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 K(o=0,f=-1.6!) 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 -122:sc= -0.053 (180deg=-0.567) USER MOD Single : X 61 TYR OH : rot 130:sc= -0.931 USER MOD ----------------------------------------------------------------- ATOM 60 N LEU X 6 33.705 -9.759 16.857 1.00 0.00 N ATOM 61 CA LEU X 6 33.088 -9.129 15.698 1.00 0.00 C ATOM 62 C LEU X 6 33.974 -9.301 14.471 1.00 0.00 C ATOM 63 O LEU X 6 35.149 -8.950 14.490 1.00 0.00 O ATOM 64 CB LEU X 6 32.878 -7.640 15.975 1.00 0.00 C ATOM 65 CG LEU X 6 32.014 -7.464 17.226 1.00 0.00 C ATOM 66 CD1 LEU X 6 31.880 -5.973 17.546 1.00 0.00 C ATOM 67 CD2 LEU X 6 30.625 -8.059 16.981 1.00 0.00 C ATOM 0 HA LEU X 6 32.126 -9.604 15.508 1.00 0.00 H new ATOM 0 HB2 LEU X 6 33.840 -7.147 16.114 1.00 0.00 H new ATOM 0 HB3 LEU X 6 32.397 -7.166 15.120 1.00 0.00 H new ATOM 0 HG LEU X 6 32.484 -7.977 18.065 1.00 0.00 H new ATOM 0 HD11 LEU X 6 31.265 -5.846 18.437 1.00 0.00 H new ATOM 0 HD12 LEU X 6 32.868 -5.549 17.724 1.00 0.00 H new ATOM 0 HD13 LEU X 6 31.411 -5.461 16.705 1.00 0.00 H new ATOM 0 HD21 LEU X 6 30.012 -7.932 17.873 1.00 0.00 H new ATOM 0 HD22 LEU X 6 30.153 -7.548 16.141 1.00 0.00 H new ATOM 0 HD23 LEU X 6 30.719 -9.121 16.753 1.00 0.00 H new ATOM 79 N CYS X 7 33.397 -9.851 13.408 1.00 0.00 N ATOM 80 CA CYS X 7 34.137 -10.078 12.174 1.00 0.00 C ATOM 81 C CYS X 7 33.181 -10.368 11.013 1.00 0.00 C ATOM 82 O CYS X 7 32.081 -10.901 11.209 1.00 0.00 O ATOM 83 CB CYS X 7 35.101 -11.253 12.355 1.00 0.00 C ATOM 84 SG CYS X 7 36.274 -11.293 10.977 1.00 0.00 S ATOM 0 H CYS X 7 32.421 -10.147 13.377 1.00 0.00 H new ATOM 0 HA CYS X 7 34.703 -9.176 11.941 1.00 0.00 H new ATOM 0 HB2 CYS X 7 35.637 -11.155 13.299 1.00 0.00 H new ATOM 0 HB3 CYS X 7 34.545 -12.189 12.400 1.00 0.00 H new ATOM 89 N GLY X 8 33.609 -10.014 9.807 1.00 0.00 N ATOM 90 CA GLY X 8 32.797 -10.241 8.616 1.00 0.00 C ATOM 91 C GLY X 8 31.448 -9.541 8.720 1.00 0.00 C ATOM 92 O GLY X 8 31.368 -8.362 9.065 1.00 0.00 O ATOM 0 H GLY X 8 34.510 -9.570 9.627 1.00 0.00 H new ATOM 0 HA2 GLY X 8 33.329 -9.879 7.737 1.00 0.00 H new ATOM 0 HA3 GLY X 8 32.643 -11.311 8.477 1.00 0.00 H new ATOM 96 N ALA X 9 30.388 -10.281 8.416 1.00 0.00 N ATOM 97 CA ALA X 9 29.039 -9.732 8.475 1.00 0.00 C ATOM 98 C ALA X 9 28.706 -9.273 9.886 1.00 0.00 C ATOM 99 O ALA X 9 28.033 -8.258 10.075 1.00 0.00 O ATOM 100 CB ALA X 9 28.019 -10.780 8.033 1.00 0.00 C ATOM 0 H ALA X 9 30.436 -11.258 8.127 1.00 0.00 H new ATOM 0 HA ALA X 9 28.995 -8.876 7.802 1.00 0.00 H new ATOM 0 HB1 ALA X 9 27.016 -10.355 8.082 1.00 0.00 H new ATOM 0 HB2 ALA X 9 28.233 -11.087 7.009 1.00 0.00 H new ATOM 0 HB3 ALA X 9 28.079 -11.646 8.692 1.00 0.00 H new ATOM 106 N GLU X 10 29.168 -10.027 10.880 1.00 0.00 N ATOM 107 CA GLU X 10 28.896 -9.681 12.266 1.00 0.00 C ATOM 108 C GLU X 10 29.474 -8.310 12.589 1.00 0.00 C ATOM 109 O GLU X 10 28.834 -7.496 13.255 1.00 0.00 O ATOM 110 CB GLU X 10 29.503 -10.738 13.190 1.00 0.00 C ATOM 111 CG GLU X 10 29.201 -10.383 14.648 1.00 0.00 C ATOM 112 CD GLU X 10 29.767 -11.454 15.573 1.00 0.00 C ATOM 113 OE1 GLU X 10 30.369 -12.388 15.066 1.00 0.00 O ATOM 114 OE2 GLU X 10 29.592 -11.327 16.773 1.00 0.00 O ATOM 0 H GLU X 10 29.726 -10.871 10.751 1.00 0.00 H new ATOM 0 HA GLU X 10 27.817 -9.649 12.419 1.00 0.00 H new ATOM 0 HB2 GLU X 10 29.094 -11.720 12.953 1.00 0.00 H new ATOM 0 HB3 GLU X 10 30.580 -10.795 13.035 1.00 0.00 H new ATOM 0 HG2 GLU X 10 29.635 -9.413 14.892 1.00 0.00 H new ATOM 0 HG3 GLU X 10 28.124 -10.296 14.794 1.00 0.00 H new ATOM 121 N LEU X 11 30.682 -8.055 12.105 1.00 0.00 N ATOM 122 CA LEU X 11 31.327 -6.771 12.345 1.00 0.00 C ATOM 123 C LEU X 11 30.536 -5.640 11.706 1.00 0.00 C ATOM 124 O LEU X 11 30.341 -4.589 12.315 1.00 0.00 O ATOM 125 CB LEU X 11 32.753 -6.781 11.788 1.00 0.00 C ATOM 126 CG LEU X 11 33.413 -5.414 12.008 1.00 0.00 C ATOM 127 CD1 LEU X 11 33.479 -5.105 13.505 1.00 0.00 C ATOM 128 CD2 LEU X 11 34.830 -5.440 11.434 1.00 0.00 C ATOM 0 H LEU X 11 31.230 -8.712 11.550 1.00 0.00 H new ATOM 0 HA LEU X 11 31.363 -6.607 13.422 1.00 0.00 H new ATOM 0 HB2 LEU X 11 33.338 -7.559 12.278 1.00 0.00 H new ATOM 0 HB3 LEU X 11 32.735 -7.018 