USER MOD reduce.3.24.130724 H: found=0, std=0, add=290, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 292 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : X 16 GLN : amide:sc= -0.0361 K(o=-0.036,f=-1.4!) USER MOD Single : X 25 TYR OH : rot 180:sc= 0 USER MOD Single : X 52 SER OG : rot 180:sc= 0 USER MOD Single : X 60 MET CE :methyl 131:sc= -0.089 (180deg=-0.889) USER MOD Single : X 61 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 60 N LEU X 6 33.629 -10.886 16.159 1.00 0.00 N ATOM 61 CA LEU X 6 32.761 -10.329 15.127 1.00 0.00 C ATOM 62 C LEU X 6 33.555 -10.053 13.854 1.00 0.00 C ATOM 63 O LEU X 6 34.385 -9.144 13.814 1.00 0.00 O ATOM 64 CB LEU X 6 32.139 -9.026 15.632 1.00 0.00 C ATOM 65 CG LEU X 6 31.402 -9.285 16.948 1.00 0.00 C ATOM 66 CD1 LEU X 6 30.868 -7.964 17.504 1.00 0.00 C ATOM 67 CD2 LEU X 6 30.231 -10.239 16.700 1.00 0.00 C ATOM 0 HA LEU X 6 31.976 -11.050 14.902 1.00 0.00 H new ATOM 0 HB2 LEU X 6 32.914 -8.274 15.780 1.00 0.00 H new ATOM 0 HB3 LEU X 6 31.448 -8.629 14.888 1.00 0.00 H new ATOM 0 HG LEU X 6 32.091 -9.731 17.665 1.00 0.00 H new ATOM 0 HD11 LEU X 6 30.343 -8.149 18.441 1.00 0.00 H new ATOM 0 HD12 LEU X 6 31.699 -7.282 17.682 1.00 0.00 H new ATOM 0 HD13 LEU X 6 30.180 -7.518 16.785 1.00 0.00 H new ATOM 0 HD21 LEU X 6 29.707 -10.423 17.638 1.00 0.00 H new ATOM 0 HD22 LEU X 6 29.544 -9.792 15.982 1.00 0.00 H new ATOM 0 HD23 LEU X 6 30.608 -11.182 16.304 1.00 0.00 H new ATOM 79 N CYS X 7 33.292 -10.840 12.817 1.00 0.00 N ATOM 80 CA CYS X 7 33.982 -10.671 11.546 1.00 0.00 C ATOM 81 C CYS X 7 32.986 -10.682 10.388 1.00 0.00 C ATOM 82 O CYS X 7 31.878 -11.217 10.509 1.00 0.00 O ATOM 83 CB CYS X 7 35.007 -11.791 11.357 1.00 0.00 C ATOM 84 SG CYS X 7 36.210 -11.743 12.711 1.00 0.00 S ATOM 0 H CYS X 7 32.609 -11.598 12.832 1.00 0.00 H new ATOM 0 HA CYS X 7 34.495 -9.709 11.556 1.00 0.00 H new ATOM 0 HB2 CYS X 7 34.505 -12.758 11.336 1.00 0.00 H new ATOM 0 HB3 CYS X 7 35.516 -11.675 10.400 1.00 0.00 H new ATOM 89 N GLY X 8 33.384 -10.098 9.263 1.00 0.00 N ATOM 90 CA GLY X 8 32.520 -10.056 8.090 1.00 0.00 C ATOM 91 C GLY X 8 31.213 -9.338 8.399 1.00 0.00 C ATOM 92 O GLY X 8 31.212 -8.202 8.876 1.00 0.00 O ATOM 0 H GLY X 8 34.292 -9.651 9.139 1.00 0.00 H new ATOM 0 HA2 GLY X 8 33.034 -9.548 7.274 1.00 0.00 H new ATOM 0 HA3 GLY X 8 32.310 -11.071 7.752 1.00 0.00 H new ATOM 96 N ALA X 9 30.102 -10.006 8.119 1.00 0.00 N ATOM 97 CA ALA X 9 28.789 -9.427 8.367 1.00 0.00 C ATOM 98 C ALA X 9 28.614 -9.113 9.851 1.00 0.00 C ATOM 99 O ALA X 9 27.996 -8.112 10.212 1.00 0.00 O ATOM 100 CB ALA X 9 27.690 -10.394 7.913 1.00 0.00 C ATOM 0 H ALA X 9 30.083 -10.945 7.722 1.00 0.00 H new ATOM 0 HA ALA X 9 28.710 -8.501 7.798 1.00 0.00 H new ATOM 0 HB1 ALA X 9 26.713 -9.950 8.104 1.00 0.00 H new ATOM 0 HB2 ALA X 9 27.797 -10.591 6.846 1.00 0.00 H new ATOM 0 HB3 ALA X 9 27.777 -11.329 8.466 1.00 0.00 H new ATOM 106 N GLU X 10 29.148 -9.981 10.705 1.00 0.00 N ATOM 107 CA GLU X 10 29.025 -9.784 12.144 1.00 0.00 C ATOM 108 C GLU X 10 29.688 -8.476 12.564 1.00 0.00 C ATOM 109 O GLU X 10 29.145 -7.727 13.378 1.00 0.00 O ATOM 110 CB GLU X 10 29.687 -10.950 12.881 1.00 0.00 C ATOM 111 CG GLU X 10 28.846 -12.215 12.697 1.00 0.00 C ATOM 112 CD GLU X 10 29.584 -13.419 13.274 1.00 0.00 C ATOM 113 OE1 GLU X 10 30.763 -13.287 13.558 1.00 0.00 O ATOM 114 OE2 GLU X 10 28.958 -14.455 13.427 1.00 0.00 O ATOM 0 H GLU X 10 29.664 -10.817 10.430 1.00 0.00 H new ATOM 0 HA GLU X 10 27.966 -9.740 12.400 1.00 0.00 H new ATOM 0 HB2 GLU X 10 30.694 -11.111 12.497 1.00 0.00 H new ATOM 0 HB3 GLU X 10 29.784 -10.716 13.941 1.00 0.00 H new ATOM 0 HG2 GLU X 10 27.882 -12.097 13.193 1.00 0.00 H new ATOM 0 HG3 GLU X 10 28.642 -12.376 11.638 1.00 0.00 H new ATOM 121 N LEU X 11 30.855 -8.201 11.997 1.00 0.00 N ATOM 122 CA LEU X 11 31.574 -6.974 12.316 1.00 0.00 C ATOM 123 C LEU X 11 30.798 -5.755 11.831 1.00 0.00 C ATOM 124 O LEU X 11 30.714 -4.743 12.525 1.00 0.00 O ATOM 125 CB LEU X 11 32.960 -6.993 11.670 1.00 0.00 C ATOM 126 CG LEU X 11 33.708 -5.701 12.009 1.00 0.00 C ATOM 127 CD1 LEU X 11 33.938 -5.614 13.519 1.00 0.00 C ATOM 128 CD2 LEU X 11 35.055 -5.697 11.288 1.00 0.00 C ATOM 0 H LEU X 11 31.321 -8.805 11.320 1.00 0.00 H new ATOM 0 HA LEU X 11 31.682 -6.912 13.399 1.00 0.00 H new ATOM 0 HB2 LEU X 11 33.525 -7.855 12.025 1.00 0.00 H new ATOM 0 HB3 LEU X 11 32.866 -7.097 10.589 1.00 0.00 H new ATOM 0 HG LEU X 11 33.115 -4.845 11.688 1.00 0.00 H new ATOM 0 HD11 LEU X 11 34.471 -4.692 13.753 1.00 0.00 H new ATOM 0 HD12 LEU X 11 32.977 -5.619 14.034 1.00 0.00 H new ATOM 0 HD13 LEU X 11 34.530 -6.469 13.847 1.00 0.00 H new ATOM 0 HD21 LEU X 11 35.592 -4.779 11.526 1.00 0.00 H new ATOM 0 HD22 LEU X 11 35.643 -6.556 11.611 1.00 0.00 H new ATOM 0 HD23 LEU X 11 34.892 -5.753 10.212 1.00 0.00 H new ATOM 140 N VAL X 12 30.237 -5.860 10.630 1.00 0.00 N ATOM 141 CA VAL X 12 29.475 -4.758 10.057 1.00 0.00 C ATOM 142 C VAL X 12 28.292 -4.397 10.943 1.00 0.00 C ATOM 143 O VAL X 12 28.013 -3.223 11.176 1.00 0.00 O ATOM 144 CB VAL X 12 28.979 -5.138 8.660 1.00 0.00 C ATOM 145 CG1 VAL X 12 27.906 -4.144 8.206 1.00 0.00 C ATOM 146 CG2 VAL X 12 30.154 -5.080 7.677 1.00 0.00 C ATOM 0 H VAL X 12 30.295 -6.690 10.040 1.00 0.00 H new ATOM 0 HA VAL X 12 30.130 -3.890 9.986 1.00 0.00 H new ATOM 0 HB VAL X 12 28.560 -6.144 8.687 1.00 0.00 H new ATOM 0 HG11 VAL X 12 27.555 -4.417 7.211 1.00 0.00 H new ATOM 0 HG12 VAL X 12 27.070 -4.167 8.905 1.00 0.00 H new ATOM 0 HG13 VAL X 12 28.329 -3.140 8.179 1.00 0.00 H new ATOM 0 HG21 VAL X 12 29.807 -5.350 6.679 1.00 0.00 H new ATOM 0 HG22 VAL X 12 30.563 -4.070 7.658 1.00 0.00 H new ATOM 0 HG23 VAL X 12 30.928 -5.779 7.994 1.00 0.00 H new ATOM 156 N ASP X 13 27.599 -5.420 11.429 1.00 0.00 N ATOM 157 CA ASP X 13 26.444 -5.204 12.286 1.00 0.00 C ATOM 158 C ASP X 13 26.857 -4.458 13.551 1.00 0.00 C ATOM 159 O ASP X 13 26.175 -3.530 13.983 1.00 0.00 O ATOM 160 CB ASP X 13 25.816 -6.548 12.663 1.00 0.00 C ATOM 161 CG ASP X 13 24.520 -6.325 13.438 1.00 0.00 C ATOM 162 OD1 ASP X 13 24.233 -5.184 13.760 1.00 0.00 O ATOM 163 OD2 ASP X 13 23.834 -7.301 13.698 1.00 0.00 O ATOM 0 H ASP X 13 27.816 -6.400 11.245 1.00 0.00 H new ATOM 0 HA ASP X 13 25.713 -4.604 11.743 1.00 0.00 H new ATOM 0 HB2 ASP X 13 25.615 -7.129 11.763 1.00 0.00 H new ATOM 0 HB3 ASP X 13 26.514 -7.127 13.267 1.00 0.00 H new ATOM 168 N ALA X 14 27.975 -4.869 14.142 1.00 0.00 N ATOM 169 CA ALA X 14 28.459 -4.226 15.358 1.00 0.00 C ATOM 170 C ALA X 14 28.773 -2.756 15.103 1.00 0.00 C ATOM 171 O ALA X 14 28.451 -1.895 15.921 1.00 0.00 O ATOM 172 CB ALA X 14 29.716 -4.936 15.860 1.00 0.00 C ATOM 0 H ALA X 14 28.557 -5.635 13.803 1.00 0.00 H new ATOM 0 HA ALA X 14 27.676 -4.292 16.114 1.00 0.00 H new ATOM 0 HB1 ALA X 14 30.071 -4.449 16.768 1.00 0.00 H new ATOM 0 HB2 ALA X 14 29.484 -5.979 16.074 1.00 0.00 H new ATOM 0 HB3 ALA X 14 30.491 -4.887 15.096 1.00 0.00 H new ATOM 178 N LEU X 15 29.402 -2.478 13.966 1.00 0.00 N ATOM 179 CA LEU X 15 29.752 -1.106 13.618 1.00 0.00 C ATOM 180 C LEU X 15 28.497 -0.249 13.489 1.00 0.00 C ATOM 181 O LEU X 15 28.456 0.884 13.969 1.00 0.00 O ATOM 182 CB LEU X 15 30.527 -1.089 12.297 1.00 0.00 C ATOM 183 CG LEU X 15 31.943 -1.623 12.520 1.00 0.00 C ATOM 184 CD1 LEU X 15 32.558 -2.017 11.177 1.00 0.00 C ATOM 185 CD2 LEU X 15 32.803 -0.522 13.152 1.00 0.00 C ATOM 0 H LEU X 15 29.678 -3.177 13.276 1.00 0.00 H new ATOM 0 HA LEU X 15 30.376 -0.694 14.411 1.00 0.00 H new ATOM 0 HB2 LEU X 15 30.012 -1.698 11.555 1.00 0.00 H new ATOM 0 HB3 LEU X 15 30.569 -0.074 11.903 1.00 0.00 H new ATOM 0 HG LEU X 15 31.903 -2.492 13.177 1.00 0.00 H new ATOM 0 HD11 LEU X 15 33.567 -2.397 11.336 1.00 0.00 H new ATOM 0 HD12 LEU X 15 31.948 -2.791 10.710 1.00 0.00 H new ATOM 0 HD13 LEU X 15 32.598 -1.144 10.525 1.00 0.00 H new ATOM 0 HD21 LEU X 15 33.814 -0.897 13.313 1.00 0.00 H new ATOM 0 HD22 LEU X 15 32.838 0.340 12.486 1.00 0.00 H new ATOM 0 HD23 LEU X 15 32.370 -0.225 14.107 1.00 0.00 H new ATOM 197 N GLN X 16 27.472 -0.801 12.847 1.00 0.00 N ATOM 198 CA GLN X 16 26.217 -0.079 12.675 1.00 0.00 C ATOM 199 C GLN X 16 25.549 0.157 14.024 1.00 0.00 C ATOM 200 O GLN X 16 25.006 1.229 14.282 1.00 0.00 O ATOM 201 CB GLN X 16 25.279 -0.868 11.763 1.00 0.00 C ATOM 202 CG GLN X 16 25.820 -0.845 10.332 1.00 0.00 C ATOM 203 CD GLN X 16 25.016 -1.798 9.456 1.00 0.00 C ATOM 204 OE1 GLN X 16 24.491 -2.799 9.947 1.00 0.00 O ATOM 205 NE2 GLN X 16 