM 116 N ALA A 30 7.655 -14.095 -6.313 1.00 11.95 N ATOM 117 CA ALA A 30 8.465 -14.428 -5.145 1.00 13.37 C ATOM 118 C ALA A 30 9.359 -13.260 -4.743 1.00 14.14 C ATOM 119 O ALA A 30 9.540 -12.986 -3.556 1.00 14.25 O ATOM 120 CB ALA A 30 9.308 -15.663 -5.423 1.00 15.57 C ATOM 121 HA ALA A 30 7.878 -14.627 -4.399 1.00 16.04 H ATOM 122 HB1 ALA A 30 9.835 -15.869 -4.635 1.00 18.69 H ATOM 123 HB2 ALA A 30 8.720 -16.406 -5.632 1.00 18.69 H ATOM 124 HB3 ALA A 30 9.894 -15.482 -6.175 1.00 18.69 H ATOM 125 H ALA A 30 7.818 -14.585 -7.001 1.00 14.34 H ATOM 126 N SER A 31 9.913 -12.574 -5.738 1.00 12.51 N ATOM 127 CA SER A 31 10.816 -11.458 -5.484 1.00 11.98 C ATOM 128 C SER A 31 10.077 -10.281 -4.850 1.00 15.76 C ATOM 129 O SER A 31 10.606 -9.614 -3.963 1.00 15.09 O ATOM 130 CB SER A 31 11.497 -11.019 -6.781 1.00 14.55 C ATOM 131 OG SER A 31 12.353 -12.035 -7.275 1.00 17.65 O ATOM 132 H SER A 31 9.781 -12.736 -6.572 1.00 15.01 H ATOM 133 HA SER A 31 11.506 -11.746 -4.866 1.00 14.38 H ATOM 134 HB2 SER A 31 10.816 -10.830 -7.446 1.00 17.46 H ATOM 135 HB3 SER A 31 12.021 -10.222 -6.608 1.00 17.46 H ATOM 136 HG SER A 31 11.911 -12.732 -7.430 1.00 21.17 H ATOM 137 N ILE A 32 8.853 -10.032 -5.305 1.00 14.93 N ATOM 138 CA ILE A 32 8.029 -8.964 -4.744 1.00 14.11 C ATOM 139 C ILE A 32 7.693 -9.268 -3.286 1.00 14.35 C ATOM 140 O ILE A 32 7.784 -8.394 -2.424 1.00 14.25 O ATOM 141 CB ILE A 32 6.728 -8.775 -5.557 1.00 14.55 C ATOM 142 CG1 ILE A 32 7.054 -8.212 -6.942 1.00 18.51 C ATOM 143 CG2 ILE A 32 5.757 -7.833 -4.836 1.00 20.94 C ATOM 144 CD1 ILE A 32 5.914 -8.306 -7.936 1.00 23.71 C ATOM 145 H ILE A 32 8.474 -10.469 -5.941 1.00 17.92 H ATOM 146 HA ILE A 32 8.526 -8.131 -4.772 1.00 16.93 H ATOM 147 HB ILE A 32 6.301 -9.639 -5.665 1.00 17.45 H ATOM 148 HG12 ILE A 32 7.286 -7.275 -6.849 1.00 22.22 H ATOM 149 HG13 ILE A 32 7.807 -8.700 -7.309 1.00 22.22 H ATOM 150 HG21 ILE A 32 5.082 -7.530 -5.463 1.00 25.13 H ATOM 151 HG22 ILE A 32 5.333 -8.310 -4.106 1.00 25.13 H ATOM 152 HG23 ILE A 32 6.252 -7.073 -4.494 1.00 25.13 H ATOM 153 HD11 ILE A 32 6.248 -8.088 -8.820 1.00 28.45 H ATOM 154 HD12 ILE A 32 5.564 -9.211 -7.929 1.00 28.45 H ATOM 155 HD13 ILE A 32 5.218 -7.680 -7.682 1.00 28.45 H ATOM 156 N ILE A 33 7.302 -10.511 -3.022 1.00 12.05 N ATOM 