10.724 1.00 0.00 H new ATOM 0 HG LEU X 11 32.825 -4.645 11.507 1.00 0.00 H new ATOM 0 HD11 LEU X 11 33.949 -4.133 13.656 1.00 0.00 H new ATOM 0 HD12 LEU X 11 32.470 -5.089 13.918 1.00 0.00 H new ATOM 0 HD13 LEU X 11 34.065 -5.873 14.010 1.00 0.00 H new ATOM 0 HD21 LEU X 11 35.303 -4.470 11.588 1.00 0.00 H new ATOM 0 HD22 LEU X 11 35.412 -6.212 11.937 1.00 0.00 H new ATOM 0 HD23 LEU X 11 34.786 -5.657 10.367 1.00 0.00 H new ATOM 140 N VAL X 12 30.086 -5.854 10.477 1.00 0.00 N ATOM 141 CA VAL X 12 29.323 -4.831 9.774 1.00 0.00 C ATOM 142 C VAL X 12 28.077 -4.448 10.558 1.00 0.00 C ATOM 143 O VAL X 12 27.786 -3.265 10.749 1.00 0.00 O ATOM 144 CB VAL X 12 28.921 -5.351 8.393 1.00 0.00 C ATOM 145 CG1 VAL X 12 27.818 -4.469 7.809 1.00 0.00 C ATOM 146 CG2 VAL X 12 30.138 -5.297 7.463 1.00 0.00 C ATOM 0 H VAL X 12 30.233 -6.716 9.951 1.00 0.00 H new ATOM 0 HA VAL X 12 29.949 -3.945 9.668 1.00 0.00 H new ATOM 0 HB VAL X 12 28.560 -6.375 8.486 1.00 0.00 H new ATOM 0 HG11 VAL X 12 27.535 -4.844 6.825 1.00 0.00 H new ATOM 0 HG12 VAL X 12 26.950 -4.488 8.468 1.00 0.00 H new ATOM 0 HG13 VAL X 12 28.181 -3.445 7.717 1.00 0.00 H new ATOM 0 HG21 VAL X 12 29.859 -5.666 6.476 1.00 0.00 H new ATOM 0 HG22 VAL X 12 30.487 -4.268 7.380 1.00 0.00 H new ATOM 0 HG23 VAL X 12 30.935 -5.918 7.871 1.00 0.00 H new ATOM 156 N ASP X 13 27.350 -5.455 11.020 1.00 0.00 N ATOM 157 CA ASP X 13 26.142 -5.215 11.794 1.00 0.00 C ATOM 158 C ASP X 13 26.481 -4.510 13.103 1.00 0.00 C ATOM 159 O ASP X 13 25.788 -3.582 13.519 1.00 0.00 O ATOM 160 CB ASP X 13 25.437 -6.543 12.085 1.00 0.00 C ATOM 161 CG ASP X 13 24.090 -6.282 12.753 1.00 0.00 C ATOM 162 OD1 ASP X 13 23.818 -5.137 13.068 1.00 0.00 O ATOM 163 OD2 ASP X 13 23.351 -7.234 12.940 1.00 0.00 O ATOM 0 H ASP X 13 27.574 -6.439 10.874 1.00 0.00 H new ATOM 0 HA ASP X 13 25.477 -4.575 11.214 1.00 0.00 H new ATOM 0 HB2 ASP X 13 25.291 -7.098 11.158 1.00 0.00 H new ATOM 0 HB3 ASP X 13 26.060 -7.161 12.732 1.00 0.00 H new ATOM 168 N ALA X 14 27.550 -4.961 13.750 1.00 0.00 N ATOM 169 CA ALA X 14 27.973 -4.370 15.013 1.00 0.00 C ATOM 170 C ALA X 14 28.333 -2.901 14.830 1.00 0.00 C ATOM 171 O ALA X 14 28.024 -2.070 15.683 1.00 0.00 O ATOM 172 CB ALA X 14 29.179 -5.126 15.570 1.00 0.00 C ATOM 0 H ALA X 14 28.136 -5.729 13.423 1.00 0.00 H new ATOM 0 HA ALA X 14 27.143 -4.442 15.716 1.00 0.00 H new ATOM 0 HB1 ALA X 14 29.486 -4.676 16.514 1.00 0.00 H new ATOM 0 HB2 ALA X 14 28.910 -6.169 15.736 1.00 0.00 H new ATOM 0 HB3 ALA X 14 30.002 -5.073 14.858 1.00 0.00 H new ATOM 178 N LEU X 15 28.989 -2.588 13.718 1.00 0.00 N ATOM 179 CA LEU X 15 29.387 -1.213 13.438 1.00 0.00 C ATOM 180 C LEU X 15 28.164 -0.310 13.339 1.00 0.00 C ATOM 181 O LEU X 15 28.155 0.794 13.884 1.00 0.00 O ATOM 182 CB LEU X 15 30.163 -1.164 12.119 1.00 0.00 C ATOM 183 CG LEU X 15 31.551 -1.776 12.312 1.00 0.00 C ATOM 184 CD1 LEU X 15 32.164 -2.090 10.946 1.00 0.00 C ATOM 185 CD2 LEU X 15 32.445 -0.767 13.036 1.00 0.00 C ATOM 0 H LEU X 15 29.255 -3.262 13.000 1.00 0.00 H new ATOM 0 HA LEU X 15 30.018 -0.860 14.253 1.00 0.00 H new ATOM 0 HB2 LEU X 15 29.620 -1.708 11.346 1.00 0.00 H new ATOM 0 HB3 LEU X 15 30.254 -0.133 11.778 1.00 0.00 H new ATOM 0 HG LEU X 15 31.468 -2.692 12.897 1.00 0.00 H new ATOM 0 HD11 LEU X 15 33.153 -2.526 11.083 1.00 0.00 H new ATOM 0 HD12 LEU X 15 31.526 -2.796 10.415 1.00 0.00 H new ATOM 0 HD13 LEU X 15 32.250 -1.171 10.366 1.00 0.00 H new ATOM 0 HD21 LEU X 15 33.437 -1.196 13.178 1.00 0.00 H new ATOM 0 HD22 LEU X 15 32.524 0.142 12.440 1.00 0.00 H new ATOM 0 HD23 LEU X 15 32.011 -0.528 14.007 1.00 0.00 H new ATOM 197 N GLN X 16 27.131 -0.787 12.649 1.00 0.00 N ATOM 198 CA GLN X 16 25.910 -0.010 12.500 1.00 0.00 C ATOM 199 C GLN X 16 25.239 0.186 13.854 1.00 0.00 C ATOM 200 O GLN X 16 24.763 1.273 14.165 1.00 0.00 O ATOM 201 CB GLN X 16 24.950 -0.714 11.543 1.00 0.00 C ATOM 202 CG GLN X 16 23.724 0.170 11.313 1.00 0.00 C ATOM 203 CD GLN X 16 22.801 -0.482 10.290 1.00 0.00 C ATOM 204 OE1 GLN X 16 23.149 -1.507 9.705 1.00 0.00 O ATOM 205 NE2 GLN X 16 21.637 0.052 10.040 1.00 0.00 N ATOM 0 H GLN X 16 27.117 -1.698 12.190 1.00 0.00 H new ATOM 0 HA GLN X 16 26.169 0.966 12.089 1.00 0.00 H new