24.885 -1.548 8.183 1.00 0.00 N ATOM 0 H GLN X 16 27.485 -1.737 12.441 1.00 0.00 H new ATOM 0 HA GLN X 16 26.433 0.886 12.217 1.00 0.00 H new ATOM 0 HB2 GLN X 16 25.193 -1.896 12.114 1.00 0.00 H new ATOM 0 HB3 GLN X 16 24.278 -0.437 11.792 1.00 0.00 H new ATOM 0 HG2 GLN X 16 25.764 0.166 9.930 1.00 0.00 H new ATOM 0 HG3 GLN X 16 26.871 -1.133 10.327 1.00 0.00 H new ATOM 0 HE21 GLN X 16 25.320 -0.719 7.779 1.00 0.00 H new ATOM 0 HE22 GLN X 16 24.347 -2.181 7.592 1.00 0.00 H new ATOM 214 N PHE X 17 25.604 -0.853 14.886 1.00 0.00 N ATOM 215 CA PHE X 17 25.013 -0.745 16.214 1.00 0.00 C ATOM 216 C PHE X 17 25.647 0.393 17.004 1.00 0.00 C ATOM 217 O PHE X 17 24.949 1.221 17.584 1.00 0.00 O ATOM 218 CB PHE X 17 25.206 -2.057 16.975 1.00 0.00 C ATOM 219 CG PHE X 17 24.890 -1.844 18.437 1.00 0.00 C ATOM 220 CD1 PHE X 17 23.570 -1.917 18.899 1.00 0.00 C ATOM 221 CD2 PHE X 17 25.932 -1.564 19.334 1.00 0.00 C ATOM 222 CE1 PHE X 17 23.291 -1.710 20.258 1.00 0.00 C ATOM 223 CE2 PHE X 17 25.652 -1.357 20.689 1.00 0.00 C ATOM 224 CZ PHE X 17 24.333 -1.433 21.152 1.00 0.00 C ATOM 0 H PHE X 17 26.049 -1.750 14.690 1.00 0.00 H new ATOM 0 HA PHE X 17 23.950 -0.537 16.096 1.00 0.00 H new ATOM 0 HB2 PHE X 17 24.557 -2.829 16.561 1.00 0.00 H new ATOM 0 HB3 PHE X 17 26.232 -2.408 16.861 1.00 0.00 H new ATOM 0 HD1 PHE X 17 22.767 -2.133 18.209 1.00 0.00 H new ATOM 0 HD2 PHE X 17 26.950 -1.508 18.978 1.00 0.00 H new ATOM 0 HE1 PHE X 17 22.273 -1.764 20.615 1.00 0.00 H new ATOM 0 HE2 PHE X 17 26.454 -1.138 21.378 1.00 0.00 H new ATOM 0 HZ PHE X 17 24.119 -1.278 22.199 1.00 0.00 H new ATOM 234 N VAL X 18 26.973 0.419 17.031 1.00 0.00 N ATOM 235 CA VAL X 18 27.690 1.450 17.768 1.00 0.00 C ATOM 236 C VAL X 18 27.388 2.828 17.187 1.00 0.00 C ATOM 237 O VAL X 18 27.156 3.787 17.924 1.00 0.00 O ATOM 238 CB VAL X 18 29.193 1.185 17.700 1.00 0.00 C ATOM 239 CG1 VAL X 18 29.941 2.338 18.364 1.00 0.00 C ATOM 240 CG2 VAL X 18 29.517 -0.121 18.427 1.00 0.00 C ATOM 0 H VAL X 18 27.570 -0.257 16.555 1.00 0.00 H new ATOM 0 HA VAL X 18 27.363 1.426 18.807 1.00 0.00 H new ATOM 0 HB VAL X 18 29.501 1.103 16.658 1.00 0.00 H new ATOM 0 HG11 VAL X 18 31.014 2.151 18.317 1.00 0.00 H new ATOM 0 HG12 VAL X 18 29.711 3.268 17.844 1.00 0.00 H new ATOM 0 HG13 VAL X 18 29.633 2.419 19.406 1.00 0.00 H new ATOM 0 HG21 VAL X 18 30.590 -0.309 18.378 1.00 0.00 H new ATOM 0 HG22 VAL X 18 29.210 -0.043 19.470 1.00 0.00 H new ATOM 0 HG23 VAL X 18 28.983 -0.944 17.952 1.00 0.00 H new ATOM 250 N CYS X 19 27.393 2.920 15.862 1.00 0.00 N ATOM 251 CA CYS X 19 27.121 4.185 15.192 1.00 0.00 C ATOM 252 C CYS X 19 25.658 4.582 15.381 1.00 0.00 C ATOM 253 O CYS X 19 25.294 5.744 15.197 1.00 0.00 O ATOM 254 CB CYS X 19 27.431 4.064 13.697 1.00 0.00 C ATOM 255 SG CYS X 19 29.180 3.656 13.461 1.00 0.00 S ATOM 0 H CYS X 19 27.581 2.139 15.234 1.00 0.00 H new ATOM 0 HA CYS X 19 27.757 4.954 15.631 1.00 0.00 H new ATOM 0 HB2 CYS X 19 26.805 3.293 13.248 1.00 0.00 H new ATOM 0 HB3 CYS X 19 27.196 5.000 13.191 1.00 0.00 H new ATOM 260 N GLY X 20 24.821 3.613 15.749 1.00 0.00 N ATOM 261 CA GLY X 20 23.406 3.886 15.959 1.00 0.00 C ATOM 262 C GLY X 20 22.648 3.894 14.639 1.00 0.00 C ATOM 263 O GLY X 20 21.980 4.872 14.309 1.00 0.00 O ATOM 0 H GLY X 20 25.097 2.644 15.906 1.00 0.00 H new ATOM 0 HA2 GLY X 20 22.981 3.132 16.621 1.00 0.00 H new ATOM 0 HA3 GLY X 20 23.288 4.849 16.456 1.00 0.00 H new ATOM 267 N ASP X 21 22.755 2.798 13.893 1.00 0.00 N ATOM 268 CA ASP X 21 22.073 2.684 12.607 1.00 0.00 C ATOM 269 C ASP X 21 22.544 3.776 11.647 1.00 0.00 C ATOM 270 O ASP X 21 21.737 4.383 10.939 1.00 0.00 O ATOM 271 CB ASP X 21 20.560 2.795 12.807 1.00 0.00 C ATOM 272 CG ASP X 21 20.076 1.703 13.756 1.00 0.00 C ATOM 273 OD1 ASP X 21 20.483 0.568 13.577 1.00 0.00 O ATOM 274 OD2 ASP X 21 19.306 2.019 14.648 1.00 0.00 O ATOM 0 H ASP X 21 23.305 1.980 14.155 1.00 0.00 H new ATOM 0 HA ASP X 21 22.313 1.712 12.176 1.00 0.00 H new ATOM 0 HB2 ASP X 21 20.310 3.776 13.211 1.00 0.00 H new ATOM 0 HB3 ASP X 21 20.051 2.706 11.847 1.00 0.00 H new ATOM 279 N ARG X 22 23.852 4.018 11.625 1.00 0.00 N ATOM 280 CA ARG X 22 24.419 5.025 10.749 1.00 0.00 C ATOM 281 C ARG X 22 25.601 4.440 9.983 1.00 0.00 C ATOM 