157 CA ILE A 33 6.981 -10.948 -1.668 1.00 14.85 C ATOM 158 C ILE A 33 8.196 -10.807 -0.758 1.00 16.32 C ATOM 159 O ILE A 33 8.075 -10.380 0.389 1.00 16.29 O ATOM 160 CB ILE A 33 6.486 -12.413 -1.662 1.00 17.82 C ATOM 161 CG1 ILE A 33 5.096 -12.495 -2.295 1.00 17.49 C ATOM 162 CG2 ILE A 33 6.431 -12.977 -0.239 1.00 20.79 C ATOM 163 CD1 ILE A 33 4.681 -13.893 -2.697 1.00 19.72 C ATOM 164 HA ILE A 33 6.272 -10.389 -1.314 1.00 17.82 H ATOM 165 HB ILE A 33 7.099 -12.951 -2.187 1.00 21.39 H ATOM 166 HG12 ILE A 33 4.444 -12.165 -1.657 1.00 20.99 H ATOM 167 HG13 ILE A 33 5.083 -11.943 -3.092 1.00 20.99 H ATOM 168 HG21 ILE A 33 5.869 -13.767 -0.232 1.00 24.94 H ATOM 169 HG22 ILE A 33 7.328 -13.211 0.046 1.00 24.94 H ATOM 170 HG23 ILE A 33 6.059 -12.304 0.352 1.00 24.94 H ATOM 171 HD11 ILE A 33 3.860 -13.842 -3.211 1.00 23.66 H ATOM 172 HD12 ILE A 33 5.385 -14.287 -3.236 1.00 23.66 H ATOM 173 HD13 ILE A 33 4.539 -14.425 -1.899 1.00 23.66 H ATOM 174 H ILE A 33 7.214 -11.126 -3.616 1.00 14.46 H ATOM 175 N GLY A 34 9.365 -11.167 -1.277 1.00 16.59 N ATOM 176 CA GLY A 34 10.598 -11.080 -0.516 1.00 17.07 C ATOM 177 C GLY A 34 10.934 -9.655 -0.112 1.00 18.69 C ATOM 178 O GLY A 34 11.342 -9.406 1.022 1.00 16.94 O ATOM 179 H GLY A 34 9.468 -11.468 -2.076 1.00 19.91 H ATOM 180 HA2 GLY A 34 10.519 -11.616 0.288 1.00 20.48 H ATOM 181 HA3 GLY A 34 11.331 -11.429 -1.048 1.00 20.48 H ATOM 182 N ILE A 35 10.764 -8.717 -1.040 1.00 14.87 N ATOM 183 CA ILE A 35 11.041 -7.310 -0.764 1.00 17.18 C ATOM 184 C ILE A 35 10.050 -6.762 0.257 1.00 15.25 C ATOM 185 O ILE A 35 10.436 -6.060 1.189 1.00 15.50 O ATOM 186 H ILE A 35 10.488 -8.870 -1.840 1.00 17.85 H ATOM 187 HA ILE A 35 11.934 -7.228 -0.393 1.00 20.62 H ATOM 188 CB ILE A 35 10.972 -6.448 -2.046 1.00 17.96 C ATOM 189 CG1 ILE A 35 12.049 -6.884 -3.039 1.00 17.65 C ATOM 190 CG2 ILE A 35 11.164 -4.967 -1.716 1.00 18.13 C ATOM 191 CD1 ILE A 35 11.841 -6.354 -4.447 1.00 23.47 C ATOM 192 HB ILE A 35 10.101 -6.567 -2.457 1.00 21.55 H ATOM 193 HG12 ILE A 35 12.907 -6.556 -2.727 1.00 21.18 H ATOM 194 HG13 ILE A 35 12.068 -7.851 -3.083 1.00 21.18 H ATOM 195 HG21 ILE A 35 11.355 -4.481 -2.532 1.00 21.75 H ATOM 196 HG22 ILE A 35 10.352 -4.622 -1.313 1.00 21.75 H ATOM 197 HG23 ILE A 35 11.906 -4.876 -1.098 1.00 