ATOM 0 HB2 GLN X 16 25.448 -0.918 10.595 1.00 0.00 H new ATOM 0 HB3 GLN X 16 24.646 -1.676 11.957 1.00 0.00 H new ATOM 0 HG2 GLN X 16 23.192 0.321 12.252 1.00 0.00 H new ATOM 0 HG3 GLN X 16 24.035 1.154 10.961 1.00 0.00 H new ATOM 0 HE21 GLN X 16 21.351 0.902 10.526 1.00 0.00 H new ATOM 0 HE22 GLN X 16 21.013 -0.380 9.358 1.00 0.00 H new ATOM 214 N PHE X 17 25.214 -0.871 14.656 1.00 0.00 N ATOM 215 CA PHE X 17 24.612 -0.803 15.985 1.00 0.00 C ATOM 216 C PHE X 17 25.328 0.215 16.869 1.00 0.00 C ATOM 217 O PHE X 17 24.692 1.046 17.517 1.00 0.00 O ATOM 218 CB PHE X 17 24.676 -2.175 16.655 1.00 0.00 C ATOM 219 CG PHE X 17 24.298 -2.047 18.113 1.00 0.00 C ATOM 220 CD1 PHE X 17 22.953 -2.090 18.504 1.00 0.00 C ATOM 221 CD2 PHE X 17 25.304 -1.875 19.078 1.00 0.00 C ATOM 222 CE1 PHE X 17 22.614 -1.968 19.857 1.00 0.00 C ATOM 223 CE2 PHE X 17 24.962 -1.752 20.430 1.00 0.00 C ATOM 224 CZ PHE X 17 23.618 -1.801 20.820 1.00 0.00 C ATOM 0 H PHE X 17 25.601 -1.783 14.413 1.00 0.00 H new ATOM 0 HA PHE X 17 23.575 -0.491 15.864 1.00 0.00 H new ATOM 0 HB2 PHE X 17 24.000 -2.867 16.153 1.00 0.00 H new ATOM 0 HB3 PHE X 17 25.681 -2.588 16.565 1.00 0.00 H new ATOM 0 HD1 PHE X 17 22.178 -2.217 17.762 1.00 0.00 H new ATOM 0 HD2 PHE X 17 26.341 -1.838 18.777 1.00 0.00 H new ATOM 0 HE1 PHE X 17 21.578 -2.003 20.159 1.00 0.00 H new ATOM 0 HE2 PHE X 17 25.735 -1.619 21.172 1.00 0.00 H new ATOM 0 HZ PHE X 17 23.355 -1.710 21.864 1.00 0.00 H new ATOM 234 N VAL X 18 26.652 0.117 16.913 1.00 0.00 N ATOM 235 CA VAL X 18 27.449 1.008 17.750 1.00 0.00 C ATOM 236 C VAL X 18 27.273 2.459 17.315 1.00 0.00 C ATOM 237 O VAL X 18 27.064 3.343 18.144 1.00 0.00 O ATOM 238 CB VAL X 18 28.925 0.625 17.652 1.00 0.00 C ATOM 239 CG1 VAL X 18 29.766 1.662 18.390 1.00 0.00 C ATOM 240 CG2 VAL X 18 29.147 -0.749 18.285 1.00 0.00 C ATOM 0 H VAL X 18 27.194 -0.566 16.383 1.00 0.00 H new ATOM 0 HA VAL X 18 27.109 0.907 18.781 1.00 0.00 H new ATOM 0 HB VAL X 18 29.219 0.590 16.603 1.00 0.00 H new ATOM 0 HG11 VAL X 18 30.820 1.391 18.322 1.00 0.00 H new ATOM 0 HG12 VAL X 18 29.613 2.642 17.939 1.00 0.00 H new ATOM 0 HG13 VAL X 18 29.467 1.694 19.438 1.00 0.00 H new ATOM 0 HG21 VAL X 18 30.201 -1.017 18.212 1.00 0.00 H new ATOM 0 HG22 VAL X 18 28.852 -0.718 19.334 1.00 0.00 H new ATOM 0 HG23 VAL X 18 28.547 -1.492 17.761 1.00 0.00 H new ATOM 250 N CYS X 19 27.363 2.699 16.014 1.00 0.00 N ATOM 251 CA CYS X 19 27.215 4.050 15.488 1.00 0.00 C ATOM 252 C CYS X 19 25.745 4.463 15.471 1.00 0.00 C ATOM 253 O CYS X 19 25.426 5.648 15.398 1.00 0.00 O ATOM 254 CB CYS X 19 27.782 4.117 14.072 1.00 0.00 C ATOM 255 SG CYS X 19 29.539 3.692 14.110 1.00 0.00 S ATOM 0 H CYS X 19 27.536 1.983 15.308 1.00 0.00 H new ATOM 0 HA CYS X 19 27.763 4.736 16.134 1.00 0.00 H new ATOM 0 HB2 CYS X 19 27.244 3.429 13.420 1.00 0.00 H new ATOM 0 HB3 CYS X 19 27.647 5.117 13.661 1.00 0.00 H new ATOM 260 N GLY X 20 24.852 3.477 15.529 1.00 0.00 N ATOM 261 CA GLY X 20 23.421 3.749 15.507 1.00 0.00 C ATOM 262 C GLY X 20 22.954 4.108 14.102 1.00 0.00 C ATOM 263 O GLY X 20 23.561 3.700 13.111 1.00 0.00 O ATOM 0 H GLY X 20 25.095 2.488 15.591 1.00 0.00 H new ATOM 0 HA2 GLY X 20 22.876 2.875 15.863 1.00 0.00 H new ATOM 0 HA3 GLY X 20 23.192 4.567 16.190 1.00 0.00 H new ATOM 267 N ASP X 21 21.872 4.875 14.023 1.00 0.00 N ATOM 268 CA ASP X 21 21.326 5.290 12.736 1.00 0.00 C ATOM 269 C ASP X 21 22.326 6.166 11.982 1.00 0.00 C ATOM 270 O ASP X 21 22.207 6.355 10.772 1.00 0.00 O ATOM 271 CB ASP X 21 20.022 6.061 12.942 1.00 0.00 C ATOM 272 CG ASP X 21 18.920 5.106 13.387 1.00 0.00 C ATOM 273 OD1 ASP X 21 19.128 3.907 13.294 1.00 0.00 O ATOM 274 OD2 ASP X 21 17.882 5.586 13.810 1.00 0.00 O ATOM 0 H ASP X 21 21.357 5.221 14.833 1.00 0.00 H new ATOM 0 HA ASP X 21 21.128 4.396 12.145 1.00 0.00 H new ATOM 0 HB2 ASP X 21 20.164 6.840 13.691 1.00 0.00 H new ATOM 0 HB3 ASP X 21 19.733 6.558 12.016 1.00 0.00 H new ATOM 279 N ARG X 22 23.307 6.699 12.703 1.00 0.00 N ATOM 280 CA ARG X 22 24.315 7.553 12.090 1.00 0.00 C ATOM 281 C ARG X 22 25.079 6.788 11.015 1.00 0.00 C ATOM 282 O ARG X 22 25.422 7.341 9.971 1.00 0.00 O ATOM 283 CB ARG X 22 25.291 8.048 13.155 1.00 0.00 C ATOM 284 CG ARG X 22 