USER MOD reduce.3.24.130724 H: found=0, std=0, add=460, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 458 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 Set 1.1: A 50 ASN : amide:sc= -3.91 K(o=-3.9,f=-8!) USER MOD Set 1.2: A 52 THR OG1 : rot -9:sc= -0.04 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 43 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 51 ASN : amide:sc= -2.25 K(o=-2.2,f=-0.19) USER MOD Single : A 55 THR OG1 : rot 155:sc= 0.509 USER MOD Single : A 56 ASN : amide:sc= 0.483 K(o=0.48,f=-4.2!) USER MOD Single : A 58 HIS : no HD1:sc= -2.8 K(o=-2.8,f=-3.7!) USER MOD Single : A 68 GLN : amide:sc= 0 K(o=0,f=-0.69) USER MOD Single : A 71 THR OG1 : rot 43:sc= 0.182 USER MOD Single : A 72 THR OG1 : rot 43:sc= 0.414 USER MOD Single : A 75 SER OG : rot 180:sc= -0.598 USER MOD Single : A 78 MET CE :methyl -107:sc= -2.25 (180deg=-7.32!) USER MOD Single : A 79 LYS NZ :NH3+ 157:sc= -0.137 (180deg=-0.871) USER MOD Single : A 98 THR OG1 : rot 120:sc= -0.197 USER MOD Single : A 101 CYS SG : rot 180:sc= 0 USER MOD Single : A 104 THR OG1 : rot 180:sc= -0.872 USER MOD Single : A 105 ASN : amide:sc= -0.0648 K(o=-0.065,f=-5.2!) USER MOD Single : A 108 ASN : amide:sc= -1.73 K(o=-1.7,f=-2.9) USER MOD Single : A 109 GLN : amide:sc= -1.15 K(o=-1.2,f=0.28!) USER MOD Single : A 110 TYR OH : rot 180:sc= 0 USER MOD Single : A 112 GLN : amide:sc= 0 X(o=0,f=-0.15) USER MOD Single : A 114 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 84 N PRO A 34 86.388 18.578 -4.884 1.00 0.00 N ATOM 85 CA PRO A 34 85.541 17.501 -5.486 1.00 0.00 C ATOM 86 C PRO A 34 86.263 16.829 -6.664 1.00 0.00 C ATOM 87 O PRO A 34 86.730 17.498 -7.570 1.00 0.00 O ATOM 88 CB PRO A 34 84.306 18.269 -5.981 1.00 0.00 C ATOM 89 CG PRO A 34 84.304 19.510 -5.157 1.00 0.00 C ATOM 90 CD PRO A 34 85.746 19.896 -5.053 1.00 0.00 C ATOM 0 HA PRO A 34 85.304 16.701 -4.784 1.00 0.00 H new ATOM 0 HB2 PRO A 34 84.376 18.496 -7.045 1.00 0.00 H new ATOM 0 HB3 PRO A 34 83.392 17.692 -5.837 1.00 0.00 H new ATOM 0 HG2 PRO A 34 83.716 20.298 -5.628 1.00 0.00 H new ATOM 0 HG3 PRO A 34 83.869 19.332 -4.173 1.00 0.00 H new ATOM 0 HD2 PRO A 34 86.098 20.413 -5.945 1.00 0.00 H new ATOM 0 HD3 PRO A 34 85.935 20.556 -4.207 1.00 0.00 H new ATOM 98 N PHE A 35 86.358 15.519 -6.649 1.00 0.00 N ATOM 99 CA PHE A 35 86.733 14.761 -7.889 1.00 0.00 C ATOM 100 C PHE A 35 86.216 13.315 -7.808 1.00 0.00 C ATOM 101 O PHE A 35 86.950 12.367 -8.026 1.00 0.00 O ATOM 102 CB PHE A 35 88.267 14.810 -7.959 1.00 0.00 C ATOM 103 CG PHE A 35 88.969 14.253 -6.740 1.00 0.00 C ATOM 104 CD1 PHE A 35 89.228 15.103 -5.622 1.00 0.00 C ATOM 105 CD2 PHE A 35 89.374 12.882 -6.705 1.00 0.00 C ATOM 106 CE1 PHE A 35 89.893 14.584 -4.468 1.00 0.00 C ATOM 107 CE2 PHE A 35 90.039 12.363 -5.550 1.00 0.00 C ATOM 108 CZ PHE A 35 90.297 13.214 -4.431 1.00 0.00 C ATOM 0 H PHE A 35 86.191 14.939 -5.827 1.00 0.00 H new ATOM 0 HA PHE A 35 86.289 15.195 -8.785 1.00 0.00 H new ATOM 0 HB2 PHE A 35 88.596 14.255 -8.837 1.00 0.00 H new ATOM 0 HB3 PHE A 35 88.579 15.845 -8.101 1.00 0.00 H new ATOM 0 HD1 PHE A 35 88.921 16.138 -5.648 1.00 0.00 H new ATOM 0 HD2 PHE A 35 89.178 12.239 -7.550 1.00 0.00 H new ATOM 0 HE1 PHE A 35 90.090 15.228 -3.624 1.00 0.00 H new ATOM 0 HE2 PHE A 35 90.346 11.328 -5.523 1.00 0.00 H new ATOM 0 HZ PHE A 35 90.797 12.822 -3.558 1.00 0.00 H new ATOM 118 N LEU A 36 84.946 13.153 -7.505 1.00 0.00 N ATOM 119 CA LEU A 36 84.358 11.786 -7.354 1.00 0.00 C ATOM 120 C LEU A 36 82.839 11.839 -7.533 1.00 0.00 C ATOM 121 O LEU A 36 82.141 12.440 -6.738 1.00 0.00 O ATOM 122 CB LEU A 36 84.718 11.358 -5.930 1.00 0.00 C ATOM 123 CG LEU A 36 84.376 9.879 -5.734 1.00 0.00 C ATOM 124 CD1 LEU A 36 85.376 9.014 -6.504 1.00 0.00 C ATOM 125 CD2 LEU A 36 84.447 9.535 -4.245 1.00 0.00 C ATOM 0 H LEU A 36 84.289 13.919 -7.355 1.00 0.00 H new ATOM 0 HA LEU A 36 84.738 11.087 -8.099 1.00 0.00 H new ATOM 0 HB2 LEU A 36 85.780 11.523 -5.748 1.00 0.00 H new ATOM 0 HB3 LEU A 36 84.173 11.966 -5.208 1.00 0.00 H new ATOM 0 HG LEU A 36 83.370 9.687 -6.107 1.00 0.00 H new ATOM 0 HD11 LEU A 36 85.131 7.961 -6.363 1.00 0.00 H new ATOM 0 HD12 LEU A 36 85.328 9.259 -7.565 1.00 0.00 H new ATOM 0 HD13 LEU A 36 86.383 9.205 -6.133 1.00 0.00 H new ATOM 0 HD21 LEU A 36 84.204 8.482 -4.103 1.00 0.00 H new ATOM 0 HD22 LEU A 36 85.454 9.728 -3.875 1.00 0.00 H new ATOM 0 HD23 LEU A 36 83.734 10.149 -3.695 1.00 0.00 H new ATOM 137 N LYS A 37 82.335 11.214 -8.574 1.00 0.00 N ATOM 138 CA LYS A 37 80.857 11.163 -8.799 1.00 0.00 C ATOM 139 C LYS A 37 80.298 9.817 -8.330 1.00 0.00 C ATOM 140 O LYS A 37 80.834 8.775 -8.661 1.00 0.00 O ATOM 141 CB LYS A 37 80.685 11.312 -10.313 1.00 0.00 C ATOM 142 CG LYS A 37 79.221 11.614 -10.634 1.00 0.00 C ATOM 143 CD LYS A 37 78.979 11.441 -12.135 1.00 0.00 C ATOM 144 CE LYS A 37 79.624 12.602 -12.893 1.00 0.00 C ATOM 145 NZ LYS A 37 78.907 12.655 -14.197 1.00 0.00 N ATOM 0 H LYS A 37 82.891 10.734 -9.281 1.00 0.00 H new ATOM 0 HA LYS A 37 80.327 11.939 -8.247 1.00 0.00 H new ATOM 0 HB2 LYS A 37 81.323 12.114 -10.685 1.00 0.00 H new ATOM 0 HB3 LYS A 37 80.997 10.397 -10.817 1.00 0.00 H new ATOM 0 HG2 LYS A 37 78.569 10.946 -10.071 1.00 0.00 H new ATOM 0 HG3 LYS A 37 78.974 12.631 -10.330 1.00 0.00 H new ATOM 0 HD2 LYS A 37 79.398 10.494 -12.475 1.00 0.00 H new ATOM 0 HD3 LYS A 37 77.909 11.409 -12.340 1.00 0.00 H new ATOM 0 HE2 LYS A 37 79.518 13.539 -12.346 1.00 0.00 H new ATOM 0 HE3 LYS A 37 80.692 12.436 -13.036 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 79.294 13.428 -14.775 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 79.032 11.752 -14.699 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 77.894 12.821 -14.030 1.00 0.00 H new ATOM 159 N CYS A 38 79.231 9.843 -7.562 1.00 0.00 N ATOM 160 CA CYS A 38 78.625 8.572 -7.046 1.00 0.00 C ATOM 161 C CYS A 38 77.227 8.387 -7.642 1.00 0.00 C ATOM 162 O CYS A 38 76.480 9.341 -7.772 1.00 0.00 O ATOM 163 CB CYS A 38 78.516 8.740 -5.522 1.00 0.00 C ATOM 164 SG CYS A 38 80.149 8.997 -4.771 1.00 0.00 S ATOM 0 H CYS A 38 78.752 10.695 -7.270 1.00 0.00 H new ATOM 0 HA CYS A 38 79.227 7.704 -7.314 1.00 0.00 H new ATOM 0 HB2 CYS A 38 77.870 9.587 -5.292 1.00 0.00 H new ATOM 0 HB3 CYS A 38 78.049 7.856 -5.089 1.00 0.00 H new ATOM 169 N TYR A 39 76.877 7.172 -8.001 1.00 0.00 N ATOM 170 CA TYR A 39 75.499 6.892 -8.521 1.00 0.00 C ATOM 171 C TYR A 39 74.549 6.589 -7.358 1.00 0.00 C ATOM 172 O TYR A 39 74.936 5.962 -6.386 1.00 0.00 O ATOM 173 CB TYR A 39 75.655 5.676 -9.444 1.00 0.00 C ATOM 174 CG TYR A 39 74.362 5.216 -10.078 1.00 0.00 C ATOM 175 CD1 TYR A 39 73.939 5.771 -11.326 1.00 0.00 C ATOM 176 CD2 TYR A 39 73.554 4.238 -9.421 1.00 0.00 C ATOM 177 CE1 TYR A 39 72.710 5.344 -11.917 1.00 0.00 C ATOM 178 CE2 TYR A 39 72.323 3.813 -10.012 1.00 0.00 C ATOM 179 CZ TYR A 39 71.902 4.366 -11.260 1.00 0.00 C ATOM 180 OH TYR A 39 70.714 3.956 -11.831 1.00 0.00 O ATOM 0 H TYR A 39 77.491 6.359 -7.955 1.00 0.00 H new ATOM 0 HA TYR A 39 75.075 7.742 -9.055 1.00 0.00 H new ATOM 0 HB2 TYR A 39 76.368 5.920 -10.232 1.00 0.00 H new ATOM 0 HB3 TYR A 39 76.081 4.851 -8.873 1.00 0.00 H new ATOM 0 HD1 TYR A 39 74.548 6.512 -11.822 1.00 0.00 H new ATOM 0 HD2 TYR A 39 73.873 3.820 -8.478 1.00 0.00 H new ATOM 0 HE1 TYR A 39 72.392 5.761 -12.861 1.00 0.00 H new ATOM 0 HE2 TYR A 39 71.712 3.074 -9.515 1.00 0.00 H new ATOM 0 HH TYR A 39 70.289 3.286 -11.256 1.00 0.00 H new ATOM 190 N CYS A 40 73.314 7.029 -7.459 1.00 0.00 N ATOM 191 CA CYS A 40 72.338 6.858 -6.331 1.00 0.00 C ATOM 192 C CYS A 40 71.158 5.977 -6.767 1.00 0.00 C ATOM 193 O CYS A 40 70.639 6.128 -7.859 1.00 0.00 O ATOM 194 CB CYS A 40 71.873 8.282 -5.953 1.00 0.00 C ATOM 195 SG CYS A 40 71.067 9.128 -7.348 1.00 0.00 S ATOM 0 H CYS A 40 72.938 7.503 -8.280 1.00 0.00 H new ATOM 0 HA CYS A 40 72.792 6.358 -5.475 1.00 0.00 H new ATOM 0 HB2 CYS A 40 71.180 8.226 -5.113 1.00 0.00 H new ATOM 0 HB3 CYS A 40 72.730 8.867 -5.620 1.00 0.00 H new ATOM 200 N SER A 41 70.744 5.063 -5.916 1.00 0.00 N ATOM 201 CA SER A 41 69.584 4.177 -6.242 1.00 0.00 C ATOM 202 C SER A 41 68.500 4.310 -5.168 1.00 0.00 C ATOM 203 O SER A 41 68.739 4.032 -4.007 1.00 0.00 O ATOM 204 CB SER A 41 70.160 2.761 -6.248 1.00 0.00 C ATOM 205 OG SER A 41 69.155 1.846 -6.665 1.00 0.00 O ATOM 0 H SER A 41 71.166 4.895 -5.003 1.00 0.00 H new ATOM 0 HA SER A 41 69.121 4.434 -7.195 1.00 0.00 H new ATOM 0 HB2 SER A 41 71.017 2.708 -6.919 1.00 0.00 H new ATOM 0 HB3 SER A 41 70.517 2.497 -5.253 1.00 0.00 H new ATOM 0 HG SER A 41 69.522 0.937 -6.671 1.00 0.00 H new ATOM 211 N GLY A 42 67.317 4.734 -5.556 1.00 0.00 N ATOM 212 CA GLY A 42 66.195 4.886 -4.580 1.00 0.00 C ATOM 213 C GLY A 42 66.305 6.241 -3.875 1.00 0.00 C ATOM 214 O GLY A 42 65.423 7.074 -3.991 1.00 0.00 O ATOM 0 H GLY A 42 67.083 4.983 -6.517 1.00 0.00 H new ATOM 0 HA2 GLY A 42 65.238 4.810 -5.096 1.00 0.00 H new ATOM 0 HA3 GLY A 42 66.226 4.080 -3.847 1.00 0.00 H new ATOM 218 N HIS A 43 67.381 6.459 -3.153 1.00 0.00 N ATOM 219 CA HIS A 43 67.550 7.732 -2.386 1.00 0.00 C ATOM 220 C HIS A 43 68.587 8.633 -3.063 1.00 0.00 C ATOM 221 O HIS A 43 69.761 8.309 -3.105 1.00 0.00 O ATOM 222 CB HIS A 43 68.038 7.297 -1.004 1.00 0.00 C ATOM 223 CG HIS A 43 68.159 8.434 -0.026 1.00 0.00 C ATOM 224 ND1 HIS A 43 69.384 8.985 0.319 1.00 0.00 N ATOM 225 CD2 HIS A 43 67.220 9.132 0.692 1.00 0.00 C ATOM 226 CE1 HIS A 43 69.152 9.970 1.204 1.00 0.00 C ATOM 227 NE2 HIS A 43 67.848 10.103 1.467 1.00 0.00 N ATOM 0 H HIS A 43 68.155 5.801 -3.063 1.00 0.00 H new ATOM 0 HA HIS A 43 66.625 8.305 -2.333 1.00 0.00 H new ATOM 0 HB2 HIS A 43 67.350 6.554 -0.602 1.00 0.00 H new ATOM 0 HB3 HIS A 43 69.008 6.811 -1.106 1.00 0.00 H new ATOM 0 HD2 HIS A 43 66.155 8.955 0.660 1.00 0.00 H new ATOM 0 HE1 HIS A 43 69.925 10.580 1.648 1.00 0.00 H new ATOM 0 HE2 HIS A 43 67.408 10.772 2.099 1.00 0.00 H new ATOM 235 N CYS A 44 68.153 9.755 -3.591 1.00 0.00 N ATOM 236 CA CYS A 44 69.097 10.734 -4.212 1.00 0.00 C ATOM 237 C CYS A 44 68.692 12.164 -3.801 1.00 0.00 C ATOM 238 O CYS A 44 67.515 12.473 -3.822 1.00 0.00 O ATOM 239 CB CYS A 44 68.927 10.530 -5.726 1.00 0.00 C ATOM 240 SG CYS A 44 70.479 10.906 -6.585 1.00 0.00 S ATOM 0 H CYS A 44 67.172 10.035 -3.617 1.00 0.00 H new ATOM 0 HA CYS A 44 70.131 10.590 -3.900 1.00 0.00 H new ATOM 0 HB2 CYS A 44 68.629 9.502 -5.931 1.00 0.00 H new ATOM 0 HB3 CYS A 44 68.130 11.173 -6.100 1.00 0.00 H new ATOM 245 N PRO A 45 69.658 13.005 -3.441 1.00 0.00 N ATOM 246 CA PRO A 45 69.324 14.337 -2.846 1.00 0.00 C ATOM 247 C PRO A 45 68.503 15.192 -3.824 1.00 0.00 C ATOM 248 O PRO A 45 68.605 15.037 -5.028 1.00 0.00 O ATOM 249 CB PRO A 45 70.688 14.979 -2.564 1.00 0.00 C ATOM 250 CG PRO A 45 71.671 14.211 -3.387 1.00 0.00 C ATOM 251 CD PRO A 45 71.120 12.822 -3.544 1.00 0.00 C ATOM 0 HA PRO A 45 68.713 14.247 -1.948 1.00 0.00 H new ATOM 0 HB2 PRO A 45 70.688 16.034 -2.836 1.00 0.00 H new ATOM 0 HB3 PRO A 45 70.936 14.923 -1.504 1.00 0.00 H new ATOM 0 HG2 PRO A 45 71.812 14.683 -4.360 1.00 0.00 H new ATOM 0 HG3 PRO A 45 72.646 14.187 -2.900 1.00 0.00 H new ATOM 0 HD2 PRO A 45 71.401 12.387 -4.503 1.00 0.00 H new ATOM 0 HD3 PRO A 45 71.494 12.154 -2.769 1.00 0.00 H new ATOM 259 N ASP A 46 67.696 16.092 -3.304 1.00 0.00 N ATOM 260 CA ASP A 46 66.735 16.868 -4.168 1.00 0.00 C ATOM 261 C ASP A 46 67.478 17.690 -5.231 1.00 0.00 C ATOM 262 O ASP A 46 66.944 17.947 -6.296 1.00 0.00 O ATOM 263 CB ASP A 46 65.978 17.803 -3.217 1.00 0.00 C ATOM 264 CG ASP A 46 65.113 16.973 -2.266 1.00 0.00 C ATOM 265 OD1 ASP A 46 63.973 16.711 -2.610 1.00 0.00 O ATOM 266 OD2 ASP A 46 65.607 16.614 -1.210 1.00 0.00 O ATOM 0 H ASP A 46 67.660 16.325 -2.312 1.00 0.00 H new ATOM 0 HA ASP A 46 66.065 16.195 -4.703 1.00 0.00 H new ATOM 0 HB2 ASP A 46 66.683 18.409 -2.648 1.00 0.00 H new ATOM 0 HB3 ASP A 46 65.353 18.491 -3.787 1.00 0.00 H new ATOM 271 N ASP A 47 68.696 18.096 -4.946 1.00 0.00 N ATOM 272 CA ASP A 47 69.473 18.935 -5.918 1.00 0.00 C ATOM 273 C ASP A 47 70.346 18.070 -6.849 1.00 0.00 C ATOM 274 O ASP A 47 71.225 18.587 -7.516 1.00 0.00 O ATOM 275 CB ASP A 47 70.339 19.874 -5.053 1.00 0.00 C ATOM 276 CG ASP A 47 71.314 19.081 -4.170 1.00 0.00 C ATOM 277 OD1 ASP A 47 70.849 18.263 -3.394 1.00 0.00 O ATOM 278 OD2 ASP A 47 72.507 19.307 -4.289 1.00 0.00 O ATOM 0 H ASP A 47 69.187 17.881 -4.078 1.00 0.00 H new ATOM 0 HA ASP A 47 68.808 19.493 -6.577 1.00 0.00 H new ATOM 0 HB2 ASP A 47 70.898 20.552 -5.697 1.00 0.00 H new ATOM 0 HB3 ASP A 47 69.695 20.490 -4.425 1.00 0.00 H new ATOM 283 N ALA A 48 70.109 16.773 -6.901 1.00 0.00 N ATOM 284 CA ALA A 48 71.021 15.861 -7.664 1.00 0.00 C ATOM 285 C ALA A 48 70.782 16.006 -9.169 1.00 0.00 C ATOM 286 O ALA A 48 69.747 16.492 -9.592 1.00 0.00 O ATOM 287 CB ALA A 48 70.677 14.440 -7.204 1.00 0.00 C ATOM 0 H ALA A 48 69.322 16.311 -6.446 1.00 0.00 H new ATOM 0 HA ALA A 48 72.069 16.098 -7.480 1.00 0.00 H new ATOM 0 HB1 ALA A 48 71.312 13.725 -7.727 1.00 0.00 H new ATOM 0 HB2 ALA A 48 70.843 14.355 -6.130 1.00 0.00 H new ATOM 0 HB3 ALA A 48 69.631 14.228 -7.427 1.00 0.00 H new ATOM 293 N ILE A 49 71.735 15.588 -9.971 1.00 0.00 N ATOM 294 CA ILE A 49 71.610 15.720 -11.458 1.00 0.00 C ATOM 295 C ILE A 49 71.828 14.344 -12.097 1.00 0.00 C ATOM 296 O ILE A 49 72.675 13.592 -11.659 1.00 0.00 O ATOM 297 CB ILE A 49 72.703 16.722 -11.887 1.00 0.00 C ATOM 298 CG1 ILE A 49 72.484 18.078 -11.199 1.00 0.00 C ATOM 299 CG2 ILE A 49 72.654 16.937 -13.407 1.00 0.00 C ATOM 300 CD1 ILE A 49 73.778 18.891 -11.247 1.00 0.00 C ATOM 0 H ILE A 49 72.603 15.156 -9.654 1.00 0.00 H new ATOM 0 HA ILE A 49 70.628 16.074 -11.771 1.00 0.00 H new ATOM 0 HB