21.75 H ATOM 198 HD11 ILE A 35 12.463 -6.797 -5.045 1.00 28.17 H ATOM 199 HD12 ILE A 35 10.929 -6.539 -4.722 1.00 28.17 H ATOM 200 HD13 ILE A 35 12.000 -5.397 -4.454 1.00 28.17 H ATOM 201 N LEU A 36 8.773 -7.084 0.073 1.00 16.21 N ATOM 202 CA LEU A 36 7.727 -6.594 0.965 1.00 19.26 C ATOM 203 C LEU A 36 7.904 -7.169 2.364 1.00 15.60 C ATOM 204 O LEU A 36 7.591 -6.514 3.358 1.00 17.01 O ATOM 205 H LEU A 36 8.485 -7.586 -0.563 1.00 19.46 H ATOM 206 HA LEU A 36 7.792 -5.629 1.029 1.00 23.11 H ATOM 207 CB LEU A 36 6.344 -6.946 0.413 1.00 17.65 C ATOM 208 CG LEU A 36 5.927 -6.172 -0.842 1.00 19.15 C ATOM 209 CD1 LEU A 36 4.667 -6.765 -1.458 1.00 25.51 C ATOM 210 CD2 LEU A 36 5.719 -4.698 -0.522 1.00 33.23 C ATOM 211 HB2 LEU A 36 6.332 -7.890 0.191 1.00 21.19 H ATOM 212 HB3 LEU A 36 5.683 -6.766 1.100 1.00 21.19 H ATOM 213 HG LEU A 36 6.637 -6.235 -1.499 1.00 22.98 H ATOM 214 HD11 LEU A 36 4.433 -6.255 -2.249 1.00 30.61 H ATOM 215 HD12 LEU A 36 4.838 -7.689 -1.698 1.00 30.61 H ATOM 216 HD13 LEU A 36 3.947 -6.719 -0.809 1.00 30.61 H ATOM 217 HD21 LEU A 36 5.325 -4.261 -1.293 1.00 39.88 H ATOM 218 HD22 LEU A 36 5.125 -4.622 0.241 1.00 39.88 H ATOM 219 HD23 LEU A 36 6.576 -4.294 -0.315 1.00 39.88 H ATOM 220 N HIS A 37 8.407 -8.396 2.435 1.00 15.87 N ATOM 221 CA HIS A 37 8.724 -9.017 3.713 1.00 16.68 C ATOM 222 C HIS A 37 9.791 -8.202 4.442 1.00 16.04 C ATOM 223 O HIS A 37 9.667 -7.927 5.635 1.00 17.02 O ATOM 224 CB HIS A 37 9.211 -10.451 3.501 1.00 20.04 C ATOM 225 CG HIS A 37 9.441 -11.206 4.773 1.00 22.10 C ATOM 226 CD2 HIS A 37 9.179 -10.882 6.062 1.00 24.03 C ATOM 227 ND1 HIS A 37 10.007 -12.462 4.801 1.00 26.53 N ATOM 228 CE1 HIS A 37 10.086 -12.878 6.053 1.00 21.61 C ATOM 229 NE2 HIS A 37 9.591 -11.939 6.837 1.00 22.08 N ATOM 230 H HIS A 37 8.574 -8.893 1.753 1.00 19.05 H ATOM 231 HA HIS A 37 7.927 -9.042 4.265 1.00 20.01 H ATOM 232 HB2 HIS A 37 8.546 -10.934 2.986 1.00 24.05 H ATOM 233 HB3 HIS A 37 10.050 -10.428 3.015 1.00 24.05 H ATOM 234 HD2 HIS A 37 8.794 -10.092 6.366 1.00 28.83 H ATOM 235 HE1 HIS A 37 10.431 -13.693 6.332 1.00 25.94 H ATOM 236 HE2 HIS A 37 9.534 -11.982 7.694 1.00 26.49 H ATOM 237 HD1 HIS A 37 10.270 -12.905 4.112 1.00 31.84 H ATOM 238 N LEU A 38 10.833 -7.811 3.715 1.00 14.50 N ATOM 239 CA LEU A 