24.575 9.032 14.078 1.00 0.00 C ATOM 285 CD ARG X 22 25.500 9.421 15.231 1.00 0.00 C ATOM 286 NE ARG X 22 25.704 8.288 16.128 1.00 0.00 N ATOM 287 CZ ARG X 22 26.525 8.368 17.178 1.00 0.00 C ATOM 288 NH1 ARG X 22 27.178 9.475 17.436 1.00 0.00 N ATOM 289 NH2 ARG X 22 26.676 7.335 17.959 1.00 0.00 N ATOM 0 H ARG X 22 23.424 6.555 13.706 1.00 0.00 H new ATOM 0 HA ARG X 22 23.815 8.405 11.629 1.00 0.00 H new ATOM 0 HB2 ARG X 22 25.677 7.206 13.731 1.00 0.00 H new ATOM 0 HB3 ARG X 22 26.147 8.531 12.684 1.00 0.00 H new ATOM 0 HG2 ARG X 22 24.280 9.921 13.520 1.00 0.00 H new ATOM 0 HG3 ARG X 22 23.662 8.582 14.467 1.00 0.00 H new ATOM 0 HD2 ARG X 22 26.459 9.758 14.838 1.00 0.00 H new ATOM 0 HD3 ARG X 22 25.071 10.257 15.783 1.00 0.00 H new ATOM 0 HE ARG X 22 25.208 7.415 15.949 1.00 0.00 H new ATOM 0 HH11 ARG X 22 27.062 10.288 16.831 1.00 0.00 H new ATOM 0 HH12 ARG X 22 27.802 9.523 18.241 1.00 0.00 H new ATOM 0 HH21 ARG X 22 26.168 6.472 17.766 1.00 0.00 H new ATOM 0 HH22 ARG X 22 27.302 7.390 18.763 1.00 0.00 H new ATOM 303 N GLY X 23 25.345 5.513 11.277 1.00 0.00 N ATOM 304 CA GLY X 23 26.071 4.685 10.323 1.00 0.00 C ATOM 305 C GLY X 23 27.577 4.837 10.500 1.00 0.00 C ATOM 306 O GLY X 23 28.040 5.478 11.444 1.00 0.00 O ATOM 0 H GLY X 23 25.071 5.034 12.135 1.00 0.00 H new ATOM 0 HA2 GLY X 23 25.790 3.640 10.455 1.00 0.00 H new ATOM 0 HA3 GLY X 23 25.791 4.964 9.307 1.00 0.00 H new ATOM 310 N PHE X 24 28.336 4.238 9.588 1.00 0.00 N ATOM 311 CA PHE X 24 29.792 4.300 9.649 1.00 0.00 C ATOM 312 C PHE X 24 30.401 4.206 8.257 1.00 0.00 C ATOM 313 O PHE X 24 29.750 3.762 7.312 1.00 0.00 O ATOM 314 CB PHE X 24 30.319 3.161 10.526 1.00 0.00 C ATOM 315 CG PHE X 24 29.864 1.840 9.967 1.00 0.00 C ATOM 316 CD1 PHE X 24 30.683 1.127 9.085 1.00 0.00 C ATOM 317 CD2 PHE X 24 28.615 1.330 10.331 1.00 0.00 C ATOM 318 CE1 PHE X 24 30.251 -0.097 8.568 1.00 0.00 C ATOM 319 CE2 PHE X 24 28.182 0.107 9.815 1.00 0.00 C ATOM 320 CZ PHE X 24 28.999 -0.608 8.935 1.00 0.00 C ATOM 0 H PHE X 24 27.968 3.705 8.800 1.00 0.00 H new ATOM 0 HA PHE X 24 30.079 5.258 10.082 1.00 0.00 H new ATOM 0 HB2 PHE X 24 31.408 3.194 10.567 1.00 0.00 H new ATOM 0 HB3 PHE X 24 29.958 3.279 11.548 1.00 0.00 H new ATOM 0 HD1 PHE X 24 31.648 1.522 8.804 1.00 0.00 H new ATOM 0 HD2 PHE X 24 27.984 1.882 11.012 1.00 0.00 H new ATOM 0 HE1 PHE X 24 30.881 -0.649 7.886 1.00 0.00 H new ATOM 0 HE2 PHE X 24 27.216 -0.286 10.096 1.00 0.00 H new ATOM 0 HZ PHE X 24 28.665 -1.555 8.538 1.00 0.00 H new ATOM 330 N TYR X 25 31.655 4.629 8.138 1.00 0.00 N ATOM 331 CA TYR X 25 32.339 4.590 6.854 1.00 0.00 C ATOM 332 C TYR X 25 33.827 4.329 7.054 1.00 0.00 C ATOM 333 O TYR X 25 34.360 4.520 8.147 1.00 0.00 O ATOM 334 CB TYR X 25 32.152 5.920 6.114 1.00 0.00 C ATOM 335 CG TYR X 25 32.925 7.009 6.821 1.00 0.00 C ATOM 336 CD1 TYR X 25 34.245 7.280 6.443 1.00 0.00 C ATOM 337 CD2 TYR X 25 32.328 7.744 7.853 1.00 0.00 C ATOM 338 CE1 TYR X 25 34.969 8.285 7.095 1.00 0.00 C ATOM 339 CE2 TYR X 25 33.051 8.751 8.504 1.00 0.00 C ATOM 340 CZ TYR X 25 34.372 9.021 8.125 1.00 0.00 C ATOM 341 OH TYR X 25 35.085 10.013 8.768 1.00 0.00 O ATOM 0 H TYR X 25 32.213 4.999 8.908 1.00 0.00 H new ATOM 0 HA TYR X 25 31.910 3.783 6.261 1.00 0.00 H new ATOM 0 HB2 TYR X 25 32.497 5.826 5.084 1.00 0.00 H new ATOM 0 HB3 TYR X 25 31.094 6.179 6.074 1.00 0.00 H new ATOM 0 HD1 TYR X 25 34.705 6.713 5.647 1.00 0.00 H new ATOM 0 HD2 TYR X 25 31.310 7.534 8.147 1.00 0.00 H new ATOM 0 HE1 TYR X 25 35.988 8.492 6.803 1.00 0.00 H new ATOM 0 HE2 TYR X 25 32.590 9.319 9.298 1.00 0.00 H new ATOM 0 HH TYR X 25 34.523 10.426 9.456 1.00 0.00 H new ATOM 613 N ILE X 44 40.942 -1.644 10.229 1.00 0.00 N ATOM 614 CA ILE X 44 39.921 -1.612 11.262 1.00 0.00 C ATOM 615 C ILE X 44 39.248 -2.974 11.400 1.00 0.00 C ATOM 616 O ILE X 44 39.090 -3.487 12.509 1.00 0.00 O ATOM 617 CB ILE X 44 38.876 -0.556 10.906 1.00 0.00 C ATOM 618 CG1 ILE X 44 39.486 0.841 11.052 1.00 0.00 C ATOM 619 CG2 ILE X 44 37.676 -0.692 11.835 1.00 0.00 C ATOM 620 CD1 ILE X 44 38.544 1.879 10.437 1.00 0.00 C ATOM 0 HA ILE X 44 40.392 -1.363 12.213 1.00 0.00 H new ATOM 0 HB ILE X 44 38.552 -0.701 9.875 1.00 0.00 H new ATOM 0 HG12 ILE X 44 