ILE A 49 73.671 16.312 -11.598 1.00 0.00 H new ATOM 0 HG12 ILE A 49 71.681 18.624 -11.695 1.00 0.00 H new ATOM 0 HG13 ILE A 49 72.175 17.927 -10.165 1.00 0.00 H new ATOM 0 HG21 ILE A 49 73.429 17.646 -13.699 1.00 0.00 H new ATOM 0 HG22 ILE A 49 72.821 15.987 -13.914 1.00 0.00 H new ATOM 0 HG23 ILE A 49 71.677 17.331 -13.687 1.00 0.00 H new ATOM 0 HD11 ILE A 49 73.622 19.853 -10.759 1.00 0.00 H new ATOM 0 HD12 ILE A 49 74.569 18.347 -10.731 1.00 0.00 H new ATOM 0 HD13 ILE A 49 74.067 19.054 -12.285 1.00 0.00 H new ATOM 312 N ASN A 50 71.058 14.021 -13.122 1.00 0.00 N ATOM 313 CA ASN A 50 71.111 12.674 -13.807 1.00 0.00 C ATOM 314 C ASN A 50 71.313 11.498 -12.825 1.00 0.00 C ATOM 315 O ASN A 50 72.081 10.589 -13.079 1.00 0.00 O ATOM 316 CB ASN A 50 72.250 12.768 -14.845 1.00 0.00 C ATOM 317 CG ASN A 50 73.622 12.909 -14.176 1.00 0.00 C ATOM 318 OD1 ASN A 50 74.026 13.994 -13.809 1.00 0.00 O ATOM 319 ND2 ASN A 50 74.362 11.846 -14.010 1.00 0.00 N ATOM 0 H ASN A 50 70.371 14.658 -13.526 1.00 0.00 H new ATOM 0 HA ASN A 50 70.156 12.455 -14.284 1.00 0.00 H new ATOM 0 HB2 ASN A 50 72.242 11.878 -15.474 1.00 0.00 H new ATOM 0 HB3 ASN A 50 72.075 13.622 -15.499 1.00 0.00 H new ATOM 0 HD21 ASN A 50 75.280 11.927 -13.572 1.00 0.00 H new ATOM 0 HD22 ASN A 50 74.022 10.935 -14.318 1.00 0.00 H new ATOM 326 N ASN A 51 70.614 11.526 -11.704 1.00 0.00 N ATOM 327 CA ASN A 51 70.721 10.443 -10.660 1.00 0.00 C ATOM 328 C ASN A 51 72.178 10.246 -10.202 1.00 0.00 C ATOM 329 O ASN A 51 72.632 9.128 -10.020 1.00 0.00 O ATOM 330 CB ASN A 51 70.169 9.167 -11.317 1.00 0.00 C ATOM 331 CG ASN A 51 70.007 8.074 -10.259 1.00 0.00 C ATOM 332 OD1 ASN A 51 70.806 7.162 -10.184 1.00 0.00 O ATOM 333 ND2 ASN A 51 68.996 8.125 -9.435 1.00 0.00 N ATOM 0 H ASN A 51 69.960 12.271 -11.465 1.00 0.00 H new ATOM 0 HA ASN A 51 70.158 10.704 -9.764 1.00 0.00 H new ATOM 0 HB2 ASN A 51 69.209 9.375 -11.789 1.00 0.00 H new ATOM 0 HB3 ASN A 51 70.844 8.829 -12.103 1.00 0.00 H new ATOM 0 HD21 ASN A 51 68.877 7.399 -8.728 1.00 0.00 H new ATOM 0 HD22 ASN A 51 68.325 8.891 -9.498 1.00 0.00 H new ATOM 340 N THR A 52 72.904 11.328 -10.017 1.00 0.00 N ATOM 341 CA THR A 52 74.291 11.237 -9.459 1.00 0.00 C ATOM 342 C THR A 52 74.586 12.432 -8.548 1.00 0.00 C ATOM 343 O THR A 52 73.887 13.430 -8.581 1.00 0.00 O ATOM 344 CB THR A 52 75.218 11.259 -10.677 1.00 0.00 C ATOM 345 OG1 THR A 52 74.920 12.395 -11.475 1.00 0.00 O ATOM 346 CG2 THR A 52 75.020 9.985 -11.501 1.00 0.00 C ATOM 0 H THR A 52 72.591 12.275 -10.231 1.00 0.00 H new ATOM 0 HA THR A 52 74.425 10.338 -8.857 1.00 0.00 H new ATOM 0 HB THR A 52 76.254 11.310 -10.343 1.00 0.00 H new ATOM 0 HG1 THR A 52 74.105 12.824 -11.141 1.00 0.00 H new ATOM 0 HG21 THR A 52 75.682 10.005 -12.367 1.00 0.00 H new ATOM 0 HG22 THR A 52 75.252 9.115 -10.887 1.00 0.00 H new ATOM 0 HG23 THR A 52 73.985 9.926 -11.837 1.00 0.00 H new ATOM 354 N CYS A 53 75.622 12.327 -7.742 1.00 0.00 N ATOM 355 CA CYS A 53 76.018 13.457 -6.841 1.00 0.00 C ATOM 356 C CYS A 53 77.546 13.587 -6.779 1.00 0.00 C ATOM 357 O CYS A 53 78.266 12.689 -7.175 1.00 0.00 O ATOM 358 CB CYS A 53 75.422 13.135 -5.454 1.00 0.00 C ATOM 359 SG CYS A 53 76.026 11.545 -4.810 1.00 0.00 S ATOM 0 H CYS A 53 76.213 11.499 -7.672 1.00 0.00 H new ATOM 0 HA CYS A 53 75.642 14.412 -7.208 1.00 0.00 H new ATOM 0 HB2 CYS A 53 75.678 13.931 -4.755 1.00 0.00 H new ATOM 0 HB3 CYS A 53 74.334 13.109 -5.523 1.00 0.00 H new ATOM 364 N ILE A 54 78.028 14.703 -6.282 1.00 0.00 N ATOM 365 CA ILE A 54 79.502 14.977 -6.271 1.00 0.00 C ATOM 366 C ILE A 54 80.001 14.988 -4.819 1.00 0.00 C ATOM 367 O ILE A 54 79.393 15.602 -3.959 1.00 0.00 O ATOM 368 CB ILE A 54 79.662 16.365 -6.932 1.00 0.00 C ATOM 369 CG1 ILE A 54 79.120 16.336 -8.368 1.00 0.00 C ATOM 370 CG2 ILE A 54 81.143 16.764 -6.983 1.00 0.00 C ATOM 371 CD1 ILE A 54 78.953 17.768 -8.883 1.00 0.00 C ATOM 0 H ILE A 54 77.455 15.444 -5.879 1.00 0.00 H new ATOM 0 HA ILE A 54 80.081 14.223 -6.804 1.00 0.00 H new ATOM 0 HB ILE A 54 79.103 17.087 -6.337 1.00 0.00 H new ATOM 0 HG12 ILE A 54 79.803 15.784 -9.014 1.00 0.00 H new ATOM 0 HG13 ILE A 54 78.163 15.815 -8.396 1.00 0.00 H new ATOM 0 HG21 ILE A 54 81.240 17.744 -7.451 1.00 0.00 H new ATOM 0 HG22 ILE A 54 81.544 16.804 -5.970 1.00 0.00 H new ATOM 0 HG23 ILE A 54 81.698 16.028 -7.564 1.00 0.00 H new ATOM 0 HD11 ILE A 54 78.568 17.745 -9.903 1.00 0.00 H new ATOM 0 HD12 ILE A 54 78.253 18.306 -8.243 1.00 0.00 H new ATOM 0 HD13 ILE A 54 79.918 18.274 -8.871 1.00 0.00 H new ATOM 383 N THR A 55 81.100 14.316 -4.552 1.00 0.00 N ATOM 384 CA THR A 55 81.641 14.254 -3.156 1.00 0.00 C ATOM 385 C THR A 55 83.175 14.331 -3.154 1.00 0.00 C ATOM 386 O THR A 55 83.821 13.952 -4.115 1.00 0.00 O ATOM 387 CB THR A 55 81.151 12.911 -2.581 1.00 0.00 C ATOM 388 OG1 THR A 55 81.624 12.774 -1.250 1.00 0.00 O ATOM 389 CG2 THR A 55 81.655 11.725 -3.422 1.00 0.00 C ATOM 0 H THR A 55 81.647 13.806 -5.246 1.00 0.00 H new ATOM 0 HA THR A 55 81.296 15.095 -2.555 1.00 0.00 H new ATOM 0 HB THR A 55 80.061 12.906 -2.601 1.00 0.00 H new ATOM 0 HG1 THR A 55 81.031 12.173 -0.752 1.00 0.00 H new ATOM 0 HG21 THR A 55 81.292 10.792 -2.990 1.00 0.00 H new ATOM 0 HG22 THR A 55 81.286 11.820 -4.443 1.00 0.00 H new ATOM 0 HG23 THR A 55 82.745 11.721 -3.429 1.00 0.00 H new ATOM 397 N ASN A 56 83.745 14.824 -2.079 1.00 0.00 N ATOM 398 CA ASN A 56 85.223 14.680 -1.855 1.00 0.00 C ATOM 399 C ASN A 56 85.499 13.700 -0.705 1.00 0.00 C ATOM 400 O ASN A 56 86.477 13.838 0.007 1.00 0.00 O ATOM 401 CB ASN A 56 85.750 16.090 -1.519 1.00 0.00 C ATOM 402 CG ASN A 56 85.026 16.678 -0.298 1.00 0.00 C ATOM 403 OD1 ASN A 56 83.821 16.826 -0.305 1.00 0.00 O ATOM 404 ND2 ASN A 56 85.719 17.021 0.753 1.00 0.00 N ATOM 0 H ASN A 56 83.248 15.323 -1.342 1.00 0.00 H new ATOM 0 HA ASN A 56 85.722 14.279 -2.737 1.00 0.00 H new ATOM 0 HB2 ASN A 56 86.821 16.043 -1.322 1.00 0.00 H new ATOM 0 HB3 ASN A 56 85.612 16.747 -2.378 1.00 0.00 H new ATOM 0 HD21 ASN A 56 85.248 17.413 1.568 1.00 0.00 H new ATOM 0 HD22 ASN A 56 86.731 16.897 0.759 1.00 0.00 H new ATOM 411 N GLY A 57 84.639 12.718 -0.528 1.00 0.00 N ATOM 412 CA GLY A 57 84.872 11.662 0.507 1.00 0.00 C ATOM 413 C GLY A 57 84.861 10.288 -0.167 1.00 0.00 C ATOM 414 O GLY A 57 85.875 9.831 -0.666 1.00 0.00 O ATOM 0 H GLY A 57 83.778 12.606 -1.064 1.00 0.00 H new ATOM 0 HA2 GLY A 57 85.827 11.828 1.005 1.00 0.00 H new ATOM 0 HA3 GLY A 57 84.099 11.711 1.274 1.00 0.00 H new ATOM 418 N HIS A 58 83.721 9.633 -0.179 1.00 0.00 N ATOM 419 CA HIS A 58 83.595 8.314 -0.879 1.00 0.00 C ATOM 420 C HIS A 58 82.164 8.142 -1.391 1.00 0.00 C ATOM 421 O HIS A 58 81.294 8.937 -1.087 1.00 0.00 O ATOM 422 CB HIS A 58 83.907 7.237 0.170 1.00 0.00 C ATOM 423 CG HIS A 58 85.211 7.430 0.903 1.00 0.00 C ATOM 424 ND1 HIS A 58 85.344 8.334 1.946 1.00 0.00 N ATOM 