282 O ARG X 22 26.602 4.031 10.572 1.00 0.00 O ATOM 283 CB ARG X 22 24.875 6.236 11.571 1.00 0.00 C ATOM 284 CG ARG X 22 23.676 6.884 12.240 1.00 0.00 C ATOM 285 CD ARG X 22 24.141 8.138 12.972 1.00 0.00 C ATOM 286 NE ARG X 22 23.057 8.664 13.783 1.00 0.00 N ATOM 287 CZ ARG X 22 23.187 9.802 14.470 1.00 0.00 C ATOM 288 NH1 ARG X 22 24.303 10.487 14.422 1.00 0.00 N ATOM 289 NH2 ARG X 22 22.196 10.241 15.199 1.00 0.00 N ATOM 0 H ARG X 22 24.534 3.529 12.205 1.00 0.00 H new ATOM 0 HA ARG X 22 23.659 5.346 10.037 1.00 0.00 H new ATOM 0 HB2 ARG X 22 25.599 5.924 12.324 1.00 0.00 H new ATOM 0 HB3 ARG X 22 25.377 6.957 10.926 1.00 0.00 H new ATOM 0 HG2 ARG X 22 22.921 7.139 11.496 1.00 0.00 H new ATOM 0 HG3 ARG X 22 23.212 6.188 12.940 1.00 0.00 H new ATOM 0 HD2 ARG X 22 24.999 7.905 13.602 1.00 0.00 H new ATOM 0 HD3 ARG X 22 24.468 8.890 12.253 1.00 0.00 H new ATOM 0 HE ARG X 22 22.176 8.152 13.829 1.00 0.00 H new ATOM 0 HH11 ARG X 22 25.083 10.152 13.856 1.00 0.00 H new ATOM 0 HH12 ARG X 22 24.392 11.355 14.950 1.00 0.00 H new ATOM 0 HH21 ARG X 22 21.323 9.715 15.243 1.00 0.00 H new ATOM 0 HH22 ARG X 22 22.295 11.110 15.724 1.00 0.00 H new ATOM 303 N GLY X 23 25.470 4.411 8.669 1.00 0.00 N ATOM 304 CA GLY X 23 26.521 3.877 7.808 1.00 0.00 C ATOM 305 C GLY X 23 27.825 4.644 8.004 1.00 0.00 C ATOM 306 O GLY X 23 27.822 5.801 8.419 1.00 0.00 O ATOM 0 H GLY X 23 24.647 4.750 8.170 1.00 0.00 H new ATOM 0 HA2 GLY X 23 26.678 2.822 8.030 1.00 0.00 H new ATOM 0 HA3 GLY X 23 26.210 3.940 6.765 1.00 0.00 H new ATOM 310 N PHE X 24 28.939 3.978 7.714 1.00 0.00 N ATOM 311 CA PHE X 24 30.253 4.589 7.874 1.00 0.00 C ATOM 312 C PHE X 24 31.065 4.475 6.590 1.00 0.00 C ATOM 313 O PHE X 24 30.957 3.490 5.860 1.00 0.00 O ATOM 314 CB PHE X 24 31.002 3.914 9.033 1.00 0.00 C ATOM 315 CG PHE X 24 30.661 2.442 9.078 1.00 0.00 C ATOM 316 CD1 PHE X 24 31.459 1.515 8.402 1.00 0.00 C ATOM 317 CD2 PHE X 24 29.535 2.009 9.790 1.00 0.00 C ATOM 318 CE1 PHE X 24 31.131 0.155 8.438 1.00 0.00 C ATOM 319 CE2 PHE X 24 29.208 0.652 9.827 1.00 0.00 C ATOM 320 CZ PHE X 24 30.004 -0.275 9.150 1.00 0.00 C ATOM 0 H PHE X 24 28.958 3.019 7.368 1.00 0.00 H new ATOM 0 HA PHE X 24 30.118 5.647 8.099 1.00 0.00 H new ATOM 0 HB2 PHE X 24 32.077 4.043 8.907 1.00 0.00 H new ATOM 0 HB3 PHE X 24 30.732 4.388 9.977 1.00 0.00 H new ATOM 0 HD1 PHE X 24 32.327 1.848 7.853 1.00 0.00 H new ATOM 0 HD2 PHE X 24 28.919 2.726 10.311 1.00 0.00 H new ATOM 0 HE1 PHE X 24 31.747 -0.563 7.917 1.00 0.00 H new ATOM 0 HE2 PHE X 24 28.341 0.320 10.378 1.00 0.00 H new ATOM 0 HZ PHE X 24 29.750 -1.324 9.176 1.00 0.00 H new ATOM 330 N TYR X 25 31.874 5.494 6.321 1.00 0.00 N ATOM 331 CA TYR X 25 32.695 5.503 5.120 1.00 0.00 C ATOM 332 C TYR X 25 33.691 4.353 5.136 1.00 0.00 C ATOM 333 O TYR X 25 34.010 3.791 4.090 1.00 0.00 O ATOM 334 CB TYR X 25 33.443 6.833 5.010 1.00 0.00 C ATOM 335 CG TYR X 25 34.414 6.962 6.159 1.00 0.00 C ATOM 336 CD1 TYR X 25 35.732 6.508 6.020 1.00 0.00 C ATOM 337 CD2 TYR X 25 33.993 7.533 7.367 1.00 0.00 C ATOM 338 CE1 TYR X 25 36.628 6.627 7.090 1.00 0.00 C ATOM 339 CE2 TYR X 25 34.888 7.651 8.434 1.00 0.00 C ATOM 340 CZ TYR X 25 36.204 7.198 8.298 1.00 0.00 C ATOM 341 OH TYR X 25 37.085 7.316 9.352 1.00 0.00 O ATOM 0 H TYR X 25 31.977 6.317 6.914 1.00 0.00 H new ATOM 0 HA TYR X 25 32.041 5.382 4.257 1.00 0.00 H new ATOM 0 HB2 TYR X 25 33.977 6.884 4.061 1.00 0.00 H new ATOM 0 HB3 TYR X 25 32.736 7.662 5.023 1.00 0.00 H new ATOM 0 HD1 TYR X 25 36.057 6.067 5.089 1.00 0.00 H new ATOM 0 HD2 TYR X 25 32.977 7.882 7.474 1.00 0.00 H new ATOM 0 HE1 TYR X 25 37.645 6.279 6.984 1.00 0.00 H new ATOM 0 HE2 TYR X 25 34.563 8.092 9.364 1.00 0.00 H new ATOM 0 HH TYR X 25 36.631 7.734 10.113 1.00 0.00 H new ATOM 613 N ILE X 44 41.136 -2.028 9.678 1.00 0.00 N ATOM 614 CA ILE X 44 40.054 -1.835 10.630 1.00 0.00 C ATOM 615 C ILE X 44 39.329 -3.149 10.894 1.00 0.00 C ATOM 616 O ILE X 44 39.087 -3.514 12.046 1.00 0.00 O ATOM 617 CB ILE X 44 39.068 -0.802 10.082 1.00 0.00 C ATOM 618 CG1 ILE X 44 39.720 0.585 10.096 1.00 0.00 C ATOM 619 CG2 ILE X 44 37.799 -0.796 10.934 1.00 0.00 C ATOM 620 CD1 ILE X 44 38.857 1.563 9.295 1.00 0.00 C ATOM 0 HA ILE X 44 40.475 -1.477 11.570 1.00 