39.655 1.067 12.105 1.00 0.00 H new ATOM 0 HG13 ILE X 44 40.457 0.878 10.558 1.00 0.00 H new ATOM 0 HG21 ILE X 44 36.931 0.062 11.580 1.00 0.00 H new ATOM 0 HG22 ILE X 44 37.240 -1.685 11.724 1.00 0.00 H new ATOM 0 HG23 ILE X 44 37.997 -0.550 12.867 1.00 0.00 H new ATOM 0 HD11 ILE X 44 38.979 2.873 10.542 1.00 0.00 H new ATOM 0 HD12 ILE X 44 38.398 1.656 9.380 1.00 0.00 H new ATOM 0 HD13 ILE X 44 37.583 1.848 10.951 1.00 0.00 H new ATOM 632 N VAL X 45 38.856 -3.551 10.268 1.00 0.00 N ATOM 633 CA VAL X 45 38.200 -4.853 10.272 1.00 0.00 C ATOM 634 C VAL X 45 39.126 -5.926 10.817 1.00 0.00 C ATOM 635 O VAL X 45 38.727 -6.735 11.649 1.00 0.00 O ATOM 636 CB VAL X 45 37.768 -5.231 8.856 1.00 0.00 C ATOM 637 CG1 VAL X 45 37.315 -6.695 8.837 1.00 0.00 C ATOM 638 CG2 VAL X 45 36.607 -4.332 8.427 1.00 0.00 C ATOM 0 H VAL X 45 38.980 -3.140 9.343 1.00 0.00 H new ATOM 0 HA VAL X 45 37.323 -4.784 10.916 1.00 0.00 H new ATOM 0 HB VAL X 45 38.604 -5.101 8.169 1.00 0.00 H new ATOM 0 HG11 VAL X 45 37.006 -6.967 7.828 1.00 0.00 H new ATOM 0 HG12 VAL X 45 38.140 -7.335 9.149 1.00 0.00 H new ATOM 0 HG13 VAL X 45 36.476 -6.825 9.521 1.00 0.00 H new ATOM 0 HG21 VAL X 45 36.295 -4.598 7.417 1.00 0.00 H new ATOM 0 HG22 VAL X 45 35.770 -4.466 9.112 1.00 0.00 H new ATOM 0 HG23 VAL X 45 36.927 -3.290 8.445 1.00 0.00 H new ATOM 648 N ASP X 46 40.361 -5.932 10.335 1.00 0.00 N ATOM 649 CA ASP X 46 41.334 -6.916 10.779 1.00 0.00 C ATOM 650 C ASP X 46 41.633 -6.754 12.263 1.00 0.00 C ATOM 651 O ASP X 46 41.792 -7.737 12.977 1.00 0.00 O ATOM 652 CB ASP X 46 42.632 -6.768 9.982 1.00 0.00 C ATOM 653 CG ASP X 46 42.421 -7.244 8.549 1.00 0.00 C ATOM 654 OD1 ASP X 46 41.413 -7.885 8.302 1.00 0.00 O ATOM 655 OD2 ASP X 46 43.271 -6.960 7.722 1.00 0.00 O ATOM 0 H ASP X 46 40.710 -5.271 9.641 1.00 0.00 H new ATOM 0 HA ASP X 46 40.912 -7.907 10.612 1.00 0.00 H new ATOM 0 HB2 ASP X 46 42.953 -5.726 9.984 1.00 0.00 H new ATOM 0 HB3 ASP X 46 43.426 -7.347 10.453 1.00 0.00 H new ATOM 660 N GLU X 47 41.731 -5.513 12.723 1.00 0.00 N ATOM 661 CA GLU X 47 42.039 -5.271 14.125 1.00 0.00 C ATOM 662 C GLU X 47 40.955 -5.840 15.033 1.00 0.00 C ATOM 663 O GLU X 47 41.252 -6.553 15.989 1.00 0.00 O ATOM 664 CB GLU X 47 42.158 -3.764 14.360 1.00 0.00 C ATOM 665 CG GLU X 47 42.494 -3.492 15.828 1.00 0.00 C ATOM 666 CD GLU X 47 43.840 -4.119 16.174 1.00 0.00 C ATOM 667 OE1 GLU X 47 44.609 -4.365 15.260 1.00 0.00 O ATOM 668 OE2 GLU X 47 44.081 -4.342 17.348 1.00 0.00 O ATOM 0 H GLU X 47 41.604 -4.674 12.158 1.00 0.00 H new ATOM 0 HA GLU X 47 42.980 -5.767 14.363 1.00 0.00 H new ATOM 0 HB2 GLU X 47 42.933 -3.347 13.717 1.00 0.00 H new ATOM 0 HB3 GLU X 47 41.223 -3.270 14.094 1.00 0.00 H new ATOM 0 HG2 GLU X 47 42.525 -2.418 16.011 1.00 0.00 H new ATOM 0 HG3 GLU X 47 41.715 -3.902 16.471 1.00 0.00 H new ATOM 675 N CYS X 48 39.698 -5.509 14.739 1.00 0.00 N ATOM 676 CA CYS X 48 38.587 -5.989 15.555 1.00 0.00 C ATOM 677 C CYS X 48 38.374 -7.487 15.360 1.00 0.00 C ATOM 678 O CYS X 48 38.104 -8.216 16.312 1.00 0.00 O ATOM 679 CB CYS X 48 37.306 -5.248 15.177 1.00 0.00 C ATOM 680 SG CYS X 48 37.456 -3.510 15.662 1.00 0.00 S ATOM 0 H CYS X 48 39.427 -4.919 13.953 1.00 0.00 H new ATOM 0 HA CYS X 48 38.830 -5.801 16.601 1.00 0.00 H new ATOM 0 HB2 CYS X 48 37.131 -5.324 14.104 1.00 0.00 H new ATOM 0 HB3 CYS X 48 36.449 -5.703 15.673 1.00 0.00 H new ATOM 685 N CYS X 49 38.481 -7.931 14.112 1.00 0.00 N ATOM 686 CA CYS X 49 38.282 -9.339 13.784 1.00 0.00 C ATOM 687 C CYS X 49 39.312 -10.208 14.491 1.00 0.00 C ATOM 688 O CYS X 49 38.968 -11.220 15.100 1.00 0.00 O ATOM 689 CB CYS X 49 38.388 -9.542 12.271 1.00 0.00 C ATOM 690 SG CYS X 49 38.088 -11.284 11.871 1.00 0.00 S ATOM 0 H CYS X 49 38.704 -7.338 13.312 1.00 0.00 H new ATOM 0 HA CYS X 49 37.288 -9.633 14.121 1.00 0.00 H new ATOM 0 HB2 CYS X 49 37.664 -8.910 11.757 1.00 0.00 H new ATOM 0 HB3 CYS X 49 39.376 -9.243 11.922 1.00 0.00 H new ATOM 695 N PHE X 50 40.576 -9.814 14.402 1.00 0.00 N ATOM 696 CA PHE X 50 41.641 -10.579 15.034 1.00 0.00 C ATOM 697 C PHE X 50 41.831 -10.142 16.482 1.00 0.00 C ATOM 698 O PHE X 50 41.545 -10.892 17.416 1.00 0.00 O ATOM 699 CB PHE X 50 42.938 -10.371 14.251 1.00 0.00 C ATOM 