38 11.923 -7.034 4.297 1.00 16.24 C ATOM 240 C LEU A 38 11.442 -5.665 4.775 1.00 15.68 C ATOM 241 O LEU A 38 11.795 -5.227 5.870 1.00 15.69 O ATOM 242 CB LEU A 38 13.061 -6.865 3.287 1.00 18.39 C ATOM 243 CG LEU A 38 14.296 -6.101 3.778 1.00 17.21 C ATOM 244 CD1 LEU A 38 14.945 -6.801 4.965 1.00 22.97 C ATOM 245 CD2 LEU A 38 15.302 -5.924 2.650 1.00 28.17 C ATOM 246 H LEU A 38 10.933 -7.984 2.878 1.00 17.40 H ATOM 247 HA LEU A 38 12.272 -7.512 5.065 1.00 19.48 H ATOM 248 HB2 LEU A 38 13.358 -7.747 3.013 1.00 22.07 H ATOM 249 HB3 LEU A 38 12.715 -6.389 2.516 1.00 22.07 H ATOM 250 HG LEU A 38 14.023 -5.217 4.069 1.00 20.65 H ATOM 251 HD11 LEU A 38 15.772 -6.345 5.186 1.00 27.56 H ATOM 252 HD12 LEU A 38 14.339 -6.770 5.721 1.00 27.56 H ATOM 253 HD13 LEU A 38 15.130 -7.722 4.725 1.00 27.56 H ATOM 254 HD21 LEU A 38 16.071 -5.438 2.987 1.00 33.81 H ATOM 255 HD22 LEU A 38 15.576 -6.798 2.332 1.00 33.81 H ATOM 256 HD23 LEU A 38 14.884 -5.426 1.930 1.00 33.81 H ATOM 257 N ILE A 39 10.638 -4.994 3.953 1.00 13.71 N ATOM 258 CA ILE A 39 10.129 -3.667 4.296 1.00 13.62 C ATOM 259 C ILE A 39 9.266 -3.720 5.555 1.00 13.71 C ATOM 260 O ILE A 39 9.445 -2.915 6.467 1.00 14.87 O ATOM 261 CB ILE A 39 9.322 -3.045 3.131 1.00 19.07 C ATOM 262 CG1 ILE A 39 10.243 -2.789 1.936 1.00 21.64 C ATOM 263 CG2 ILE A 39 8.663 -1.730 3.562 1.00 21.94 C ATOM 264 CD1 ILE A 39 9.524 -2.360 0.668 1.00 18.70 C ATOM 265 H ILE A 39 10.372 -5.285 3.189 1.00 16.45 H ATOM 266 HA ILE A 39 10.882 -3.083 4.478 1.00 16.34 H ATOM 267 HB ILE A 39 8.629 -3.669 2.863 1.00 22.89 H ATOM 268 HG12 ILE A 39 10.867 -2.085 2.172 1.00 25.97 H ATOM 269 HG13 ILE A 39 10.731 -3.603 1.737 1.00 25.97 H ATOM 270 HG21 ILE A 39 8.335 -1.263 2.779 1.00 26.33 H ATOM 271 HG22 ILE A 39 7.922 -1.924 4.157 1.00 26.33 H ATOM 272 HG23 ILE A 39 9.321 -1.183 4.019 1.00 26.33 H ATOM 273 HD11 ILE A 39 10.129 -2.453 -0.084 1.00 22.44 H ATOM 274 HD12 ILE A 39 8.747 -2.927 0.539 1.00 22.44 H ATOM 275 HD13 ILE A 39 9.247 -1.435 0.757 1.00 22.44 H ATOM 276 N LEU A 40 8.334 -4.668 5.603 1.00 13.66 N ATOM 277 C LEU A 40 8.271 -5.090 8.026 1.00 17.09 C ATOM 278 O LEU A 40 7.958 -4.565 9.094 1.00 16.19 O ATOM 279 HA LEU A 40 6.969 -3.992 6.896 1.00 18.62 H ATOM 280 CA LEU A 40 7.461 -4.817 6.763 1.00 15.52 C