0.00 H new ATOM 0 HB ILE X 44 38.802 -1.061 9.057 1.00 0.00 H new ATOM 0 HG12 ILE X 44 39.830 0.937 11.122 1.00 0.00 H new ATOM 0 HG13 ILE X 44 40.721 0.532 9.668 1.00 0.00 H new ATOM 0 HG21 ILE X 44 37.100 -0.059 10.540 1.00 0.00 H new ATOM 0 HG22 ILE X 44 37.338 -1.784 10.908 1.00 0.00 H new ATOM 0 HG23 ILE X 44 38.053 -0.542 11.963 1.00 0.00 H new ATOM 0 HD11 ILE X 44 39.320 2.549 9.305 1.00 0.00 H new ATOM 0 HD12 ILE X 44 38.770 1.213 8.266 1.00 0.00 H new ATOM 0 HD13 ILE X 44 37.865 1.624 9.743 1.00 0.00 H new ATOM 632 N VAL X 45 38.994 -3.857 9.820 1.00 0.00 N ATOM 633 CA VAL X 45 38.306 -5.135 9.943 1.00 0.00 C ATOM 634 C VAL X 45 39.197 -6.176 10.596 1.00 0.00 C ATOM 635 O VAL X 45 38.752 -6.926 11.459 1.00 0.00 O ATOM 636 CB VAL X 45 37.862 -5.632 8.569 1.00 0.00 C ATOM 637 CG1 VAL X 45 37.385 -7.084 8.679 1.00 0.00 C ATOM 638 CG2 VAL X 45 36.707 -4.759 8.070 1.00 0.00 C ATOM 0 H VAL X 45 39.187 -3.569 8.861 1.00 0.00 H new ATOM 0 HA VAL X 45 37.430 -4.982 10.574 1.00 0.00 H new ATOM 0 HB VAL X 45 38.698 -5.576 7.872 1.00 0.00 H new ATOM 0 HG11 VAL X 45 37.068 -7.438 7.698 1.00 0.00 H new ATOM 0 HG12 VAL X 45 38.201 -7.708 9.044 1.00 0.00 H new ATOM 0 HG13 VAL X 45 36.546 -7.140 9.373 1.00 0.00 H new ATOM 0 HG21 VAL X 45 36.385 -5.108 7.089 1.00 0.00 H new ATOM 0 HG22 VAL X 45 35.874 -4.823 8.770 1.00 0.00 H new ATOM 0 HG23 VAL X 45 37.039 -3.724 7.995 1.00 0.00 H new ATOM 648 N ASP X 46 40.448 -6.223 10.166 1.00 0.00 N ATOM 649 CA ASP X 46 41.392 -7.187 10.706 1.00 0.00 C ATOM 650 C ASP X 46 41.643 -6.939 12.188 1.00 0.00 C ATOM 651 O ASP X 46 41.776 -7.882 12.961 1.00 0.00 O ATOM 652 CB ASP X 46 42.717 -7.100 9.953 1.00 0.00 C ATOM 653 CG ASP X 46 42.555 -7.653 8.542 1.00 0.00 C ATOM 654 OD1 ASP X 46 41.544 -8.286 8.288 1.00 0.00 O ATOM 655 OD2 ASP X 46 43.445 -7.436 7.737 1.00 0.00 O ATOM 0 H ASP X 46 40.831 -5.608 9.448 1.00 0.00 H new ATOM 0 HA ASP X 46 40.961 -8.181 10.585 1.00 0.00 H new ATOM 0 HB2 ASP X 46 43.052 -6.064 9.910 1.00 0.00 H new ATOM 0 HB3 ASP X 46 43.485 -7.661 10.486 1.00 0.00 H new ATOM 660 N GLU X 47 41.732 -5.671 12.576 1.00 0.00 N ATOM 661 CA GLU X 47 42.003 -5.345 13.972 1.00 0.00 C ATOM 662 C GLU X 47 40.895 -5.861 14.880 1.00 0.00 C ATOM 663 O GLU X 47 41.166 -6.535 15.872 1.00 0.00 O ATOM 664 CB GLU X 47 42.101 -3.825 14.118 1.00 0.00 C ATOM 665 CG GLU X 47 42.393 -3.459 15.574 1.00 0.00 C ATOM 666 CD GLU X 47 43.731 -4.052 15.993 1.00 0.00 C ATOM 667 OE1 GLU X 47 44.528 -4.344 15.116 1.00 0.00 O ATOM 668 OE2 GLU X 47 43.941 -4.208 17.186 1.00 0.00 O ATOM 0 H GLU X 47 41.623 -4.867 11.958 1.00 0.00 H new ATOM 0 HA GLU X 47 42.939 -5.820 14.264 1.00 0.00 H new ATOM 0 HB2 GLU X 47 42.889 -3.439 13.472 1.00 0.00 H new ATOM 0 HB3 GLU X 47 41.169 -3.359 13.797 1.00 0.00 H new ATOM 0 HG2 GLU X 47 42.412 -2.375 15.690 1.00 0.00 H new ATOM 0 HG3 GLU X 47 41.599 -3.835 16.220 1.00 0.00 H new ATOM 675 N CYS X 48 39.650 -5.540 14.544 1.00 0.00 N ATOM 676 CA CYS X 48 38.516 -5.977 15.351 1.00 0.00 C ATOM 677 C CYS X 48 38.275 -7.476 15.194 1.00 0.00 C ATOM 678 O CYS X 48 37.962 -8.171 16.159 1.00 0.00 O ATOM 679 CB CYS X 48 37.256 -5.222 14.941 1.00 0.00 C ATOM 680 SG CYS X 48 37.432 -3.488 15.417 1.00 0.00 S ATOM 0 H CYS X 48 39.401 -4.984 13.726 1.00 0.00 H new ATOM 0 HA CYS X 48 38.749 -5.765 16.395 1.00 0.00 H new ATOM 0 HB2 CYS X 48 37.101 -5.304 13.865 1.00 0.00 H new ATOM 0 HB3 CYS X 48 36.381 -5.658 15.423 1.00 0.00 H new ATOM 685 N CYS X 49 38.405 -7.960 13.961 1.00 0.00 N ATOM 686 CA CYS X 49 38.175 -9.372 13.674 1.00 0.00 C ATOM 687 C CYS X 49 39.153 -10.246 14.447 1.00 0.00 C ATOM 688 O CYS X 49 38.756 -11.221 15.083 1.00 0.00 O ATOM 689 CB CYS X 49 38.325 -9.633 12.171 1.00 0.00 C ATOM 690 SG CYS X 49 37.984 -11.376 11.812 1.00 0.00 S ATOM 0 H CYS X 49 38.667 -7.399 13.150 1.00 0.00 H new ATOM 0 HA CYS X 49 37.161 -9.624 13.986 1.00 0.00 H new ATOM 0 HB2 CYS X 49 37.639 -8.996 11.612 1.00 0.00 H new ATOM 0 HB3 CYS X 49 39.334 -9.376 11.847 1.00 0.00 H new ATOM 695 N PHE X 50 40.435 -9.897 14.386 1.00 0.00 N ATOM 696 CA PHE X 50 41.453 -10.669 15.085 1.00 0.00 C ATOM 697 C PHE X 50 41.567 -10.201 16.533 1.00 0.00 C ATOM 698 O PHE X 50 41.212 -10.925 17.461 1.00 0.00 