700 CG PHE X 50 42.868 -11.134 12.952 1.00 0.00 C ATOM 701 CD1 PHE X 50 42.194 -10.576 11.860 1.00 0.00 C ATOM 702 CD2 PHE X 50 43.479 -12.387 12.830 1.00 0.00 C ATOM 703 CE1 PHE X 50 42.127 -11.265 10.646 1.00 0.00 C ATOM 704 CE2 PHE X 50 43.412 -13.081 11.615 1.00 0.00 C ATOM 705 CZ PHE X 50 42.738 -12.519 10.523 1.00 0.00 C ATOM 0 H PHE X 50 40.886 -8.979 13.904 1.00 0.00 H new ATOM 0 HA PHE X 50 41.372 -11.635 15.030 1.00 0.00 H new ATOM 0 HB2 PHE X 50 43.090 -9.310 14.054 1.00 0.00 H new ATOM 0 HB3 PHE X 50 43.790 -10.712 14.840 1.00 0.00 H new ATOM 0 HD1 PHE X 50 41.724 -9.609 11.956 1.00 0.00 H new ATOM 0 HD2 PHE X 50 44.001 -12.818 13.671 1.00 0.00 H new ATOM 0 HE1 PHE X 50 41.606 -10.832 9.805 1.00 0.00 H new ATOM 0 HE2 PHE X 50 43.880 -14.050 11.520 1.00 0.00 H new ATOM 0 HZ PHE X 50 42.690 -13.053 9.586 1.00 0.00 H new ATOM 715 N ARG X 51 42.314 -8.914 16.657 1.00 0.00 N ATOM 716 CA ARG X 51 42.542 -8.366 17.992 1.00 0.00 C ATOM 717 C ARG X 51 41.236 -7.871 18.603 1.00 0.00 C ATOM 718 O ARG X 51 40.224 -7.748 17.915 1.00 0.00 O ATOM 719 CB ARG X 51 43.546 -7.215 17.921 1.00 0.00 C ATOM 720 CG ARG X 51 44.933 -7.767 17.586 1.00 0.00 C ATOM 721 CD ARG X 51 45.913 -6.606 17.436 1.00 0.00 C ATOM 722 NE ARG X 51 47.260 -7.100 17.173 1.00 0.00 N ATOM 723 CZ ARG X 51 48.283 -6.267 16.971 1.00 0.00 C ATOM 724 NH1 ARG X 51 48.107 -4.969 17.002 1.00 0.00 N ATOM 725 NH2 ARG X 51 49.473 -6.750 16.745 1.00 0.00 N ATOM 0 H ARG X 51 42.554 -8.281 15.894 1.00 0.00 H new ATOM 0 HA ARG X 51 42.944 -9.159 18.623 1.00 0.00 H new ATOM 0 HB2 ARG X 51 43.237 -6.495 17.163 1.00 0.00 H new ATOM 0 HB3 ARG X 51 43.574 -6.684 18.872 1.00 0.00 H new ATOM 0 HG2 ARG X 51 45.269 -8.442 18.373 1.00 0.00 H new ATOM 0 HG3 ARG X 51 44.894 -8.347 16.664 1.00 0.00 H new ATOM 0 HD2 ARG X 51 45.593 -5.956 16.621 1.00 0.00 H new ATOM 0 HD3 ARG X 51 45.912 -6.003 18.344 1.00 0.00 H new ATOM 0 HE ARG X 51 47.424 -8.106 17.143 1.00 0.00 H new ATOM 0 HH11 ARG X 51 47.180 -4.584 17.182 1.00 0.00 H new ATOM 0 HH12 ARG X 51 48.897 -4.343 16.846 1.00 0.00 H new ATOM 0 HH21 ARG X 51 49.618 -7.759 16.723 1.00 0.00 H new ATOM 0 HH22 ARG X 51 50.259 -6.118 16.590 1.00 0.00 H new ATOM 739 N SER X 52 41.265 -7.591 19.900 1.00 0.00 N ATOM 740 CA SER X 52 40.074 -7.111 20.585 1.00 0.00 C ATOM 741 C SER X 52 40.073 -5.587 20.642 1.00 0.00 C ATOM 742 O SER X 52 40.500 -4.995 21.633 1.00 0.00 O ATOM 743 CB SER X 52 40.027 -7.677 22.004 1.00 0.00 C ATOM 744 OG SER X 52 39.894 -9.091 21.939 1.00 0.00 O ATOM 0 H SER X 52 42.090 -7.687 20.492 1.00 0.00 H new ATOM 0 HA SER X 52 39.196 -7.445 20.032 1.00 0.00 H new ATOM 0 HB2 SER X 52 40.935 -7.410 22.545 1.00 0.00 H new ATOM 0 HB3 SER X 52 39.190 -7.246 22.553 1.00 0.00 H new ATOM 0 HG SER X 52 39.865 -9.459 22.847 1.00 0.00 H new ATOM 750 N CYS X 53 39.592 -4.957 19.575 1.00 0.00 N ATOM 751 CA CYS X 53 39.545 -3.501 19.524 1.00 0.00 C ATOM 752 C CYS X 53 38.508 -2.966 20.506 1.00 0.00 C ATOM 753 O CYS X 53 37.465 -3.582 20.719 1.00 0.00 O ATOM 754 CB CYS X 53 39.197 -3.042 18.103 1.00 0.00 C ATOM 755 SG CYS X 53 37.515 -3.568 17.685 1.00 0.00 S ATOM 0 H CYS X 53 39.233 -5.426 18.743 1.00 0.00 H new ATOM 0 HA CYS X 53 40.524 -3.111 19.801 1.00 0.00 H new ATOM 0 HB2 CYS X 53 39.277 -1.957 18.031 1.00 0.00 H new ATOM 0 HB3 CYS X 53 39.907 -3.462 17.391 1.00 0.00 H new ATOM 760 N ASP X 54 38.806 -1.816 21.104 1.00 0.00 N ATOM 761 CA ASP X 54 37.894 -1.208 22.065 1.00 0.00 C ATOM 762 C ASP X 54 36.678 -0.613 21.363 1.00 0.00 C ATOM 763 O ASP X 54 36.779 -0.095 20.251 1.00 0.00 O ATOM 764 CB ASP X 54 38.617 -0.115 22.855 1.00 0.00 C ATOM 765 CG ASP X 54 39.618 -0.743 23.818 1.00 0.00 C ATOM 766 OD1 ASP X 54 39.556 -1.948 24.003 1.00 0.00 O ATOM 767 OD2 ASP X 54 40.431 -0.011 24.358 1.00 0.00 O ATOM 0 H ASP X 54 39.665 -1.291 20.941 1.00 0.00 H new ATOM 0 HA ASP X 54 37.554 -1.986 22.748 1.00 0.00 H new ATOM 0 HB2 ASP X 54 39.132 0.559 22.171 1.00 0.00 H new ATOM 0 HB3 ASP X 54 37.894 0.484 23.409 1.00 0.00 H new ATOM 772 N LEU X 55 35.529 -0.681 22.025 1.00 0.00 N ATOM 773 CA LEU X 55 34.298 -0.134 21.463 1.00 0.00 C ATOM 774 C LEU X 55 34.407 1.378 21.302 1.00 0.00 C ATOM 775 O LEU X 55 