ATOM 281 CB LEU A 40 6.449 -5.945 6.542 1.00 17.19 C ATOM 282 CG LEU A 40 5.339 -5.675 5.523 1.00 24.04 C ATOM 283 CD1 LEU A 40 4.594 -6.960 5.198 1.00 23.18 C ATOM 284 CD2 LEU A 40 4.372 -4.619 6.038 1.00 33.17 C ATOM 285 HB2 LEU A 40 6.931 -6.731 6.240 1.00 20.62 H ATOM 286 HB3 LEU A 40 6.020 -6.138 7.390 1.00 20.62 H ATOM 287 HG LEU A 40 5.736 -5.342 4.703 1.00 28.85 H ATOM 288 HD11 LEU A 40 3.896 -6.765 4.554 1.00 27.81 H ATOM 289 HD12 LEU A 40 5.219 -7.601 4.825 1.00 27.81 H ATOM 290 HD13 LEU A 40 4.204 -7.313 6.013 1.00 27.81 H ATOM 291 HD21 LEU A 40 3.639 -4.529 5.409 1.00 39.81 H ATOM 292 HD22 LEU A 40 4.033 -4.897 6.903 1.00 39.81 H ATOM 293 HD23 LEU A 40 4.841 -3.774 6.122 1.00 39.81 H ATOM 294 H LEU A 40 8.187 -5.238 4.976 1.00 16.39 H ATOM 295 N TRP A 41 9.313 -5.908 7.902 1.00 16.80 N ATOM 296 CA TRP A 41 10.163 -6.227 9.044 1.00 15.28 C ATOM 297 C TRP A 41 10.863 -4.980 9.579 1.00 16.98 C ATOM 298 O TRP A 41 10.910 -4.758 10.789 1.00 17.37 O ATOM 299 CB TRP A 41 11.208 -7.280 8.673 1.00 19.17 C ATOM 300 CG TRP A 41 12.061 -7.678 9.839 1.00 19.37 C ATOM 301 CD1 TRP A 41 11.743 -8.577 10.816 1.00 22.19 C ATOM 302 CD2 TRP A 41 13.367 -7.182 10.161 1.00 28.70 C ATOM 303 CE2 TRP A 41 13.779 -7.830 11.344 1.00 28.64 C ATOM 304 CE3 TRP A 41 14.229 -6.257 9.563 1.00 30.02 C ATOM 305 NE1 TRP A 41 12.770 -8.675 11.722 1.00 25.56 N ATOM 306 CZ2 TRP A 41 15.015 -7.581 11.939 1.00 30.83 C ATOM 307 CZ3 TRP A 41 15.457 -6.013 10.157 1.00 34.07 C ATOM 308 CH2 TRP A 41 15.837 -6.672 11.332 1.00 31.85 C ATOM 309 H TRP A 41 9.548 -6.290 7.169 1.00 20.16 H ATOM 310 HA TRP A 41 9.612 -6.590 9.755 1.00 18.34 H ATOM 311 HB2 TRP A 41 10.756 -8.074 8.346 1.00 23.01 H ATOM 312 HB3 TRP A 41 11.789 -6.921 7.984 1.00 23.01 H ATOM 313 HD1 TRP A 41 10.946 -9.054 10.861 1.00 26.63 H ATOM 314 HE1 TRP A 41 12.778 -9.184 12.415 1.00 30.68 H ATOM 315 HE3 TRP A 41 13.983 -5.815 8.782 1.00 36.03 H ATOM 316 HZ2 TRP A 41 15.272 -8.018 12.719 1.00 36.99 H ATOM 317 HZ3 TRP A 41 16.038 -5.400 9.769 1.00 40.89 H ATOM 318 HH2 TRP A 41 16.667 -6.488 11.708 1.00 38.22 H ATOM 319 N ILE A 42 11.407 -4.174 8.673 1.00 12.89 N ATOM 320 CA ILE A 42 12.097 -2.946 9.058 1.00 15.32 C ATOM 321 C ILE A 42 11.136 -1.975 9.739 1.00 15.89 C ATOM 322 O ILE A 42 11.457 -1.410 10.783 1.00 15.86 O ATOM 323 CB ILE A 42 12.772 -2.270 7.838 1.00 18.73 C ATOM 324 CG1 ILE A 42 13.946 -3.126 7.354 1.00 17.14 C ATOM 325 CG2 ILE A 42 13.265 -0.860 8.188 1.00 17.15 C ATOM 326 CD1 ILE A 42 14.562 -2.674 6.043 1.00 22.34 C ATOM 327 H ILE A 42 11.391 -4.316 7.825 1.00 15.46 H ATOM 328 HA ILE A 42 12.794 -3.168 9.695 1.00 18.39 H ATOM 329 HB ILE A 42 12.121 -2.202 7.122 1.00 22.47 H ATOM 330 HG12 ILE A 42 14.643 -3.104 8.028 1.00 20.56 H ATOM 331 HG13 ILE A 42 13.638 -4.038 7.235 1.00 20.56 H ATOM 332 HG21 ILE A 42 13.867 -0.549 7.495 1.00 20.58 H ATOM 333 HG22 ILE A 42 12.504 -0.262 8.248 1.00 20.58 H ATOM 334 HG23 ILE A 42 13.731 -0.892 9.038 1.00 20.58 H ATOM 335 HD11 ILE A 42 15.124 -3.385 5.698 1.00 26.81 H ATOM 336 HD12 ILE A 42 13.851 -2.478 5.412 1.00 26.81 H ATOM 337 HD13 ILE A 42 15.094 -1.878 6.199 1.00 26.81 H ATOM 338 N LEU A 43 9.958 -1.789 9.150 1.00 13.92 N ATOM 339 CA LEU A 43 8.962 -0.882 9.712 1.00 14.18 C ATOM 340 C LEU A 43 8.519 -1.342 11.095 1.00 14.45 C ATOM 341 O LEU A 43 8.253 -0.524 11.973 1.00 18.43 O ATOM 342 CB LEU A 43 7.745 -0.777 8.790 1.00 17.79 C ATOM 343 CG LEU A 43 7.958 -0.090 7.439 1.00 19.75 C ATOM 344 CD1 LEU A 43 6.686 -0.153 6.608 1.00 20.58 C ATOM 345 CD2 LEU A 43 8.408 1.354 7.617 1.00 23.56 C ATOM 346 HA LEU A 43 9.353 0.001 9.802 1.00 17.02 H ATOM 347 HB2 LEU A 43 7.426 -1.675 8.607 1.00 21.35 H ATOM 348 HB3 LEU A 43 7.054 -0.282 9.257 1.00 21.35 H ATOM 349 HG LEU A 43 8.654 -0.559 6.954 1.00 23.70 H ATOM 350 HD11 LEU A 43 6.843 0.285 5.757 1.00 24.70 H ATOM 351 HD12 LEU A 43 6.450 -1.083 6.463 1.00 24.70 H ATOM 352 HD13 LEU A 43 5.974 0.299 7.087 1.00 24.70 H ATOM 353 HD21 LEU A 43 8.408 1.793 6.752 1.00 28.27 H ATOM 354 HD22 LEU A 43 7.793 1.804 8.217 1.00 28.27 H ATOM 355 HD23 LEU A 43 9.302 1.363 7.992 1.00 28.27 H ATOM 356 H LEU A 43 9.711 -2.177 8.423 1.00 16.70 H ATOM 357 N ASP A 44 8.441 -2.655 11.281 1.00 15.68 N ATOM 358 CA ASP A 44 8.051 -3.225 12.564 1.00 16.95 C ATOM 359 C ASP A 44 9.098 -2.920 13.630 1.00 18.07 C ATOM 360 O ASP A 44 8.763 -2.588 14.766 1.00 16.87 O ATOM 361 CB ASP A 44 7.873 -4.737 12.435 1.00 16.81 C ATOM 362 CG ASP A 44 7.295 -5.364 13.687 1.00 27.22 C ATOM 363 OD1 ASP A 44 6.066 -5.571 13.736 1.00 28.71 O ATOM 364 OD2 