425 CD2 HIS A 58 86.442 6.841 0.760 1.00 0.00 C ATOM 426 CE1 HIS A 58 86.614 8.264 2.384 1.00 0.00 C ATOM 427 NE2 HIS A 58 87.327 7.370 1.696 1.00 0.00 N ATOM 0 H HIS A 58 82.866 9.960 0.271 1.00 0.00 H new ATOM 0 HA HIS A 58 84.272 8.245 -1.731 1.00 0.00 H new ATOM 0 HB2 HIS A 58 83.097 7.213 0.898 1.00 0.00 H new ATOM 0 HB3 HIS A 58 83.923 6.264 -0.321 1.00 0.00 H new ATOM 0 HD2 HIS A 58 86.687 6.082 0.032 1.00 0.00 H new ATOM 0 HE1 HIS A 58 87.009 8.859 3.194 1.00 0.00 H new ATOM 0 HE2 HIS A 58 88.309 7.127 1.827 1.00 0.00 H new ATOM 435 N CYS A 59 81.924 7.111 -2.167 1.00 0.00 N ATOM 436 CA CYS A 59 80.517 6.707 -2.486 1.00 0.00 C ATOM 437 C CYS A 59 80.077 5.647 -1.477 1.00 0.00 C ATOM 438 O CYS A 59 80.853 4.770 -1.135 1.00 0.00 O ATOM 439 CB CYS A 59 80.540 6.102 -3.899 1.00 0.00 C ATOM 440 SG CYS A 59 81.161 7.291 -5.124 1.00 0.00 S ATOM 0 H CYS A 59 82.645 6.530 -2.595 1.00 0.00 H new ATOM 0 HA CYS A 59 79.829 7.551 -2.439 1.00 0.00 H new ATOM 0 HB2 CYS A 59 81.168 5.211 -3.904 1.00 0.00 H new ATOM 0 HB3 CYS A 59 79.535 5.784 -4.176 1.00 0.00 H new ATOM 445 N PHE A 60 78.851 5.714 -1.001 1.00 0.00 N ATOM 446 CA PHE A 60 78.390 4.747 0.048 1.00 0.00 C ATOM 447 C PHE A 60 77.043 4.121 -0.348 1.00 0.00 C ATOM 448 O PHE A 60 76.269 4.712 -1.079 1.00 0.00 O ATOM 449 CB PHE A 60 78.304 5.563 1.357 1.00 0.00 C ATOM 450 CG PHE A 60 77.063 6.423 1.526 1.00 0.00 C ATOM 451 CD1 PHE A 60 75.902 5.873 2.156 1.00 0.00 C ATOM 452 CD2 PHE A 60 77.048 7.774 1.060 1.00 0.00 C ATOM 453 CE1 PHE A 60 74.730 6.673 2.319 1.00 0.00 C ATOM 454 CE2 PHE A 60 75.875 8.574 1.226 1.00 0.00 C ATOM 455 CZ PHE A 60 74.717 8.024 1.855 1.00 0.00 C ATOM 0 H PHE A 60 78.152 6.397 -1.295 1.00 0.00 H new ATOM 0 HA PHE A 60 79.075 3.907 0.169 1.00 0.00 H new ATOM 0 HB2 PHE A 60 78.359 4.871 2.197 1.00 0.00 H new ATOM 0 HB3 PHE A 60 79.180 6.209 1.417 1.00 0.00 H new ATOM 0 HD1 PHE A 60 75.912 4.852 2.509 1.00 0.00 H new ATOM 0 HD2 PHE A 60 77.923 8.190 0.583 1.00 0.00 H new ATOM 0 HE1 PHE A 60 73.854 6.256 2.793 1.00 0.00 H new ATOM 0 HE2 PHE A 60 75.865 9.595 0.875 1.00 0.00 H new ATOM 0 HZ PHE A 60 73.831 8.629 1.980 1.00 0.00 H new ATOM 465 N ALA A 61 76.777 2.934 0.144 1.00 0.00 N ATOM 466 CA ALA A 61 75.478 2.252 -0.136 1.00 0.00 C ATOM 467 C ALA A 61 75.130 1.322 1.028 1.00 0.00 C ATOM 468 O ALA A 61 76.003 0.690 1.597 1.00 0.00 O ATOM 469 CB ALA A 61 75.715 1.449 -1.415 1.00 0.00 C ATOM 0 H ALA A 61 77.416 2.403 0.736 1.00 0.00 H new ATOM 0 HA ALA A 61 74.652 2.953 -0.252 1.00 0.00 H new ATOM 0 HB1 ALA A 61 74.802 0.918 -1.686 1.00 0.00 H new ATOM 0 HB2 ALA A 61 75.995 2.125 -2.223 1.00 0.00 H new ATOM 0 HB3 ALA A 61 76.517 0.730 -1.250 1.00 0.00 H new ATOM 475 N ILE A 62 73.868 1.240 1.378 1.00 0.00 N ATOM 476 CA ILE A 62 73.460 0.473 2.595 1.00 0.00 C ATOM 477 C ILE A 62 72.130 -0.261 2.344 1.00 0.00 C ATOM 478 O ILE A 62 71.294 0.200 1.585 1.00 0.00 O ATOM 479 CB ILE A 62 73.344 1.528 3.716 1.00 0.00 C ATOM 480 CG1 ILE A 62 73.006 0.841 5.044 1.00 0.00 C ATOM 481 CG2 ILE A 62 72.259 2.565 3.391 1.00 0.00 C ATOM 482 CD1 ILE A 62 73.262 1.808 6.200 1.00 0.00 C ATOM 0 H ILE A 62 73.099 1.675 0.868 1.00 0.00 H new ATOM 0 HA ILE A 62 74.177 -0.302 2.865 1.00 0.00 H new ATOM 0 HB ILE A 62 74.302 2.041 3.796 1.00 0.00 H new ATOM 0 HG12 ILE A 62 71.963 0.524 5.046 1.00 0.00 H new ATOM 0 HG13 ILE A 62 73.613 -0.056 5.166 1.00 0.00 H new ATOM 0 HG21 ILE A 62 72.200 3.295 4.198 1.00 0.00 H new ATOM 0 HG22 ILE A 62 72.509 3.073 2.460 1.00 0.00 H new ATOM 0 HG23 ILE A 62 71.297 2.064 3.284 1.00 0.00 H new ATOM 0 HD11 ILE A 62 73.021 1.319 7.144 1.00 0.00 H new ATOM 0 HD12 ILE A 62 74.311 2.104 6.202 1.00 0.00 H new ATOM 0 HD13 ILE A 62 72.636 2.692 6.080 1.00 0.00 H new ATOM 494 N ILE A 63 71.946 -1.395 2.981 1.00 0.00 N ATOM 495 CA ILE A 63 70.687 -2.188 2.819 1.00 0.00 C ATOM 496 C ILE A 63 70.262 -2.758 4.183 1.00 0.00 C ATOM 497 O ILE A 63 71.098 -3.115 4.993 1.00 0.00 O ATOM 498 CB ILE A 63 71.027 -3.298 1.801 1.00 0.00 C ATOM 499 CG1 ILE A 63 69.789 -4.163 1.538 1.00 0.00 C ATOM 500 CG2 ILE A 63 72.161 -4.194 2.317 1.00 0.00 C ATOM 501 CD1 ILE A 63 70.005 -4.996 0.273 1.00 0.00 C ATOM 0 H ILE A 63 72.628 -1.810 3.616 1.00 0.00 H new ATOM 0 HA ILE A 63 69.849 -1.590 2.461 1.00 0.00 H new ATOM 0 HB ILE A 63 71.351 -2.817 0.878 1.00 0.00 H new ATOM 0 HG12 ILE A 63 69.603 -4.818 2.389 1.00 0.00 H new ATOM 0 HG13 ILE A 63 68.909 -3.531 1.423 1.00 0.00 H new ATOM 0 HG21 ILE A 63 72.379 -4.966 1.579 1.00 0.00 H new ATOM 0 HG22 ILE A 63 73.053 -3.591 2.485 1.00 0.00 H new ATOM 0 HG23 ILE A 63 71.858 -4.662 3.253 1.00 0.00 H new ATOM 0 HD11 ILE A 63 69.124 -5.611 0.087 1.00 0.00 H new ATOM 0 HD12 ILE A 63 70.170 -4.332 -0.576 1.00 0.00 H new ATOM 0 HD13 ILE A 63 70.875 -5.639 0.405 1.00 0.00 H new ATOM 513 N GLU A 64 68.975 -2.851 4.425 1.00 0.00 N ATOM 514 CA GLU A 64 68.470 -3.139 5.804 1.00 0.00 C ATOM 515 C GLU A 64 67.197 -3.985 5.725 1.00 0.00 C ATOM 516 O GLU A 64 66.379 -3.792 4.842 1.00 0.00 O ATOM 517 CB GLU A 64 68.162 -1.772 6.425 1.00 0.00 C ATOM 518 CG GLU A 64 69.452 -0.959 6.577 1.00 0.00 C ATOM 519 CD GLU A 64 69.168 0.305 7.393 1.00 0.00 C ATOM 520 OE1 GLU A 64 68.162 0.944 7.132 1.00 0.00 O ATOM 521 OE2 GLU A 64 69.964 0.613 8.265 1.00 0.00 O ATOM 0 H GLU A 64 68.248 -2.738 3.719 1.00 0.00 H new ATOM 0 HA GLU A 64 69.196 -3.694 6.397 1.00 0.00 H new ATOM 0 HB2 GLU A 64 67.454 -1.231 5.798 1.00 0.00 H new ATOM 0 HB3 GLU A 64 67.690 -1.904 7.398 1.00 0.00 H new ATOM 0 HG2 GLU A 64 70.216 -1.559 7.071 1.00 0.00 H new ATOM 0 HG3 GLU A 64 69.843 -0.691 5.595 1.00 0.00 H new ATOM 528 N GLU A 65 67.031 -4.912 6.644 1.00 0.00 N ATOM 529 CA GLU A 65 65.853 -5.832 6.603 1.00 0.00 C ATOM 530 C GLU A 65 64.793 -5.379 7.613 1.00 0.00 C ATOM 531 O GLU A 65 65.031 -5.376 8.808 1.00 0.00 O ATOM 532 CB GLU A 65 66.431 -7.201 6.986 1.00 0.00 C ATOM 533 CG GLU A 65 65.356 -8.293 6.862 1.00 0.00 C ATOM 534 CD GLU A 65 64.598 -8.455 8.187 1.00 0.00 C ATOM 535 OE1 GLU A 65 65.212 -8.295 9.233 1.00 0.00 O ATOM 536 OE2 GLU A 65 63.417 -8.750 8.135 1.00 0.00 O ATOM 0 H GLU A 65 67.668 -5.068 7.425 1.00 0.00 H new ATOM 0 HA GLU A 65 65.362 -5.851 5.630 1.00 0.00 H new ATOM 0 HB2 GLU A 65 67.276 -7.439 6.340 1.00 0.00 H new ATOM 0 HB3 GLU A 65 66.810 -7.170 8.008 1.00 0.00 H new ATOM 0 HG2 GLU A 65 64.658 -8.035 6.066 1.00 0.00 H new ATOM 0 HG3 GLU A 65 65.821 -9.239 6.584 1.00 0.00 H new ATOM 543 N ASP A 66 63.631 -5.000 7.130 1.00 0.00 N ATOM 544 CA ASP A 66 62.562 -4.450 8.030 1.00 0.00 C ATOM 545 C ASP A 66 61.704 -5.586 8.606 1.00 0.00 C ATOM 546 O ASP A 66 61.872 -6.735 8.246 1.00 0.00 O ATOM 547 CB ASP A 66 61.720 -3.496 7.161 1.00 0.00 C ATOM 548 CG ASP A 66 61.083 -4.233 5.973 1.00 0.00 C ATOM 549 OD1 ASP A 66 60.300 -5.137 6.212 1.00 0.00 O ATOM 550 OD2 ASP A 66 