33.916 1.944 20.326 1.00 0.00 O ATOM 776 CB LEU X 55 33.112 -0.472 22.369 1.00 0.00 C ATOM 777 CG LEU X 55 32.819 -1.973 22.292 1.00 0.00 C ATOM 778 CD1 LEU X 55 31.830 -2.352 23.396 1.00 0.00 C ATOM 779 CD2 LEU X 55 32.205 -2.307 20.926 1.00 0.00 C ATOM 0 H LEU X 55 35.423 -1.107 22.946 1.00 0.00 H new ATOM 0 HA LEU X 55 34.140 -0.580 20.481 1.00 0.00 H new ATOM 0 HB2 LEU X 55 33.334 -0.187 23.397 1.00 0.00 H new ATOM 0 HB3 LEU X 55 32.234 0.097 22.063 1.00 0.00 H new ATOM 0 HG LEU X 55 33.746 -2.531 22.420 1.00 0.00 H new ATOM 0 HD11 LEU X 55 31.619 -3.420 23.344 1.00 0.00 H new ATOM 0 HD12 LEU X 55 32.261 -2.114 24.368 1.00 0.00 H new ATOM 0 HD13 LEU X 55 30.904 -1.792 23.263 1.00 0.00 H new ATOM 0 HD21 LEU X 55 31.997 -3.376 20.872 1.00 0.00 H new ATOM 0 HD22 LEU X 55 31.277 -1.750 20.798 1.00 0.00 H new ATOM 0 HD23 LEU X 55 32.904 -2.033 20.136 1.00 0.00 H new ATOM 791 N ARG X 56 35.044 2.029 22.267 1.00 0.00 N ATOM 792 CA ARG X 56 35.198 3.477 22.217 1.00 0.00 C ATOM 793 C ARG X 56 35.934 3.894 20.945 1.00 0.00 C ATOM 794 O ARG X 56 35.511 4.816 20.250 1.00 0.00 O ATOM 795 CB ARG X 56 35.978 3.957 23.441 1.00 0.00 C ATOM 796 CG ARG X 56 36.137 5.477 23.385 1.00 0.00 C ATOM 797 CD ARG X 56 36.900 5.948 24.622 1.00 0.00 C ATOM 798 NE ARG X 56 37.121 7.389 24.565 1.00 0.00 N ATOM 799 CZ ARG X 56 37.808 8.029 25.515 1.00 0.00 C ATOM 800 NH1 ARG X 56 38.309 7.376 26.534 1.00 0.00 N ATOM 801 NH2 ARG X 56 37.987 9.317 25.426 1.00 0.00 N ATOM 0 H ARG X 56 35.458 1.583 23.085 1.00 0.00 H new ATOM 0 HA ARG X 56 34.207 3.932 22.214 1.00 0.00 H new ATOM 0 HB2 ARG X 56 35.456 3.669 24.353 1.00 0.00 H new ATOM 0 HB3 ARG X 56 36.957 3.480 23.471 1.00 0.00 H new ATOM 0 HG2 ARG X 56 36.673 5.766 22.481 1.00 0.00 H new ATOM 0 HG3 ARG X 56 35.159 5.956 23.342 1.00 0.00 H new ATOM 0 HD2 ARG X 56 36.339 5.695 25.522 1.00 0.00 H new ATOM 0 HD3 ARG X 56 37.856 5.429 24.687 1.00 0.00 H new ATOM 0 HE ARG X 56 36.742 7.920 23.781 1.00 0.00 H new ATOM 0 HH11 ARG X 56 38.176 6.367 26.608 1.00 0.00 H new ATOM 0 HH12 ARG X 56 38.832 7.876 27.253 1.00 0.00 H new ATOM 0 HH21 ARG X 56 37.603 9.832 24.633 1.00 0.00 H new ATOM 0 HH22 ARG X 56 38.511 9.810 26.149 1.00 0.00 H new ATOM 815 N ARG X 57 37.032 3.210 20.642 1.00 0.00 N ATOM 816 CA ARG X 57 37.807 3.515 19.455 1.00 0.00 C ATOM 817 C ARG X 57 36.996 3.205 18.198 1.00 0.00 C ATOM 818 O ARG X 57 37.080 3.914 17.202 1.00 0.00 O ATOM 819 CB ARG X 57 39.096 2.709 19.463 1.00 0.00 C ATOM 820 CG ARG X 57 40.095 3.379 18.531 1.00 0.00 C ATOM 821 CD ARG X 57 41.489 2.843 18.832 1.00 0.00 C ATOM 822 NE ARG X 57 41.562 1.437 18.467 1.00 0.00 N ATOM 823 CZ ARG X 57 41.823 1.040 17.217 1.00 0.00 C ATOM 824 NH1 ARG X 57 42.012 1.909 16.255 1.00 0.00 N ATOM 825 NH2 ARG X 57 41.892 -0.233 16.946 1.00 0.00 N ATOM 0 H ARG X 57 37.401 2.443 21.204 1.00 0.00 H new ATOM 0 HA ARG X 57 38.052 4.577 19.454 1.00 0.00 H new ATOM 0 HB2 ARG X 57 39.501 2.653 20.474 1.00 0.00 H new ATOM 0 HB3 ARG X 57 38.904 1.686 19.139 1.00 0.00 H new ATOM 0 HG2 ARG X 57 39.832 3.182 17.492 1.00 0.00 H new ATOM 0 HG3 ARG X 57 40.070 4.460 18.666 1.00 0.00 H new ATOM 0 HD2 ARG X 57 42.236 3.412 18.278 1.00 0.00 H new ATOM 0 HD3 ARG X 57 41.716 2.966 19.891 1.00 0.00 H new ATOM 0 HE ARG X 57 41.409 0.731 19.187 1.00 0.00 H new ATOM 0 HH11 ARG X 57 41.961 2.908 16.453 1.00 0.00 H new ATOM 0 HH12 ARG X 57 42.210 1.586 15.308 1.00 0.00 H new ATOM 0 HH21 ARG X 57 41.747 -0.920 17.686 1.00 0.00 H new ATOM 0 HH22 ARG X 57 42.091 -0.542 15.994 1.00 0.00 H new ATOM 839 N LEU X 58 36.215 2.131 18.257 1.00 0.00 N ATOM 840 CA LEU X 58 35.396 1.721 17.120 1.00 0.00 C ATOM 841 C LEU X 58 34.418 2.833 16.738 1.00 0.00 C ATOM 842 O LEU X 58 34.086 3.003 15.566 1.00 0.00 O ATOM 843 CB LEU X 58 34.611 0.454 17.466 1.00 0.00 C ATOM 844 CG LEU X 58 34.070 -0.179 16.181 1.00 0.00 C ATOM 845 CD1 LEU X 58 35.203 -0.911 15.458 1.00 0.00 C ATOM 846 CD2 LEU X 58 32.963 -1.173 16.527 1.00 0.00 C ATOM 0 H LEU X 58 36.131 1.530 19.077 1.00 0.00 H new ATOM 0 HA LEU X 58 36.057 1.520 16.277 1.00 0.00 H new ATOM 0 HB2 LEU X 58 35.254 -0.253 17.990 1.00 0.00 H new ATOM 0 HB3 LEU X 58 33.788 0.696 18.139 1.00 0.00 H new ATOM 0 HG LEU X 