O ATOM 699 CB PHE X 50 42.796 -10.502 14.372 1.00 0.00 C ATOM 700 CG PHE X 50 42.790 -11.310 13.098 1.00 0.00 C ATOM 701 CD1 PHE X 50 42.194 -10.784 11.944 1.00 0.00 C ATOM 702 CD2 PHE X 50 43.382 -12.578 13.063 1.00 0.00 C ATOM 703 CE1 PHE X 50 42.188 -11.522 10.755 1.00 0.00 C ATOM 704 CE2 PHE X 50 43.376 -13.319 11.874 1.00 0.00 C ATOM 705 CZ PHE X 50 42.779 -12.792 10.720 1.00 0.00 C ATOM 0 H PHE X 50 40.789 -9.094 13.866 1.00 0.00 H new ATOM 0 HA PHE X 50 41.171 -11.722 15.082 1.00 0.00 H new ATOM 0 HB2 PHE X 50 42.973 -9.450 14.148 1.00 0.00 H new ATOM 0 HB3 PHE X 50 43.608 -10.831 15.021 1.00 0.00 H new ATOM 0 HD1 PHE X 50 41.738 -9.806 11.972 1.00 0.00 H new ATOM 0 HD2 PHE X 50 43.843 -12.984 13.951 1.00 0.00 H new ATOM 0 HE1 PHE X 50 41.729 -11.114 9.867 1.00 0.00 H new ATOM 0 HE2 PHE X 50 43.832 -14.298 11.846 1.00 0.00 H new ATOM 0 HZ PHE X 50 42.775 -13.365 9.804 1.00 0.00 H new ATOM 715 N ARG X 51 42.065 -8.982 16.712 1.00 0.00 N ATOM 716 CA ARG X 51 42.226 -8.415 18.045 1.00 0.00 C ATOM 717 C ARG X 51 40.904 -7.853 18.556 1.00 0.00 C ATOM 718 O ARG X 51 39.982 -7.610 17.779 1.00 0.00 O ATOM 719 CB ARG X 51 43.279 -7.306 18.023 1.00 0.00 C ATOM 720 CG ARG X 51 44.649 -7.911 17.712 1.00 0.00 C ATOM 721 CD ARG X 51 45.683 -6.793 17.590 1.00 0.00 C ATOM 722 NE ARG X 51 45.852 -6.112 18.869 1.00 0.00 N ATOM 723 CZ ARG X 51 46.616 -5.024 18.981 1.00 0.00 C ATOM 724 NH1 ARG X 51 47.242 -4.536 17.937 1.00 0.00 N ATOM 725 NH2 ARG X 51 46.745 -4.439 20.140 1.00 0.00 N ATOM 0 H ARG X 51 42.363 -8.370 15.953 1.00 0.00 H new ATOM 0 HA ARG X 51 42.552 -9.210 18.715 1.00 0.00 H new ATOM 0 HB2 ARG X 51 43.020 -6.559 17.273 1.00 0.00 H new ATOM 0 HB3 ARG X 51 43.305 -6.795 18.986 1.00 0.00 H new ATOM 0 HG2 ARG X 51 44.939 -8.605 18.501 1.00 0.00 H new ATOM 0 HG3 ARG X 51 44.604 -8.482 16.785 1.00 0.00 H new ATOM 0 HD2 ARG X 51 46.637 -7.206 17.262 1.00 0.00 H new ATOM 0 HD3 ARG X 51 45.367 -6.079 16.830 1.00 0.00 H new ATOM 0 HE ARG X 51 45.376 -6.475 19.695 1.00 0.00 H new ATOM 0 HH11 ARG X 51 47.147 -4.989 17.028 1.00 0.00 H new ATOM 0 HH12 ARG X 51 47.824 -3.704 18.034 1.00 0.00 H new ATOM 0 HH21 ARG X 51 46.263 -4.814 20.957 1.00 0.00 H new ATOM 0 HH22 ARG X 51 47.328 -3.607 20.229 1.00 0.00 H new ATOM 739 N SER X 52 40.815 -7.647 19.862 1.00 0.00 N ATOM 740 CA SER X 52 39.597 -7.108 20.449 1.00 0.00 C ATOM 741 C SER X 52 39.675 -5.585 20.517 1.00 0.00 C ATOM 742 O SER X 52 40.152 -5.022 21.502 1.00 0.00 O ATOM 743 CB SER X 52 39.404 -7.675 21.856 1.00 0.00 C ATOM 744 OG SER X 52 38.263 -7.073 22.454 1.00 0.00 O ATOM 0 H SER X 52 41.562 -7.842 20.529 1.00 0.00 H new ATOM 0 HA SER X 52 38.750 -7.393 19.825 1.00 0.00 H new ATOM 0 HB2 SER X 52 39.276 -8.757 21.810 1.00 0.00 H new ATOM 0 HB3 SER X 52 40.290 -7.484 22.462 1.00 0.00 H new ATOM 0 HG SER X 52 38.136 -7.436 23.355 1.00 0.00 H new ATOM 750 N CYS X 53 39.200 -4.924 19.463 1.00 0.00 N ATOM 751 CA CYS X 53 39.222 -3.468 19.419 1.00 0.00 C ATOM 752 C CYS X 53 38.176 -2.888 20.366 1.00 0.00 C ATOM 753 O CYS X 53 37.085 -3.438 20.513 1.00 0.00 O ATOM 754 CB CYS X 53 38.961 -2.992 17.984 1.00 0.00 C ATOM 755 SG CYS X 53 37.323 -3.534 17.436 1.00 0.00 S ATOM 0 H CYS X 53 38.800 -5.370 18.638 1.00 0.00 H new ATOM 0 HA CYS X 53 40.204 -3.120 19.740 1.00 0.00 H new ATOM 0 HB2 CYS X 53 39.028 -1.905 17.935 1.00 0.00 H new ATOM 0 HB3 CYS X 53 39.726 -3.389 17.316 1.00 0.00 H new ATOM 760 N ASP X 54 38.519 -1.778 21.013 1.00 0.00 N ATOM 761 CA ASP X 54 37.604 -1.136 21.951 1.00 0.00 C ATOM 762 C ASP X 54 36.372 -0.597 21.229 1.00 0.00 C ATOM 763 O ASP X 54 36.472 -0.037 20.138 1.00 0.00 O ATOM 764 CB ASP X 54 38.316 0.012 22.669 1.00 0.00 C ATOM 765 CG ASP X 54 39.339 -0.545 23.653 1.00 0.00 C ATOM 766 OD1 ASP X 54 39.284 -1.732 23.926 1.00 0.00 O ATOM 767 OD2 ASP X 54 40.161 0.226 24.120 1.00 0.00 O ATOM 0 H ASP X 54 39.417 -1.307 20.906 1.00 0.00 H new ATOM 0 HA ASP X 54 37.283 -1.882 22.678 1.00 0.00 H new ATOM 0 HB2 ASP X 54 38.811 0.656 21.942 1.00 0.00 H new ATOM 0 HB3 ASP X 54 37.589 0.629 23.197 1.00 0.00 H new ATOM 772 N LEU X 55 35.211 -0.765 21.852 1.00 0.00 N ATOM 773 CA LEU X 55 33.968 -0.286 21.266 1.00 0.00 C ATOM 774 C LEU X 55 33.969 1.235 