61.392 -3.878 4.847 1.00 0.00 O ATOM 0 H ASP A 66 63.375 -5.048 6.144 1.00 0.00 H new ATOM 0 HA ASP A 66 62.988 -3.923 8.884 1.00 0.00 H new ATOM 0 HB2 ASP A 66 60.939 -3.041 7.770 1.00 0.00 H new ATOM 0 HB3 ASP A 66 62.350 -2.686 6.793 1.00 0.00 H new ATOM 555 N ASP A 67 60.787 -5.260 9.490 1.00 0.00 N ATOM 556 CA ASP A 67 60.016 -6.319 10.234 1.00 0.00 C ATOM 557 C ASP A 67 59.209 -7.226 9.284 1.00 0.00 C ATOM 558 O ASP A 67 58.790 -8.301 9.676 1.00 0.00 O ATOM 559 CB ASP A 67 59.078 -5.571 11.202 1.00 0.00 C ATOM 560 CG ASP A 67 58.138 -4.627 10.437 1.00 0.00 C ATOM 561 OD1 ASP A 67 57.064 -5.068 10.062 1.00 0.00 O ATOM 562 OD2 ASP A 67 58.512 -3.482 10.241 1.00 0.00 O ATOM 0 H ASP A 67 60.536 -4.301 9.731 1.00 0.00 H new ATOM 0 HA ASP A 67 60.700 -6.980 10.766 1.00 0.00 H new ATOM 0 HB2 ASP A 67 58.491 -6.290 11.774 1.00 0.00 H new ATOM 0 HB3 ASP A 67 59.669 -5.000 11.918 1.00 0.00 H new ATOM 567 N GLN A 68 58.992 -6.806 8.055 1.00 0.00 N ATOM 568 CA GLN A 68 58.253 -7.665 7.070 1.00 0.00 C ATOM 569 C GLN A 68 59.212 -8.532 6.234 1.00 0.00 C ATOM 570 O GLN A 68 58.774 -9.437 5.547 1.00 0.00 O ATOM 571 CB GLN A 68 57.498 -6.686 6.169 1.00 0.00 C ATOM 572 CG GLN A 68 56.371 -6.022 6.966 1.00 0.00 C ATOM 573 CD GLN A 68 55.642 -5.012 6.077 1.00 0.00 C ATOM 574 OE1 GLN A 68 56.257 -4.323 5.286 1.00 0.00 O ATOM 575 NE2 GLN A 68 54.346 -4.893 6.173 1.00 0.00 N ATOM 0 H GLN A 68 59.296 -5.903 7.692 1.00 0.00 H new ATOM 0 HA GLN A 68 57.587 -8.361 7.580 1.00 0.00 H new ATOM 0 HB2 GLN A 68 58.181 -5.928 5.785 1.00 0.00 H new ATOM 0 HB3 GLN A 68 57.087 -7.212 5.307 1.00 0.00 H new ATOM 0 HG2 GLN A 68 55.672 -6.777 7.325 1.00 0.00 H new ATOM 0 HG3 GLN A 68 56.779 -5.521 7.844 1.00 0.00 H new ATOM 0 HE21 GLN A 68 53.829 -5.470 6.836 1.00 0.00 H new ATOM 0 HE22 GLN A 68 53.850 -4.223 5.585 1.00 0.00 H new ATOM 584 N GLY A 69 60.503 -8.267 6.283 1.00 0.00 N ATOM 585 CA GLY A 69 61.494 -9.117 5.549 1.00 0.00 C ATOM 586 C GLY A 69 61.751 -8.570 4.136 1.00 0.00 C ATOM 587 O GLY A 69 62.203 -9.301 3.272 1.00 0.00 O ATOM 0 H GLY A 69 60.911 -7.491 6.805 1.00 0.00 H new ATOM 0 HA2 GLY A 69 62.431 -9.152 6.105 1.00 0.00 H new ATOM 0 HA3 GLY A 69 61.124 -10.140 5.485 1.00 0.00 H new ATOM 591 N GLU A 70 61.468 -7.305 3.892 1.00 0.00 N ATOM 592 CA GLU A 70 61.901 -6.657 2.614 1.00 0.00 C ATOM 593 C GLU A 70 63.198 -5.876 2.842 1.00 0.00 C ATOM 594 O GLU A 70 63.382 -5.272 3.884 1.00 0.00 O ATOM 595 CB GLU A 70 60.762 -5.707 2.240 1.00 0.00 C ATOM 596 CG GLU A 70 59.519 -6.520 1.867 1.00 0.00 C ATOM 597 CD GLU A 70 58.402 -5.574 1.420 1.00 0.00 C ATOM 598 OE1 GLU A 70 58.689 -4.666 0.655 1.00 0.00 O ATOM 599 OE2 GLU A 70 57.278 -5.772 1.850 1.00 0.00 O ATOM 0 H GLU A 70 60.954 -6.696 4.529 1.00 0.00 H new ATOM 0 HA GLU A 70 62.095 -7.384 1.825 1.00 0.00 H new ATOM 0 HB2 GLU A 70 60.538 -5.044 3.076 1.00 0.00 H new ATOM 0 HB3 GLU A 70 61.061 -5.076 1.403 1.00 0.00 H new ATOM 0 HG2 GLU A 70 59.757 -7.221 1.067 1.00 0.00 H new ATOM 0 HG3 GLU A 70 59.189 -7.111 2.721 1.00 0.00 H new ATOM 606 N THR A 71 64.090 -5.893 1.876 1.00 0.00 N ATOM 607 CA THR A 71 65.367 -5.122 1.999 1.00 0.00 C ATOM 608 C THR A 71 65.226 -3.751 1.330 1.00 0.00 C ATOM 609 O THR A 71 64.835 -3.657 0.180 1.00 0.00 O ATOM 610 CB THR A 71 66.422 -5.961 1.271 1.00 0.00 C ATOM 611 OG1 THR A 71 65.904 -6.415 0.028 1.00 0.00 O ATOM 612 CG2 THR A 71 66.804 -7.162 2.138 1.00 0.00 C ATOM 0 H THR A 71 63.985 -6.412 1.004 1.00 0.00 H new ATOM 0 HA THR A 71 65.636 -4.946 3.041 1.00 0.00 H new ATOM 0 HB THR A 71 67.305 -5.349 1.087 1.00 0.00 H new ATOM 0 HG1 THR A 71 65.423 -5.684 -0.413 1.00 0.00 H new ATOM 0 HG21 THR A 71 67.555 -7.760 1.621 1.00 0.00 H new ATOM 0 HG22 THR A 71 67.210 -6.811 3.087 1.00 0.00 H new ATOM 0 HG23 THR A 71 65.920 -7.772 2.325 1.00 0.00 H new ATOM 620 N THR A 72 65.543 -2.699 2.051 1.00 0.00 N ATOM 621 CA THR A 72 65.504 -1.325 1.463 1.00 0.00 C ATOM 622 C THR A 72 66.907 -0.893 1.025 1.00 0.00 C ATOM 623 O THR A 72 67.784 -0.698 1.850 1.00 0.00 O ATOM 624 CB THR A 72 64.992 -0.420 2.586 1.00 0.00 C ATOM 625 OG1 THR A 72 65.703 -0.700 3.785 1.00 0.00 O ATOM 626 CG2 THR A 72 63.500 -0.675 2.802 1.00 0.00 C ATOM 0 H THR A 72 65.829 -2.737 3.029 1.00 0.00 H new ATOM 0 HA THR A 72 64.867 -1.277 0.580 1.00 0.00 H new ATOM 0 HB THR A 72 65.146 0.624 2.312 1.00 0.00 H new ATOM 0 HG1 THR A 72 66.656 -0.804 3.583 1.00 0.00 H new ATOM 0 HG21 THR A 72 63.133 -0.032 3.602 1.00 0.00 H new ATOM 0 HG22 THR A 72 62.957 -0.457 1.882 1.00 0.00 H new ATOM 0 HG23 THR A 72 63.345 -1.719 3.076 1.00 0.00 H new ATOM 634 N LEU A 73 67.114 -0.748 -0.264 1.00 0.00 N ATOM 635 CA LEU A 73 68.461 -0.360 -0.789 1.00 0.00 C ATOM 636 C LEU A 73 68.511 1.143 -1.075 1.00 0.00 C ATOM 637 O LEU A 73 67.641 1.681 -1.738 1.00 0.00 O ATOM 638 CB LEU A 73 68.624 -1.154 -2.089 1.00 0.00 C ATOM 639 CG LEU A 73 68.912 -2.621 -1.762 1.00 0.00 C ATOM 640 CD1 LEU A 73 67.598 -3.354 -1.485 1.00 0.00 C ATOM 641 CD2 LEU A 73 69.620 -3.280 -2.948 1.00 0.00 C ATOM 0 H LEU A 73 66.400 -0.883 -0.980 1.00 0.00 H new ATOM 0 HA LEU A 73 69.256 -0.573 -0.074 1.00 0.00 H new ATOM 0 HB2 LEU A 73 67.718 -1.076 -2.691 1.00 0.00 H new ATOM 0 HB3 LEU A 73 69.438 -0.737 -2.682 1.00 0.00 H new ATOM 0 HG LEU A 73 69.550 -2.674 -0.880 1.00 0.00 H new ATOM 0 HD11 LEU A 73 67.806 -4.398 -1.252 1.00 0.00 H new ATOM 0 HD12 LEU A 73 67.092 -2.888 -0.639 1.00 0.00 H new ATOM 0 HD13 LEU A 73 66.958 -3.299 -2.366 1.00 0.00 H new ATOM 0 HD21 LEU A 73 69.825 -4.325 -2.715 1.00 0.00 H new ATOM 0 HD22 LEU A 73 68.982 -3.224 -3.830 1.00 0.00 H new ATOM 0 HD23 LEU A 73 70.558 -2.762 -3.145 1.00 0.00 H new ATOM 653 N ALA A 74 69.524 1.816 -0.576 1.00 0.00 N ATOM 654 CA ALA A 74 69.707 3.270 -0.878 1.00 0.00 C ATOM 655 C ALA A 74 71.197 3.629 -0.868 1.00 0.00 C ATOM 656 O ALA A 74 71.965 3.069 -0.110 1.00 0.00 O ATOM 657 CB ALA A 74 68.973 4.003 0.246 1.00 0.00 C ATOM 0 H ALA A 74 70.237 1.414 0.033 1.00 0.00 H new ATOM 0 HA ALA A 74 69.321 3.539 -1.861 1.00 0.00 H new ATOM 0 HB1 ALA A 74 69.061 5.079 0.096 1.00 0.00 H new ATOM 0 HB2 ALA A 74 67.920 3.720 0.238 1.00 0.00 H new ATOM 0 HB3 ALA A 74 69.414 3.733 1.205 1.00 0.00 H new ATOM 663 N SER A 75 71.596 4.557 -1.710 1.00 0.00 N ATOM 664 CA SER A 75 73.026 4.995 -1.752 1.00 0.00 C ATOM 665 C SER A 75 73.103 6.499 -2.030 1.00 0.00 C ATOM 666 O SER A 75 72.121 7.111 -2.410 1.00 0.00 O ATOM 667 CB SER A 75 73.660 4.196 -2.891 1.00 0.00 C ATOM 668 OG SER A 75 73.059 4.572 -4.121 1.00 0.00 O ATOM 0 H SER A 75 70.985 5.032 -2.374 1.00 0.00 H new ATOM 0 HA SER A 75 73.542 4.820 -0.808 1.00 0.00 H new ATOM 0 HB2 SER A 75 74.734 4.381 -2.926 1.00 0.00 H new ATOM 0 HB3 SER A 75 73.526 3.128 -2.719 1.00 0.00 H new ATOM 0 HG SER A 75 73.465 4.062 -4.853 1.00 0.00 H new ATOM 674 N GLY A 76 74.265 7.090 -1.842 