ASP A 44 8.069 -5.645 14.626 1.00 31.28 O+1 ATOM 365 H ASP A 44 8.610 -3.241 10.675 1.00 18.82 H ATOM 366 HA ASP A 44 7.206 -2.840 12.845 1.00 20.34 H ATOM 367 HB2 ASP A 44 7.269 -4.923 11.699 1.00 20.17 H ATOM 368 HB3 ASP A 44 8.737 -5.144 12.267 1.00 20.17 H ATOM 369 N ARG A 45 10.366 -3.035 13.250 1.00 16.25 N ATOM 370 CA ARG A 45 11.476 -2.799 14.167 1.00 19.07 C ATOM 371 C ARG A 45 11.619 -1.320 14.520 1.00 14.55 C ATOM 372 O ARG A 45 11.994 -0.979 15.641 1.00 19.80 O ATOM 373 CB ARG A 45 12.779 -3.317 13.552 1.00 24.56 C ATOM 374 CG ARG A 45 12.935 -4.835 13.601 1.00 29.94 C ATOM 375 CD ARG A 45 13.360 -5.311 14.983 1.00 43.86 C ATOM 376 NE ARG A 45 14.647 -4.743 15.387 1.00 52.16 N ATOM 377 CZ ARG A 45 15.802 -5.406 15.415 1.00 54.21 C ATOM 378 NH1 ARG A 45 15.866 -6.688 15.076 1.00 52.16 N+1 ATOM 379 NH2 ARG A 45 16.906 -4.779 15.797 1.00 51.18 N ATOM 380 H ARG A 45 10.613 -3.252 12.455 1.00 19.50 H ATOM 381 HA ARG A 45 11.316 -3.289 14.989 1.00 22.88 H ATOM 382 HB2 ARG A 45 12.809 -3.049 12.620 1.00 29.47 H ATOM 383 HB3 ARG A 45 13.526 -2.923 14.028 1.00 29.47 H ATOM 384 HG2 ARG A 45 12.086 -5.251 13.385 1.00 35.92 H ATOM 385 HG3 ARG A 45 13.614 -5.107 12.964 1.00 35.92 H ATOM 386 HD2 ARG A 45 12.695 -5.029 15.630 1.00 52.63 H ATOM 387 HD3 ARG A 45 13.428 -6.277 14.981 1.00 52.63 H ATOM 388 HE ARG A 45 14.657 -3.920 15.635 1.00 62.59 H ATOM 389 HH11 ARG A 45 15.163 -7.111 14.825 1.00 62.59 H ATOM 390 HH12 ARG A 45 16.622 -7.098 15.103 1.00 62.59 H ATOM 391 HH21 ARG A 45 16.874 -3.949 16.021 1.00 61.41 H ATOM 392 HH22 ARG A 45 17.654 -5.202 15.821 1.00 61.41 H ATOM 393 N LEU A 46 11.320 -0.447 13.562 1.00 15.66 N ATOM 394 CA LEU A 46 11.440 0.992 13.775 1.00 18.92 C ATOM 395 C LEU A 46 10.238 1.532 14.543 1.00 18.16 C ATOM 396 O LEU A 46 9.196 0.881 14.625 1.00 20.65 O ATOM 397 CB LEU A 46 11.573 1.726 12.437 1.00 23.30 C ATOM 398 CG LEU A 46 12.836 1.451 11.617 1.00 25.83 C ATOM 399 CD1 LEU A 46 12.764 2.182 10.286 1.00 26.64 C ATOM 400 CD2 LEU A 46 14.093 1.850 12.377 1.00 29.39 C ATOM 401 H LEU A 46 11.044 -0.663 12.777 1.00 18.79 H ATOM 402 HA LEU A 46 12.236 1.172 14.299 1.00 22.70 H ATOM 403 HB2 LEU A 46 10.814 1.483 11.883 1.00 27.96 H ATOM 404 HB3 LEU A 46 11.548 2.680 12.612 1.00 27.96 H ATOM 405 HG