58 33.668 0.601 15.534 1.00 0.00 H new ATOM 0 HD11 LEU X 58 34.819 -1.362 14.543 1.00 0.00 H new ATOM 0 HD12 LEU X 58 35.993 -0.203 15.210 1.00 0.00 H new ATOM 0 HD13 LEU X 58 35.605 -1.690 16.106 1.00 0.00 H new ATOM 0 HD21 LEU X 58 32.579 -1.623 15.612 1.00 0.00 H new ATOM 0 HD22 LEU X 58 33.364 -1.953 17.174 1.00 0.00 H new ATOM 0 HD23 LEU X 58 32.155 -0.653 17.043 1.00 0.00 H new ATOM 858 N ASP X 59 33.956 3.579 17.739 1.00 0.00 N ATOM 859 CA ASP X 59 33.009 4.667 17.504 1.00 0.00 C ATOM 860 C ASP X 59 33.607 5.731 16.582 1.00 0.00 C ATOM 861 O ASP X 59 32.882 6.487 15.935 1.00 0.00 O ATOM 862 CB ASP X 59 32.613 5.317 18.829 1.00 0.00 C ATOM 863 CG ASP X 59 31.736 4.373 19.639 1.00 0.00 C ATOM 864 OD1 ASP X 59 30.584 4.214 19.277 1.00 0.00 O ATOM 865 OD2 ASP X 59 32.231 3.822 20.607 1.00 0.00 O ATOM 0 H ASP X 59 34.220 3.451 18.716 1.00 0.00 H new ATOM 0 HA ASP X 59 32.128 4.242 17.024 1.00 0.00 H new ATOM 0 HB2 ASP X 59 33.507 5.572 19.398 1.00 0.00 H new ATOM 0 HB3 ASP X 59 32.079 6.248 18.640 1.00 0.00 H new ATOM 870 N MET X 60 34.932 5.783 16.522 1.00 0.00 N ATOM 871 CA MET X 60 35.621 6.756 15.678 1.00 0.00 C ATOM 872 C MET X 60 35.248 6.560 14.213 1.00 0.00 C ATOM 873 O MET X 60 35.180 7.519 13.447 1.00 0.00 O ATOM 874 CB MET X 60 37.131 6.598 15.839 1.00 0.00 C ATOM 875 CG MET X 60 37.546 7.055 17.238 1.00 0.00 C ATOM 876 SD MET X 60 37.458 8.860 17.328 1.00 0.00 S ATOM 877 CE MET X 60 38.998 9.201 16.431 1.00 0.00 C ATOM 0 H MET X 60 35.551 5.165 17.046 1.00 0.00 H new ATOM 0 HA MET X 60 35.317 7.756 15.987 1.00 0.00 H new ATOM 0 HB2 MET X 60 37.417 5.557 15.685 1.00 0.00 H new ATOM 0 HB3 MET X 60 37.651 7.187 15.083 1.00 0.00 H new ATOM 0 HG2 MET X 60 36.892 6.610 17.988 1.00 0.00 H new ATOM 0 HG3 MET X 60 38.559 6.717 17.458 1.00 0.00 H new ATOM 0 HE1 MET X 60 39.665 9.788 17.063 1.00 0.00 H new ATOM 0 HE2 MET X 60 39.482 8.260 16.168 1.00 0.00 H new ATOM 0 HE3 MET X 60 38.774 9.760 15.522 1.00 0.00 H new ATOM 887 N TYR X 61 35.035 5.308 13.824 1.00 0.00 N ATOM 888 CA TYR X 61 34.698 4.994 12.437 1.00 0.00 C ATOM 889 C TYR X 61 33.226 5.294 12.141 1.00 0.00 C ATOM 890 O TYR X 61 32.731 4.987 11.059 1.00 0.00 O ATOM 891 CB TYR X 61 34.996 3.521 12.146 1.00 0.00 C ATOM 892 CG TYR X 61 36.287 3.124 12.827 1.00 0.00 C ATOM 893 CD1 TYR X 61 36.378 1.903 13.504 1.00 0.00 C ATOM 894 CD2 TYR X 61 37.397 3.985 12.784 1.00 0.00 C ATOM 895 CE1 TYR X 61 37.574 1.541 14.135 1.00 0.00 C ATOM 896 CE2 TYR X 61 38.589 3.623 13.418 1.00 0.00 C ATOM 897 CZ TYR X 61 38.678 2.400 14.095 1.00 0.00 C ATOM 898 OH TYR X 61 39.855 2.038 14.715 1.00 0.00 O ATOM 0 H TYR X 61 35.089 4.499 14.442 1.00 0.00 H new ATOM 0 HA TYR X 61 35.310 5.624 11.791 1.00 0.00 H new ATOM 0 HB2 TYR X 61 34.177 2.896 12.502 1.00 0.00 H new ATOM 0 HB3 TYR X 61 35.075 3.360 11.071 1.00 0.00 H new ATOM 0 HD1 TYR X 61 35.526 1.240 13.540 1.00 0.00 H new ATOM 0 HD2 TYR X 61 37.329 4.927 12.261 1.00 0.00 H new ATOM 0 HE1 TYR X 61 37.645 0.596 14.654 1.00 0.00 H new ATOM 0 HE2 TYR X 61 39.441 4.286 13.386 1.00 0.00 H new ATOM 0 HH TYR X 61 40.602 2.152 14.091 1.00 0.00 H new ATOM 908 N CYS X 62 32.529 5.908 13.097 1.00 0.00 N ATOM 909 CA CYS X 62 31.126 6.254 12.906 1.00 0.00 C ATOM 910 C CYS X 62 31.001 7.454 11.978 1.00 0.00 C ATOM 911 O CYS X 62 31.982 8.145 11.705 1.00 0.00 O ATOM 912 CB CYS X 62 30.476 6.589 14.253 1.00 0.00 C ATOM 913 SG CYS X 62 30.372 5.105 15.287 1.00 0.00 S ATOM 0 H CYS X 62 32.912 6.173 14.004 1.00 0.00 H new ATOM 0 HA CYS X 62 30.619 5.398 12.461 1.00 0.00 H new ATOM 0 HB2 CYS X 62 31.057 7.357 14.764 1.00 0.00 H new ATOM 0 HB3 CYS X 62 29.479 6.999 14.092 1.00 0.00 H new ATOM 918 N ALA X 63 29.790 7.690 11.490 1.00 0.00 N ATOM 919 CA ALA X 63 29.549 8.807 10.592 1.00 0.00 C ATOM 920 C ALA X 63 28.560 9.794 11.220 1.00 0.00 C ATOM 921 O ALA X 63 27.348 9.658 11.056 1.00 0.00 O ATOM 922 CB ALA X 63 28.980 8.300 9.275 1.00 0.00 C ATOM 0 H ALA X 63 28.966 7.126 11.700 1.00 0.00 H new ATOM 0 HA ALA X 63 30.497 9.315 10.412 1.00 0.00 H new ATOM 0 HB1 ALA X 63 28.802 9.143 8.607 1.00 0.00 H new ATOM 0 HB2 ALA X 63 29.689 7.614 8.812 1.00 0.00 H new ATOM 0 HB3 ALA X 63 28.040 7.780 9.461 1.00 0.00 H new