21.175 1.00 0.00 C ATOM 775 O LEU X 55 33.505 1.812 20.190 1.00 0.00 O ATOM 776 CB LEU X 55 32.779 -0.750 22.111 1.00 0.00 C ATOM 777 CG LEU X 55 32.613 -2.266 21.982 1.00 0.00 C ATOM 778 CD1 LEU X 55 31.590 -2.757 23.012 1.00 0.00 C ATOM 779 CD2 LEU X 55 32.121 -2.614 20.571 1.00 0.00 C ATOM 0 H LEU X 55 35.106 -1.226 22.756 1.00 0.00 H new ATOM 0 HA LEU X 55 33.880 -0.697 20.260 1.00 0.00 H new ATOM 0 HB2 LEU X 55 32.935 -0.479 23.155 1.00 0.00 H new ATOM 0 HB3 LEU X 55 31.870 -0.246 21.784 1.00 0.00 H new ATOM 0 HG LEU X 55 33.573 -2.750 22.160 1.00 0.00 H new ATOM 0 HD11 LEU X 55 31.471 -3.837 22.921 1.00 0.00 H new ATOM 0 HD12 LEU X 55 31.939 -2.514 24.016 1.00 0.00 H new ATOM 0 HD13 LEU X 55 30.631 -2.270 22.833 1.00 0.00 H new ATOM 0 HD21 LEU X 55 32.004 -3.694 20.483 1.00 0.00 H new ATOM 0 HD22 LEU X 55 31.162 -2.129 20.390 1.00 0.00 H new ATOM 0 HD23 LEU X 55 32.847 -2.266 19.836 1.00 0.00 H new ATOM 791 N ARG X 56 34.492 1.885 22.210 1.00 0.00 N ATOM 792 CA ARG X 56 34.537 3.339 22.232 1.00 0.00 C ATOM 793 C ARG X 56 35.331 3.866 21.040 1.00 0.00 C ATOM 794 O ARG X 56 34.877 4.766 20.331 1.00 0.00 O ATOM 795 CB ARG X 56 35.186 3.817 23.531 1.00 0.00 C ATOM 796 CG ARG X 56 35.203 5.346 23.562 1.00 0.00 C ATOM 797 CD ARG X 56 35.740 5.818 24.911 1.00 0.00 C ATOM 798 NE ARG X 56 35.848 7.272 24.937 1.00 0.00 N ATOM 799 CZ ARG X 56 36.127 7.930 26.062 1.00 0.00 C ATOM 800 NH1 ARG X 56 36.307 7.282 27.187 1.00 0.00 N ATOM 801 NH2 ARG X 56 36.220 9.231 26.046 1.00 0.00 N ATOM 0 H ARG X 56 34.886 1.432 23.035 1.00 0.00 H new ATOM 0 HA ARG X 56 33.517 3.720 22.172 1.00 0.00 H new ATOM 0 HB2 ARG X 56 34.634 3.432 24.389 1.00 0.00 H new ATOM 0 HB3 ARG X 56 36.202 3.430 23.606 1.00 0.00 H new ATOM 0 HG2 ARG X 56 35.827 5.731 22.755 1.00 0.00 H new ATOM 0 HG3 ARG X 56 34.198 5.736 23.401 1.00 0.00 H new ATOM 0 HD2 ARG X 56 35.079 5.482 25.710 1.00 0.00 H new ATOM 0 HD3 ARG X 56 36.717 5.371 25.097 1.00 0.00 H new ATOM 0 HE ARG X 56 35.707 7.798 24.074 1.00 0.00 H new ATOM 0 HH11 ARG X 56 36.234 6.265 27.207 1.00 0.00 H new ATOM 0 HH12 ARG X 56 36.520 7.795 28.043 1.00 0.00 H new ATOM 0 HH21 ARG X 56 36.079 9.742 25.174 1.00 0.00 H new ATOM 0 HH22 ARG X 56 36.433 9.738 26.905 1.00 0.00 H new ATOM 815 N ARG X 57 36.516 3.298 20.812 1.00 0.00 N ATOM 816 CA ARG X 57 37.346 3.712 19.702 1.00 0.00 C ATOM 817 C ARG X 57 36.647 3.413 18.381 1.00 0.00 C ATOM 818 O ARG X 57 36.744 4.183 17.426 1.00 0.00 O ATOM 819 CB ARG X 57 38.680 2.977 19.765 1.00 0.00 C ATOM 820 CG ARG X 57 39.629 3.591 18.750 1.00 0.00 C ATOM 821 CD ARG X 57 41.031 3.040 18.981 1.00 0.00 C ATOM 822 NE ARG X 57 41.105 1.633 18.605 1.00 0.00 N ATOM 823 CZ ARG X 57 42.225 0.925 18.768 1.00 0.00 C ATOM 824 NH1 ARG X 57 43.302 1.479 19.271 1.00 0.00 N ATOM 825 NH2 ARG X 57 42.252 -0.333 18.424 1.00 0.00 N ATOM 0 H ARG X 57 36.913 2.553 21.384 1.00 0.00 H new ATOM 0 HA ARG X 57 37.521 4.786 19.767 1.00 0.00 H new ATOM 0 HB2 ARG X 57 39.103 3.048 20.767 1.00 0.00 H new ATOM 0 HB3 ARG X 57 38.537 1.917 19.554 1.00 0.00 H new ATOM 0 HG2 ARG X 57 39.297 3.361 17.738 1.00 0.00 H new ATOM 0 HG3 ARG X 57 39.631 4.677 18.846 1.00 0.00 H new ATOM 0 HD2 ARG X 57 41.752 3.614 18.400 1.00 0.00 H new ATOM 0 HD3 ARG X 57 41.303 3.155 20.030 1.00 0.00 H new ATOM 0 HE ARG X 57 40.282 1.179 18.208 1.00 0.00 H new ATOM 0 HH11 ARG X 57 43.290 2.462 19.543 1.00 0.00 H new ATOM 0 HH12 ARG X 57 44.151 0.927 19.390 1.00 0.00 H new ATOM 0 HH21 ARG X 57 41.419 -0.772 18.032 1.00 0.00 H new ATOM 0 HH22 ARG X 57 43.106 -0.877 18.547 1.00 0.00 H new ATOM 839 N LEU X 58 35.953 2.280 18.331 1.00 0.00 N ATOM 840 CA LEU X 58 35.252 1.875 17.119 1.00 0.00 C ATOM 841 C LEU X 58 34.234 2.937 16.713 1.00 0.00 C ATOM 842 O LEU X 58 33.958 3.125 15.534 1.00 0.00 O ATOM 843 CB LEU X 58 34.534 0.543 17.343 1.00 0.00 C ATOM 844 CG LEU X 58 34.364 -0.180 16.004 1.00 0.00 C ATOM 845 CD1 LEU X 58 35.696 -0.796 15.593 1.00 0.00 C ATOM 846 CD2 LEU X 58 33.330 -1.293 16.147 1.00 0.00 C ATOM 0 H LEU X 58 35.862 1.630 19.112 1.00 0.00 H new ATOM 0 HA LEU X 58 35.986 1.760 16.322 1.00 0.00 H new ATOM 0 HB2 LEU X 58 35.105 -0.078 18.033 1.00 0.00 H new ATOM 0 HB3 LEU X 58 33.560 0.716 17.801 1.00 0.00 