LEU A 46 12.893 0.501 11.433 1.00 30.99 H ATOM 406 HD11 LEU A 46 13.570 1.996 9.780 1.00 31.96 H ATOM 407 HD12 LEU A 46 11.987 1.870 9.797 1.00 31.96 H ATOM 408 HD13 LEU A 46 12.690 3.135 10.453 1.00 31.96 H ATOM 409 HD21 LEU A 46 14.859 1.761 11.788 1.00 35.26 H ATOM 410 HD22 LEU A 46 14.005 2.771 12.670 1.00 35.26 H ATOM 411 HD23 LEU A 46 14.197 1.267 13.145 1.00 35.26 H HETATM 412 N NH2 A 47 10.391 2.727 15.105 1.00 19.94 N HETATM 413 HN1 NH2 A 47 9.628 3.142 15.630 1.00 23.92 H HETATM 414 HN2 NH2 A 47 11.271 3.224 15.009 1.00 23.92 H TER HETATM 415 CA CA B 1 6.624 -20.991 -16.380 1.00 34.08 Ca HETATM 416 CL CL C 1 15.026 -15.026 -13.366 0.25 14.30 Cl HETATM 417 CA CA D 1 15.033 -15.020 -18.618 0.25 14.21 Ca HETATM 418 O HOH S 1 15.031 -15.025 -6.707 0.25 38.30 O HETATM 419 O AHOH S 2 13.784 -15.402 -3.798 0.40 35.42 O HETATM 420 O BHOH S 2 13.906 -12.274 -2.506 0.60 29.76 O HETATM 421 O AHOH S 3 11.540 -15.588 -1.553 0.56 32.35 O HETATM 422 O BHOH S 3 9.711 -15.219 -1.569 0.44 22.66 O HETATM 423 O BHOH S 4 15.026 -15.026 -2.045 0.16 39.86 O HETATM 424 O AHOH S 5 9.200 -15.422 0.628 0.48 22.55 O HETATM 425 O HOH S 6 10.474 -13.904 2.095 1.00 29.95 O HETATM 426 O HOH S 7 12.248 -16.326 1.751 1.00 46.18 O HETATM 427 O HOH S 8 15.030 -15.028 2.408 0.36 54.96 O HETATM 428 O HOH S 9 15.342 -13.122 -20.036 1.00 17.31 O HETATM 429 O HOH S 10 14.563 -12.558 -22.762 1.00 36.09 O HETATM 430 O HOH S 11 15.024 -15.023 -23.093 0.37 40.76 O HETATM 431 O HOH S 12 7.811 -19.637 -17.961 1.00 24.98 O HETATM 432 O HOH S 13 10.642 -20.240 -16.157 1.00 19.18 O HETATM 433 O HOH S 14 11.936 -22.926 -16.343 1.00 29.84 O HETATM 434 O HOH S 15 5.454 -20.318 -14.405 1.00 37.09 O HETATM 435 O HOH S 16 5.564 -23.430 -13.290 1.00 57.53 O HETATM 436 O HOH S 17 12.806 -2.290 17.345 1.00 43.42 O HETATM 437 O HOH S 18 13.227 -10.872 -25.266 1.00 54.20 O HETATM 438 O HOH S 19 12.282 -11.118 -22.807 1.00 44.71 O HETATM 439 O HOH S 20 15.583 -11.484 -29.602 1.00 49.32 O HETATM 440 O HOH S 21 13.542 -13.032 -28.091 1.00 63.26 O HETATM 441 O HOH S 22 15.009 -15.032 -32.677 0.73 83.00 O HETATM 442 O HOH S 23 15.849 -11.070 -32.044 1.00 60.68 O HETATM 443 O HOH S 24 10.455 -13.354 9.366 1.00 49.84 O HETATM 444 O HOH S 25 10.460 -16.216 6.779 1.00 38.70 O END