1.00 0.00 N ATOM 675 CA GLY A 76 74.414 8.566 -2.034 1.00 0.00 C ATOM 676 C GLY A 76 75.871 8.982 -1.817 1.00 0.00 C ATOM 677 O GLY A 76 76.765 8.154 -1.816 1.00 0.00 O ATOM 0 H GLY A 76 75.118 6.607 -1.562 1.00 0.00 H new ATOM 0 HA2 GLY A 76 74.094 8.844 -3.038 1.00 0.00 H new ATOM 0 HA3 GLY A 76 73.768 9.098 -1.336 1.00 0.00 H new ATOM 681 N CYS A 77 76.104 10.264 -1.631 1.00 0.00 N ATOM 682 CA CYS A 77 77.500 10.789 -1.512 1.00 0.00 C ATOM 683 C CYS A 77 77.887 10.947 -0.037 1.00 0.00 C ATOM 684 O CYS A 77 77.136 11.498 0.749 1.00 0.00 O ATOM 685 CB CYS A 77 77.465 12.161 -2.201 1.00 0.00 C ATOM 686 SG CYS A 77 77.820 11.980 -3.968 1.00 0.00 S ATOM 0 H CYS A 77 75.375 10.974 -1.556 1.00 0.00 H new ATOM 0 HA CYS A 77 78.231 10.118 -1.963 1.00 0.00 H new ATOM 0 HB2 CYS A 77 76.486 12.620 -2.064 1.00 0.00 H new ATOM 0 HB3 CYS A 77 78.196 12.826 -1.742 1.00 0.00 H new ATOM 691 N MET A 78 79.055 10.468 0.332 1.00 0.00 N ATOM 692 CA MET A 78 79.526 10.589 1.746 1.00 0.00 C ATOM 693 C MET A 78 80.517 11.751 1.877 1.00 0.00 C ATOM 694 O MET A 78 81.513 11.799 1.178 1.00 0.00 O ATOM 695 CB MET A 78 80.222 9.259 2.045 1.00 0.00 C ATOM 696 CG MET A 78 80.538 9.169 3.539 1.00 0.00 C ATOM 697 SD MET A 78 81.426 7.629 3.878 1.00 0.00 S ATOM 698 CE MET A 78 79.996 6.521 3.814 1.00 0.00 C ATOM 0 H MET A 78 79.706 9.995 -0.295 1.00 0.00 H new ATOM 0 HA MET A 78 78.708 10.789 2.438 1.00 0.00 H new ATOM 0 HB2 MET A 78 79.583 8.428 1.748 1.00 0.00 H new ATOM 0 HB3 MET A 78 81.140 9.179 1.463 1.00 0.00 H new ATOM 0 HG2 MET A 78 81.141 10.024 3.846 1.00 0.00 H new ATOM 0 HG3 MET A 78 79.616 9.205 4.119 1.00 0.00 H new ATOM 0 HE1 MET A 78 79.744 6.194 4.823 1.00 0.00 H new ATOM 0 HE2 MET A 78 79.146 7.048 3.381 1.00 0.00 H new ATOM 0 HE3 MET A 78 80.236 5.653 3.200 1.00 0.00 H new ATOM 708 N LYS A 79 80.239 12.680 2.766 1.00 0.00 N ATOM 709 CA LYS A 79 81.195 13.813 3.017 1.00 0.00 C ATOM 710 C LYS A 79 82.487 13.289 3.655 1.00 0.00 C ATOM 711 O LYS A 79 82.573 12.128 4.019 1.00 0.00 O ATOM 712 CB LYS A 79 80.479 14.804 3.960 1.00 0.00 C ATOM 713 CG LYS A 79 80.028 14.110 5.258 1.00 0.00 C ATOM 714 CD LYS A 79 80.025 15.108 6.426 1.00 0.00 C ATOM 715 CE LYS A 79 78.963 16.200 6.214 1.00 0.00 C ATOM 716 NZ LYS A 79 77.640 15.503 6.198 1.00 0.00 N ATOM 0 H LYS A 79 79.389 12.703 3.330 1.00 0.00 H new ATOM 0 HA LYS A 79 81.473 14.305 2.085 1.00 0.00 H new ATOM 0 HB2 LYS A 79 81.148 15.630 4.200 1.00 0.00 H new ATOM 0 HB3 LYS A 79 79.614 15.232 3.453 1.00 0.00 H new ATOM 0 HG2 LYS A 79 79.030 13.692 5.126 1.00 0.00 H new ATOM 0 HG3 LYS A 79 80.695 13.278 5.484 1.00 0.00 H new ATOM 0 HD2 LYS A 79 79.828 14.581 7.359 1.00 0.00 H new ATOM 0 HD3 LYS A 79 81.009 15.566 6.520 1.00 0.00 H new ATOM 0 HE2 LYS A 79 79.002 16.941 7.013 1.00 0.00 H new ATOM 0 HE3 LYS A 79 79.134 16.731 5.278 1.00 0.00 H new ATOM 0 HZ1 LYS A 79 76.889 16.178 6.447 1.00 0.00 H new ATOM 0 HZ2 LYS A 79 77.461 15.120 5.248 1.00 0.00 H new ATOM 0 HZ3 LYS A 79 77.649 14.725 6.888 1.00 0.00 H new ATOM 994 N ARG A 97 71.798 -5.537 8.976 1.00 0.00 N ATOM 995 CA ARG A 97 71.958 -4.803 7.684 1.00 0.00 C ATOM 996 C ARG A 97 73.337 -5.089 7.074 1.00 0.00 C ATOM 997 O ARG A 97 74.222 -5.597 7.739 1.00 0.00 O ATOM 998 CB ARG A 97 71.785 -3.313 8.025 1.00 0.00 C ATOM 999 CG ARG A 97 72.854 -2.843 9.022 1.00 0.00 C ATOM 1000 CD ARG A 97 72.549 -1.408 9.464 1.00 0.00 C ATOM 1001 NE ARG A 97 73.713 -0.988 10.318 1.00 0.00 N ATOM 1002 CZ ARG A 97 73.621 -0.015 11.209 1.00 0.00 C ATOM 1003 NH1 ARG A 97 72.513 0.668 11.404 1.00 0.00 N ATOM 1004 NH2 ARG A 97 74.673 0.284 11.920 1.00 0.00 N ATOM 0 HA ARG A 97 71.225 -5.117 6.941 1.00 0.00 H new ATOM 0 HB2 ARG A 97 71.848 -2.719 7.113 1.00 0.00 H new ATOM 0 HB3 ARG A 97 70.793 -3.146 8.446 1.00 0.00 H new ATOM 0 HG2 ARG A 97 72.874 -3.505 9.888 1.00 0.00 H new ATOM 0 HG3 ARG A 97 73.841 -2.891 8.562 1.00 0.00 H new ATOM 0 HD2 ARG A 97 72.437 -0.749 8.603 1.00 0.00 H new ATOM 0 HD3 ARG A 97 71.615 -1.361 10.025 1.00 0.00 H new ATOM 0 HE ARG A 97 74.605 -1.470 10.206 1.00 0.00 H new ATOM 0 HH11 ARG A 97 71.679 0.455 10.856 1.00 0.00 H new ATOM 0 HH12 ARG A 97 72.488 1.411 12.103 1.00 0.00 H new ATOM 0 HH21 ARG A 97 75.544 -0.229 11.783 1.00 0.00 H new ATOM 0 HH22 ARG A 97 74.625 1.031 12.613 1.00 0.00 H new ATOM 1018 N THR A 98 73.509 -4.762 5.814 1.00 0.00 N ATOM 1019 CA THR A 98 74.862 -4.827 5.179 1.00 0.00 C ATOM 1020 C THR A 98 75.214 -3.459 4.589 1.00 0.00 C ATOM 1021 O THR A 98 74.338 -2.725 4.167 1.00 0.00 O ATOM 1022 CB THR A 98 74.741 -5.876 4.070 1.00 0.00 C ATOM 1023 OG1 THR A 98 74.109 -7.040 4.586 1.00 0.00 O ATOM 1024 CG2 THR A 98 76.135 -6.238 3.555 1.00 0.00 C ATOM 0 H THR A 98 72.761 -4.450 5.194 1.00 0.00 H new ATOM 0 HA THR A 98 75.645 -5.089 5.891 1.00 0.00 H new ATOM 0 HB THR A 98 74.146 -5.472 3.251 1.00 0.00 H new ATOM 0 HG1 THR A 98 73.282 -7.211 4.088 1.00 0.00 H new ATOM 0 HG21 THR A 98 76.049 -6.985 2.766 1.00 0.00 H new ATOM 0 HG22 THR A 98 76.620 -5.346 3.159 1.00 0.00 H new ATOM 0 HG23 THR A 98 76.731 -6.642 4.373 1.00 0.00 H new ATOM 1032 N ILE A 99 76.482 -3.119 4.562 1.00 0.00 N ATOM 1033 CA ILE A 99 76.900 -1.762 4.094 1.00 0.00 C ATOM 1034 C ILE A 99 78.215 -1.855 3.305 1.00 0.00 C ATOM 1035 O ILE A 99 79.008 -2.756 3.518 1.00 0.00 O ATOM 1036 CB ILE A 99 77.041 -0.916 5.376 1.00 0.00 C ATOM 1037 CG1 ILE A 99 77.392 0.531 5.007 1.00 0.00 C ATOM 1038 CG2 ILE A 99 78.130 -1.484 6.298 1.00 0.00 C ATOM 1039 CD1 ILE A 99 77.174 1.438 6.221 1.00 0.00 C ATOM 0 H ILE A 99 77.248 -3.729 4.846 1.00 0.00 H new ATOM 0 HA ILE A 99 76.179 -1.309 3.413 1.00 0.00 H new ATOM 0 HB ILE A 99 76.089 -0.944 5.906 1.00 0.00 H new ATOM 0 HG12 ILE A 99 78.429 0.591 4.677 1.00 0.00 H new ATOM 0 HG13 ILE A 99 76.773 0.865 4.175 1.00 0.00 H new ATOM 0 HG21 ILE A 99 78.207 -0.867 7.193 1.00 0.00 H new ATOM 0 HG22 ILE A 99 77.871 -2.504 6.581 1.00 0.00 H new ATOM 0 HG23 ILE A 99 79.086 -1.484 5.775 1.00 0.00 H new ATOM 0 HD11 ILE A 99 77.424 2.466 5.957 1.00 0.00 H new ATOM 0 HD12 ILE A 99 76.130 1.387 6.531 1.00 0.00 H new ATOM 0 HD13 ILE A 99 77.812 1.109 7.041 1.00 0.00 H new ATOM 1051 N GLU A 100 78.437 -0.926 2.403 1.00 0.00 N ATOM 1052 CA GLU A 100 79.687 -0.935 1.582 1.00 0.00 C ATOM 1053 C GLU A 100 80.103 0.495 1.220 1.00 0.00 C ATOM 1054 O GLU A 100 79.271 1.376 1.105 1.00 0.00 O ATOM 1055 CB GLU A 100 79.330 -1.721 0.319 1.00 0.00 C ATOM 1056 CG GLU A 100 79.098 -3.190 0.680 1.00 0.00 C ATOM 1057 CD GLU A 100 79.088 -4.038 -0.595 1.00 0.00 C ATOM 1058 OE1 GLU A 100 79.941 -3.818 -1.438 1.00 0.00 O ATOM 1059 OE2 GLU A 100 78.228 -4.897 -0.703 1.00 0.00 O ATOM 0 H GLU A 100 77.799 -0.157 2.201 1.00 0.00 H new ATOM 0 HA GLU A 100 80.524 -1.381 2.120 1.00 0.00 H new ATOM 0 HB2 GLU A 100 78.435 -1.303 -0.141 1.00 0.00 H new ATOM 0 HB3 GLU A 100 80.133 -1.638 -0.413 1.00 0.00 H new ATOM 0 HG2 GLU A 100 79.882 -3.537 1.353 1.00 0.00 H new ATOM 0 HG3 GLU A 100 78.151 -3.300 1.209 1.00 0.00 H new ATOM 1066 N CYS A 101 81.387 0.716 1.045 1.00 0.00 N ATOM 1067 CA CYS A 101 81.887 2.053 0.591 1.00 0.00 C ATOM 1068 C CYS A 101 83.078 1.874 -0.361 1.00 0.00 C ATOM 1069 O CYS A 101 83.767 0.869 -0.312 1.00 0.00 O ATOM 1070 CB CYS A 101 82.288 2.818 1.869 1.00 0.00 C ATOM 1071 SG CYS A 101 83.562 1.930 2.819 1.00 0.00 S ATOM 0 H CYS A 101 82.115 0.019 1.199 1.00 0.00 H new ATOM 0 HA CYS A 101 81.129 2.608 0.038 1.00 0.00 H new ATOM 0 HB2 CYS A 101 82.659 3.807 1.599 1.00 0.00 H new ATOM 0 HB3 CYS A 101 81.408 2.968 2.494 1.00 0.00 H new ATOM 0 HG CYS A 101 83.867 2.614 3.882 1.00 0.00 H new ATOM 1076 N CYS A 102 83.317 2.842 -1.217 1.00 0.00 N ATOM 1077 CA CYS A 102 84.349 2.675 -2.297 1.00 0.00 C ATOM 1078 C CYS A 102 84.846 4.040 -2.789 1.00 0.00 C ATOM 1079 O CYS A 102 84.068 4.955 -2.993 1.00 0.00 O ATOM 1080 CB CYS A 102 83.681 1.875 -3.433 1.00 0.00 C ATOM 1081 SG CYS A 102 82.141 2.660 -4.000 1.00 0.00 S ATOM 0 H CYS A 102 82.841 3.744 -1.215 1.00 0.00 H new ATOM 0 HA CYS A 102 85.225 2.144 -1.924 1.00 0.00 H new ATOM 0 HB2 CYS A 102 84.373 1.786 -4.270 1.00 0.00 H new ATOM 0 HB3 CYS A 102 83.467 0.863 -3.088 1.00 0.00 H new ATOM 1086 N ARG A 103 86.143 4.167 -2.975 1.00 0.00 N ATOM 1087 CA ARG A 103 86.756 5.499 -3.278 1.00 0.00 C ATOM 1088 C ARG A 103 87.222 5.561 -4.741 1.00 0.00 C ATOM 1089 O ARG A 103 88.349 5.928 -5.035 1.00 0.00 O ATOM 1090 CB ARG A 103 87.946 5.600 -2.317 1.00 0.00 C ATOM 1091 CG ARG A 103 88.238 7.071 -2.012 1.00 0.00 C ATOM 1092 CD ARG A 103 89.456 7.170 -1.086 1.00 0.00 C ATOM 1093 NE ARG A 103 89.597 8.629 -0.757 1.00 0.00 N ATOM 1094 CZ ARG A 103 90.744 9.154 -0.356 1.00 0.00 C ATOM 1095 NH1 ARG A 103 91.838 8.439 -0.197 1.00 0.00 N ATOM 1096 NH2 ARG A 103 90.792 10.433 -0.099 1.00 0.00 N ATOM 0 H ARG A 103 86.807 3.394 -2.929 1.00 0.00 H new ATOM 0 HA ARG A 103 86.052 6.321 -3.149 1.00 0.00 H new ATOM 0 HB2 ARG A 103 87.727 5.064 -1.394 1.00 0.00 H new ATOM 0 HB3 ARG A 103 88.824 5.129 -2.759 1.00 0.00 H new ATOM 0 HG2 ARG A 103 88.427 7.615 -2.938 1.00 0.00 H new ATOM 0 HG3 ARG A 103 87.371 7.535 -1.541 1.00 0.00 H new ATOM 0 HD2 ARG A 103 89.311 6.577 -0.183 1.00 0.00 H new ATOM 0 HD3 ARG A 103 90.353 6.790 -1.576 1.00 0.00 H new ATOM 0 HE ARG A 103 88.782 9.235 -0.846 1.00 0.00 H new ATOM 0 HH11 ARG A 103 91.824 7.437 -0.385 1.00 0.00 H new ATOM 0 HH12 ARG A 103 92.700 8.887 0.114 1.00 0.00 H new ATOM 0 HH21 ARG A 103 89.956 11.007 -0.208 1.00 0.00 H new ATOM 0 HH22 ARG A 103 91.666 10.858 0.211 1.00 0.00 H new ATOM 1110 N THR A 104 86.351 5.204 -5.658 1.00 0.00 N ATOM 1111 CA THR A 104 86.690 5.269 -7.114 1.00 0.00 C ATOM 1112 C THR A 104 85.438 5.602 -7.925 1.00 0.00 C ATOM 1113 O THR A 104 84.333 5.282 -7.530 1.00 0.00 O ATOM 1114 CB THR A 104 87.225 3.877 -7.464 1.00 0.00 C ATOM 1115 OG1 THR A 104 86.323 2.888 -6.992 1.00 0.00 O ATOM 1116 CG2 THR A 104 88.591 3.675 -6.808 1.00 0.00 C ATOM 0 H THR A 104 85.410 4.867 -5.455 1.00 0.00 H new ATOM 0 HA THR A 104 87.424 6.043 -7.339 1.00 0.00 H new ATOM 0 HB THR A 104 87.325 3.790 -8.546 1.00 0.00 H new ATOM 0 HG1 THR A 104 86.666 1.998 -7.218 1.00 0.00 H new ATOM 0 HG21 THR A 104 88.971 2.684 -7.057 1.00 0.00 H new ATOM 0 HG22 THR A 104 89.285 4.432 -7.172 1.00 0.00 H new ATOM 0 HG23 THR A 104 88.492 3.764 -5.726 1.00 0.00 H new ATOM 1124 N ASN A 105 85.607 6.237 -9.059 1.00 0.00 N ATOM 1125 CA ASN A 105 84.446 6.906 -9.745 1.00 0.00 C ATOM 1126 C ASN A 105 83.364 5.894 -10.143 1.00 0.00 C ATOM 1127 O ASN A 105 83.645 4.854 -10.710 1.00 0.00 O ATOM 1128 CB ASN A 105 85.020 7.620 -10.983 1.00 0.00 C ATOM 1129 CG ASN A 105 85.721 6.622 -11.918 1.00 0.00 C ATOM 1130 OD1 ASN A 105 86.602 5.897 -11.501 1.00 0.00 O ATOM 1131 ND2 ASN A 105 85.360 6.556 -13.170 1.00 0.00 N ATOM 0 H ASN A 105 86.500 6.324 -9.544 1.00 0.00 H new ATOM 0 HA ASN A 105 83.961 7.614 -9.073 1.00 0.00 H new ATOM 0 HB2 ASN A 105 84.218 8.125 -11.520 1.00 0.00 H new ATOM 0 HB3 ASN A 105 85.727 8.388 -10.669 1.00 0.00 H new ATOM 0 HD21 ASN A 105 85.817 5.896 -13.799 1.00 0.00 H new ATOM 0 HD22 ASN A 105 84.620 7.165 -13.520 1.00 0.00 H new ATOM 1138 N LEU A 106 82.119 6.210 -9.839 1.00 0.00 N ATOM 1139 CA LEU A 106 80.953 5.318 -10.177 1.00 0.00 C ATOM 1140 C LEU A 106 81.161 3.882 -9.668 1.00 0.00 C ATOM 1141 O LEU A 106 80.625 2.945 -10.233 1.00 0.00 O ATOM 1142 CB LEU A 106 80.832 5.329 -11.711 1.00 0.00 C ATOM 1143 CG LEU A 106 80.586 6.754 -12.221 1.00 0.00 C ATOM 1144 CD1 LEU A 106 80.688 6.773 -13.747 1.00 0.00 C ATOM 1145 CD2 LEU A 106 79.188 7.221 -11.801 1.00 0.00 C ATOM 0 H LEU A 106 81.858 7.071 -9.359 1.00 0.00 H new ATOM 0 HA LEU A 106 80.046 5.683 -9.695 1.00 0.00 H new ATOM 0 HB2 LEU A 106 81.743 4.929 -12.156 1.00 0.00 H new ATOM 0 HB3 LEU A 106 80.014 4.679 -12.022 1.00 0.00 H new ATOM 0 HG LEU A 106 81.334 7.422 -11.794 1.00 0.00 H new ATOM 0 HD11 LEU A 106 80.513 7.786 -14.111 1.00 0.00 H new ATOM 0 HD12 LEU A 106 81.683 6.445 -14.049 1.00 0.00 H new ATOM 0 HD13 LEU A 106 79.941 6.102 -14.170 1.00 0.00 H new ATOM 0 HD21 LEU A 106 79.018 8.234 -12.166 1.00 0.00 H new ATOM 0 HD22 LEU A 106 78.439 6.552 -12.224 1.00 0.00 H new ATOM 0 HD23 LEU A 106 79.112 7.209 -10.714 1.00 0.00 H new ATOM 1157 N CYS A 107 81.934 3.712 -8.615 1.00 0.00 N ATOM 1158 CA CYS A 107 82.079 2.349 -7.987 1.00 0.00 C ATOM 1159 C CYS A 107 80.741 1.838 -7.428 1.00 0.00 C ATOM 1160 O CYS A 107 80.555 0.644 -7.275 1.00 0.00 O ATOM 1161 CB CYS A 107 83.133 2.479 -6.869 1.00 0.00 C ATOM 1162 SG CYS A 107 82.656 3.720 -5.629 1.00 0.00 S ATOM 0 H CYS A 107 82.469 4.454 -8.164 1.00 0.00 H new ATOM 0 HA CYS A 107 82.393 1.620 -8.734 1.00 0.00 H new ATOM 0 HB2 CYS A 107 83.267 1.513 -6.383 1.00 0.00 H new ATOM 0 HB3 CYS A 107 84.094 2.753 -7.306 1.00 0.00 H new ATOM 1167 N ASN A 108 79.821 2.728 -7.122 1.00 0.00 N ATOM 1168 CA ASN A 108 78.467 2.293 -6.630 1.00 0.00 C ATOM 1169 C ASN A 108 77.648 1.656 -7.762 1.00 0.00 C ATOM 1170 O ASN A 108 76.782 0.837 -7.508 1.00 0.00 O ATOM 1171 CB ASN A 108 77.773 3.566 -6.121 1.00 0.00 C ATOM 1172 CG ASN A 108 78.087 3.774 -4.636 1.00 0.00 C ATOM 1173 OD1 ASN A 108 79.173 3.470 -4.182 1.00 0.00 O ATOM 1174 ND2 ASN A 108 77.174 4.282 -3.856 1.00 0.00 N ATOM 0 H ASN A 108 79.949 3.738 -7.191 1.00 0.00 H new ATOM 0 HA ASN A 108 78.558 1.541 -5.846 1.00 0.00 H new ATOM 0 HB2 ASN A 108 78.109 4.428 -6.697 1.00 0.00 H new ATOM 0 HB3 ASN A 108 76.696 3.486 -6.266 1.00 0.00 H new ATOM 0 HD21 ASN A 108 77.371 4.424 -2.865 1.00 0.00 H new ATOM 0 HD22 ASN A 108 76.263 4.537 -4.236 1.00 0.00 H new ATOM 1181 N GLN A 109 77.913 2.021 -9.001 1.00 0.00 N ATOM 1182 CA GLN A 109 77.065 1.537 -10.150 1.00 0.00 C ATOM 1183 C GLN A 