H new ATOM 0 HG LEU X 58 34.032 0.534 15.250 1.00 0.00 H new ATOM 0 HD11 LEU X 58 35.580 -1.312 14.640 1.00 0.00 H new ATOM 0 HD12 LEU X 58 36.444 -0.010 15.491 1.00 0.00 H new ATOM 0 HD13 LEU X 58 36.018 -1.507 16.354 1.00 0.00 H new ATOM 0 HD21 LEU X 58 33.212 -1.805 15.192 1.00 0.00 H new ATOM 0 HD22 LEU X 58 33.664 -2.005 16.902 1.00 0.00 H new ATOM 0 HD23 LEU X 58 32.374 -0.865 16.450 1.00 0.00 H new ATOM 858 N ASP X 59 33.679 3.632 17.695 1.00 0.00 N ATOM 859 CA ASP X 59 32.692 4.671 17.422 1.00 0.00 C ATOM 860 C ASP X 59 33.277 5.731 16.490 1.00 0.00 C ATOM 861 O ASP X 59 32.562 6.330 15.688 1.00 0.00 O ATOM 862 CB ASP X 59 32.250 5.327 18.729 1.00 0.00 C ATOM 863 CG ASP X 59 31.082 6.272 18.467 1.00 0.00 C ATOM 864 OD1 ASP X 59 30.647 6.344 17.329 1.00 0.00 O ATOM 865 OD2 ASP X 59 30.643 6.915 19.407 1.00 0.00 O ATOM 0 H ASP X 59 33.892 3.498 18.683 1.00 0.00 H new ATOM 0 HA ASP X 59 31.830 4.211 16.938 1.00 0.00 H new ATOM 0 HB2 ASP X 59 31.956 4.563 19.448 1.00 0.00 H new ATOM 0 HB3 ASP X 59 33.082 5.877 19.170 1.00 0.00 H new ATOM 870 N MET X 60 34.579 5.958 16.603 1.00 0.00 N ATOM 871 CA MET X 60 35.248 6.949 15.767 1.00 0.00 C ATOM 872 C MET X 60 35.164 6.560 14.290 1.00 0.00 C ATOM 873 O MET X 60 35.339 7.400 13.408 1.00 0.00 O ATOM 874 CB MET X 60 36.718 7.074 16.179 1.00 0.00 C ATOM 875 CG MET X 60 36.807 7.724 17.561 1.00 0.00 C ATOM 876 SD MET X 60 38.527 7.718 18.121 1.00 0.00 S ATOM 877 CE MET X 60 39.152 8.938 16.940 1.00 0.00 C ATOM 0 H MET X 60 35.190 5.474 17.260 1.00 0.00 H new ATOM 0 HA MET X 60 34.746 7.907 15.906 1.00 0.00 H new ATOM 0 HB2 MET X 60 37.187 6.090 16.197 1.00 0.00 H new ATOM 0 HB3 MET X 60 37.262 7.672 15.448 1.00 0.00 H new ATOM 0 HG2 MET X 60 36.431 8.746 17.519 1.00 0.00 H new ATOM 0 HG3 MET X 60 36.181 7.183 18.270 1.00 0.00 H new ATOM 0 HE1 MET X 60 39.733 9.693 17.470 1.00 0.00 H new ATOM 0 HE2 MET X 60 39.786 8.442 16.205 1.00 0.00 H new ATOM 0 HE3 MET X 60 38.314 9.416 16.432 1.00 0.00 H new ATOM 887 N TYR X 61 34.900 5.280 14.026 1.00 0.00 N ATOM 888 CA TYR X 61 34.806 4.794 12.650 1.00 0.00 C ATOM 889 C TYR X 61 33.477 5.202 12.027 1.00 0.00 C ATOM 890 O TYR X 61 33.286 5.089 10.819 1.00 0.00 O ATOM 891 CB TYR X 61 34.950 3.264 12.643 1.00 0.00 C ATOM 892 CG TYR X 61 36.351 2.863 13.080 1.00 0.00 C ATOM 893 CD1 TYR X 61 37.334 3.836 13.358 1.00 0.00 C ATOM 894 CD2 TYR X 61 36.659 1.509 13.244 1.00 0.00 C ATOM 895 CE1 TYR X 61 38.603 3.451 13.786 1.00 0.00 C ATOM 896 CE2 TYR X 61 37.935 1.127 13.674 1.00 0.00 C ATOM 897 CZ TYR X 61 38.906 2.100 13.945 1.00 0.00 C ATOM 898 OH TYR X 61 40.165 1.729 14.361 1.00 0.00 O ATOM 0 H TYR X 61 34.749 4.567 14.740 1.00 0.00 H new ATOM 0 HA TYR X 61 35.607 5.237 12.059 1.00 0.00 H new ATOM 0 HB2 TYR X 61 34.212 2.820 13.311 1.00 0.00 H new ATOM 0 HB3 TYR X 61 34.749 2.878 11.644 1.00 0.00 H new ATOM 0 HD1 TYR X 61 37.102 4.884 13.239 1.00 0.00 H new ATOM 0 HD2 TYR X 61 35.911 0.757 13.039 1.00 0.00 H new ATOM 0 HE1 TYR X 61 39.352 4.200 13.995 1.00 0.00 H new ATOM 0 HE2 TYR X 61 38.172 0.080 13.797 1.00 0.00 H new ATOM 0 HH TYR X 61 40.214 0.752 14.423 1.00 0.00 H new ATOM 908 N CYS X 62 32.561 5.685 12.862 1.00 0.00 N ATOM 909 CA CYS X 62 31.261 6.107 12.381 1.00 0.00 C ATOM 910 C CYS X 62 31.405 7.328 11.482 1.00 0.00 C ATOM 911 O CYS X 62 32.422 8.023 11.521 1.00 0.00 O ATOM 912 CB CYS X 62 30.359 6.442 13.566 1.00 0.00 C ATOM 913 SG CYS X 62 30.180 4.978 14.614 1.00 0.00 S ATOM 0 H CYS X 62 32.699 5.791 13.867 1.00 0.00 H new ATOM 0 HA CYS X 62 30.815 5.296 11.805 1.00 0.00 H new ATOM 0 HB2 CYS X 62 30.785 7.265 14.140 1.00 0.00 H new ATOM 0 HB3 CYS X 62 29.382 6.772 13.212 1.00 0.00 H new ATOM 918 N ALA X 63 30.387 7.581 10.672 1.00 0.00 N ATOM 919 CA ALA X 63 30.414 8.721 9.767 1.00 0.00 C ATOM 920 C ALA X 63 29.291 9.703 10.118 1.00 0.00 C ATOM 921 O ALA X 63 28.165 9.562 9.639 1.00 0.00 O ATOM 922 CB ALA X 63 30.240 8.248 8.329 1.00 0.00 C ATOM 0 H ALA X 63 29.538 7.017 10.623 1.00 0.00 H new ATOM 0 HA ALA X 63 31.375 9.224 9.870 1.00 0.00 H new ATOM 0 HB1 ALA X 63 30.261 9.107 7.658 1.00 0.00 H new ATOM 0 HB2 ALA X 63 31.049 7.565 8.070 1.00 0.00 H new ATOM 0 HB3 ALA X 63 29.285 7.733 8.228 1.00 0.00 H new