109 77.117 0.004 -10.253 1.00 0.00 C ATOM 1184 O GLN A 109 76.102 -0.640 -10.455 1.00 0.00 O ATOM 1185 CB GLN A 109 77.669 2.176 -11.409 1.00 0.00 C ATOM 1186 CG GLN A 109 76.781 1.887 -12.626 1.00 0.00 C ATOM 1187 CD GLN A 109 75.504 2.722 -12.540 1.00 0.00 C ATOM 1188 OE1 GLN A 109 75.537 3.924 -12.717 1.00 0.00 O ATOM 1189 NE2 GLN A 109 74.371 2.133 -12.276 1.00 0.00 N ATOM 0 H GLN A 109 78.682 2.635 -9.267 1.00 0.00 H new ATOM 0 HA GLN A 109 76.019 1.812 -10.018 1.00 0.00 H new ATOM 0 HB2 GLN A 109 77.767 3.252 -11.268 1.00 0.00 H new ATOM 0 HB3 GLN A 109 78.672 1.784 -11.580 1.00 0.00 H new ATOM 0 HG2 GLN A 109 77.319 2.121 -13.545 1.00 0.00 H new ATOM 0 HG3 GLN A 109 76.532 0.826 -12.663 1.00 0.00 H new ATOM 0 HE21 GLN A 109 74.343 1.124 -12.127 1.00 0.00 H new ATOM 0 HE22 GLN A 109 73.513 2.681 -12.218 1.00 0.00 H new ATOM 1198 N TYR A 110 78.292 -0.568 -10.112 1.00 0.00 N ATOM 1199 CA TYR A 110 78.451 -2.048 -10.278 1.00 0.00 C ATOM 1200 C TYR A 110 78.513 -2.772 -8.924 1.00 0.00 C ATOM 1201 O TYR A 110 78.930 -3.917 -8.862 1.00 0.00 O ATOM 1202 CB TYR A 110 79.776 -2.212 -11.025 1.00 0.00 C ATOM 1203 CG TYR A 110 79.772 -1.602 -12.406 1.00 0.00 C ATOM 1204 CD1 TYR A 110 78.916 -2.136 -13.420 1.00 0.00 C ATOM 1205 CD2 TYR A 110 80.622 -0.493 -12.701 1.00 0.00 C ATOM 1206 CE1 TYR A 110 78.912 -1.559 -14.728 1.00 0.00 C ATOM 1207 CE2 TYR A 110 80.618 0.084 -14.009 1.00 0.00 C ATOM 1208 CZ TYR A 110 79.763 -0.449 -15.022 1.00 0.00 C ATOM 1209 OH TYR A 110 79.758 0.108 -16.284 1.00 0.00 O ATOM 0 H TYR A 110 79.152 -0.068 -9.888 1.00 0.00 H new ATOM 0 HA TYR A 110 77.605 -2.481 -10.811 1.00 0.00 H new ATOM 0 HB2 TYR A 110 80.573 -1.756 -10.438 1.00 0.00 H new ATOM 0 HB3 TYR A 110 80.008 -3.274 -11.107 1.00 0.00 H new ATOM 0 HD1 TYR A 110 78.273 -2.975 -13.198 1.00 0.00 H new ATOM 0 HD2 TYR A 110 81.268 -0.090 -11.935 1.00 0.00 H new ATOM 0 HE1 TYR A 110 78.266 -1.962 -15.494 1.00 0.00 H new ATOM 0 HE2 TYR A 110 81.261 0.923 -14.231 1.00 0.00 H new ATOM 0 HH TYR A 110 80.393 0.854 -16.315 1.00 0.00 H new ATOM 1219 N LEU A 111 78.106 -2.127 -7.848 1.00 0.00 N ATOM 1220 CA LEU A 111 78.211 -2.754 -6.492 1.00 0.00 C ATOM 1221 C LEU A 111 76.816 -2.979 -5.900 1.00 0.00 C ATOM 1222 O LEU A 111 76.139 -2.037 -5.526 1.00 0.00 O ATOM 1223 CB LEU A 111 78.993 -1.744 -5.651 1.00 0.00 C ATOM 1224 CG LEU A 111 79.370 -2.375 -4.310 1.00 0.00 C ATOM 1225 CD1 LEU A 111 80.539 -3.342 -4.510 1.00 0.00 C ATOM 1226 CD2 LEU A 111 79.781 -1.277 -3.328 1.00 0.00 C ATOM 0 H LEU A 111 77.705 -1.189 -7.856 1.00 0.00 H new ATOM 0 HA LEU A 111 78.701 -3.727 -6.524 1.00 0.00 H new ATOM 0 HB2 LEU A 111 79.892 -1.431 -6.183 1.00 0.00 H new ATOM 0 HB3 LEU A 111 78.392 -0.849 -5.487 1.00 0.00 H new ATOM 0 HG LEU A 111 78.513 -2.918 -3.912 1.00 0.00 H new ATOM 0 HD11 LEU A 111 80.807 -3.791 -3.554 1.00 0.00 H new ATOM 0 HD12 LEU A 111 80.248 -4.125 -5.210 1.00 0.00 H new ATOM 0 HD13 LEU A 111 81.396 -2.799 -4.909 1.00 0.00 H new ATOM 0 HD21 LEU A 111 80.050 -1.726 -2.372 1.00 0.00 H new ATOM 0 HD22 LEU A 111 80.637 -0.734 -3.727 1.00 0.00 H new ATOM 0 HD23 LEU A 111 78.949 -0.588 -3.184 1.00 0.00 H new ATOM 1238 N GLN A 112 76.391 -4.220 -5.818 1.00 0.00 N ATOM 1239 CA GLN A 112 75.097 -4.549 -5.144 1.00 0.00 C ATOM 1240 C GLN A 112 75.356 -5.029 -3.702 1.00 0.00 C ATOM 1241 O GLN A 112 76.059 -6.007 -3.524 1.00 0.00 O ATOM 1242 CB GLN A 112 74.500 -5.687 -5.976 1.00 0.00 C ATOM 1243 CG GLN A 112 73.048 -5.923 -5.553 1.00 0.00 C ATOM 1244 CD GLN A 112 72.301 -6.648 -6.675 1.00 0.00 C ATOM 1245 OE1 GLN A 112 72.827 -7.561 -7.279 1.00 0.00 O ATOM 1246 NE2 GLN A 112 71.088 -6.276 -6.978 1.00 0.00 N ATOM 0 H GLN A 112 76.892 -5.025 -6.194 1.00 0.00 H new ATOM 0 HA GLN A 112 74.433 -3.687 -5.083 1.00 0.00 H new ATOM 0 HB2 GLN A 112 74.545 -5.439 -7.036 1.00 0.00 H new ATOM 0 HB3 GLN A 112 75.083 -6.598 -5.837 1.00 0.00 H new ATOM 0 HG2 GLN A 112 73.016 -6.515 -4.639 1.00 0.00 H new ATOM 0 HG3 GLN A 112 72.563 -4.972 -5.334 1.00 0.00 H new ATOM 0 HE21 GLN A 112 70.648 -5.509 -6.470 1.00 0.00 H new ATOM 0 HE22 GLN A 112 70.580 -6.752 -7.723 1.00 0.00 H new ATOM 1255 N PRO A 113 74.800 -4.342 -2.707 1.00 0.00 N ATOM 1256 CA PRO A 113 74.926 -4.824 -1.302 1.00 0.00 C ATOM 1257 C PRO A 113 74.084 -6.088 -1.097 1.00 0.00 C ATOM 1258 O PRO A 113 72.942 -6.149 -1.515 1.00 0.00 O ATOM 1259 CB PRO A 113 74.388 -3.665 -0.462 1.00 0.00 C ATOM 1260 CG PRO A 113 73.487 -2.907 -1.379 1.00 0.00 C ATOM 1261 CD PRO A 113 74.024 -3.085 -2.773 1.00 0.00 C ATOM 0 HA PRO A 113 75.948 -5.090 -1.033 1.00 0.00 H new ATOM 0 HB2 PRO A 113 73.846 -4.029 0.411 1.00 0.00 H new ATOM 0 HB3 PRO A 113 75.198 -3.035 -0.095 1.00 0.00 H new ATOM 0 HG2 PRO A 113 72.465 -3.279 -1.309 1.00 0.00 H new ATOM 0 HG3 PRO A 113 73.461 -1.852 -1.108 1.00 0.00 H new ATOM 0 HD2 PRO A 113 73.218 -3.153 -3.504 1.00 0.00 H new ATOM 0 HD3 PRO A 113 74.652 -2.244 -3.068 1.00 0.00 H new ATOM 1269 N THR A 114 74.648 -7.087 -0.455 1.00 0.00 N ATOM 1270 CA THR A 114 73.902 -8.358 -0.200 1.00 0.00 C ATOM 1271 C THR A 114 74.197 -8.870 1.213 1.00 0.00 C ATOM 1272 O THR A 114 75.271 -8.643 1.744 1.00 0.00 O ATOM 1273 CB THR A 114 74.418 -9.344 -1.249 1.00 0.00 C ATOM 1274 OG1 THR A 114 75.836 -9.383 -1.202 1.00 0.00 O ATOM 1275 CG2 THR A 114 73.963 -8.897 -2.641 1.00 0.00 C ATOM 0 H THR A 114 75.602 -7.073 -0.095 1.00 0.00 H new ATOM 0 HA THR A 114 72.823 -8.222 -0.269 1.00 0.00 H new ATOM 0 HB THR A 114 74.020 -10.337 -1.041 1.00 0.00 H new ATOM 0 HG1 THR A 114 76.168 -10.016 -1.873 1.00 0.00 H new ATOM 0 HG21 THR A 114 74.331 -9.601 -3.388 1.00 0.00 H new ATOM 0 HG22 THR A 114 72.874 -8.868 -2.676 1.00 0.00 H new ATOM 0 HG23 THR A 114 74.359 -7.904 -2.852 1.00 0.00 H new ATOM 1283 N LEU A 115 73.250 -9.557 1.814 1.00 0.00 N ATOM 1284 CA LEU A 115 73.464 -10.112 3.193 1.00 0.00 C ATOM 1285 C LEU A 115 74.478 -11.270 3.142 1.00 0.00 C ATOM 1286 O LEU A 115 74.620 -11.890 2.104 1.00 0.00 O ATOM 1287 CB LEU A 115 72.096 -10.622 3.661 1.00 0.00 C ATOM 1288 CG LEU A 115 71.284 -9.459 4.233 1.00 0.00 C ATOM 1289 CD1 LEU A 115 69.800 -9.828 4.248 1.00 0.00 C ATOM 1290 CD2 LEU A 115 71.752 -9.168 5.661 1.00 0.00 C ATOM 0 H LEU A 115 72.336 -9.758 1.408 1.00 0.00 H new ATOM 0 HA LEU A 115 73.861 -9.359 3.874 1.00 0.00 H new ATOM 0 HB2 LEU A 115 71.561 -11.077 2.827 1.00 0.00 H new ATOM 0 HB3 LEU A 115 72.224 -11.396 4.418 1.00 0.00 H new ATOM 0 HG LEU A 115 71.430 -8.574 3.613 1.00 0.00 H new ATOM 0 HD11 LEU A 115 69.223 -8.998 4.656 1.00 0.00 H new ATOM 0 HD12 LEU A 115 69.467 -10.037 3.231 1.00 0.00 H new ATOM 0 HD13 LEU A 115 69.651 -10.712 4.867 1.00 0.00 H new ATOM 0 HD21 LEU A 115 71.175 -8.339 6.071 1.00 0.00 H new ATOM 0 HD22 LEU A 115 71.606 -10.054 6.279 1.00 0.00 H new ATOM 0 HD23 LEU A 115 72.809 -8.904 5.651 1.00 0.00 H new