USER MOD reduce.3.24.130724 H: found=0, std=0, add=388, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 389 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 : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0.37 USER MOD Single : A 26 ASN : amide:sc= -0.0951 K(o=-0.095,f=-1.5!) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 THR OG1 : rot 65:sc= 1.13 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot -170:sc= 1.15 USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 LYS NZ :NH3+ -108:sc= -0.125 (180deg=-0.464) USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 47 SER OG : rot 179:sc= 0 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 49 SER OG : rot -140:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ 166:sc= 0 (180deg=-0.14) USER MOD Single : A 52 ASN : amide:sc= -1.46 X(o=-1.5,f=-1.5) USER MOD Single : A 55 LYS NZ :NH3+ 159:sc= -0.0688 (180deg=-0.377) USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 59 SER OG : rot 149:sc= 1.94 USER MOD ----------------------------------------------------------------- ATOM 82 N PHE A 7 9.663 -9.072 2.402 1.00 12.34 N ATOM 83 CA PHE A 7 8.543 -9.021 1.468 1.00 72.33 C ATOM 84 C PHE A 7 7.258 -8.602 2.181 1.00 64.42 C ATOM 85 O PHE A 7 7.196 -8.591 3.409 1.00 12.34 O ATOM 86 CB PHE A 7 8.340 -10.378 0.785 1.00 10.32 C ATOM 87 CG PHE A 7 8.843 -11.547 1.587 1.00 63.12 C ATOM 88 CD1 PHE A 7 8.016 -12.189 2.494 1.00 14.34 C ATOM 89 CD2 PHE A 7 10.143 -12.003 1.431 1.00 51.23 C ATOM 90 CE1 PHE A 7 8.476 -13.264 3.231 1.00 1.23 C ATOM 91 CE2 PHE A 7 10.608 -13.076 2.166 1.00 21.01 C ATOM 92 CZ PHE A 7 9.773 -13.708 3.067 1.00 33.20 C ATOM 0 HA PHE A 7 8.780 -8.277 0.707 1.00 72.33 H new ATOM 0 HB2 PHE A 7 7.278 -10.518 0.585 1.00 10.32 H new ATOM 0 HB3 PHE A 7 8.847 -10.367 -0.180 1.00 10.32 H new ATOM 0 HD1 PHE A 7 7.001 -11.846 2.627 1.00 14.34 H new ATOM 0 HD2 PHE A 7 10.800 -11.514 0.727 1.00 51.23 H new ATOM 0 HE1 PHE A 7 7.821 -13.756 3.935 1.00 1.23 H new ATOM 0 HE2 PHE A 7 11.623 -13.421 2.036 1.00 21.01 H new ATOM 0 HZ PHE A 7 10.134 -14.548 3.642 1.00 33.20 H new ATOM 102 N PRO A 8 6.215 -8.249 1.411 1.00 43.45 N ATOM 103 CA PRO A 8 4.930 -7.828 1.962 1.00 73.54 C ATOM 104 C PRO A 8 4.004 -9.009 2.230 1.00 53.23 C ATOM 105 O PRO A 8 4.434 -10.162 2.212 1.00 60.40 O ATOM 106 CB PRO A 8 4.372 -6.959 0.842 1.00 63.11 C ATOM 107 CG PRO A 8 4.866 -7.611 -0.406 1.00 22.45 C ATOM 108 CD PRO A 8 6.201 -8.232 -0.065 1.00 2.34 C ATOM 0 HA PRO A 8 5.026 -7.323 2.923 1.00 73.54 H new ATOM 0 HB2 PRO A 8 3.283 -6.925 0.869 1.00 63.11 H new ATOM 0 HB3 PRO A 8 4.726 -5.931 0.921 1.00 63.11 H new ATOM 0 HG2 PRO A 8 4.163 -8.368 -0.753 1.00 22.45 H new ATOM 0 HG3 PRO A 8 4.971 -6.882 -1.209 1.00 22.45 H new ATOM 0 HD2 PRO A 8 6.292 -9.237 -0.477 1.00 2.34 H new ATOM 0 HD3 PRO A 8 7.029 -7.647 -0.466 1.00 2.34 H new ATOM 116 N CYS A 9 2.730 -8.717 2.468 1.00 73.50 N ATOM 117 CA CYS A 9 1.748 -9.760 2.726 1.00 71.31 C ATOM 118 C CYS A 9 0.847 -9.964 1.513 1.00 50.22 C ATOM 119 O CYS A 9 0.345 -11.063 1.279 1.00 63.45 O ATOM 120 CB CYS A 9 0.908 -9.419 3.963 1.00 35.35 C ATOM 121 SG CYS A 9 -0.254 -8.031 3.737 1.00 61.45 S ATOM 0 H CYS A 9 2.355 -7.769 2.487 1.00 73.50 H new ATOM 0 HA CYS A 9 2.284 -10.690 2.918 1.00 71.31 H new ATOM 0 HB2 CYS A 9 0.343 -10.304 4.257 1.00 35.35 H new ATOM 0 HB3 CYS A 9 1.580 -9.182 4.788 1.00 35.35 H new ATOM 126 N TRP A 10 0.645 -8.898 0.742 1.00 35.33 N ATOM 127 CA TRP A 10 -0.196 -8.962 -0.446 1.00 21.04 C ATOM 128 C TRP A 10 0.443 -9.829 -1.525 1.00 44.23 C ATOM 129 O TRP A 10 -0.247 -10.365 -2.391 1.00 71.43 O ATOM 130 CB TRP A 10 -0.462 -7.557 -0.993 1.00 52.13 C ATOM 131 CG TRP A 10 0.762 -6.698 -1.092 1.00 25.45 C ATOM 132 CD1 TRP A 10 1.282 -5.889 -0.122 1.00 32.30 C ATOM 133 CD2 TRP A 10 1.610 -6.551 -2.233 1.00 64.51 C ATOM 134 NE1 TRP A 10 2.405 -5.252 -0.592 1.00 32.22 N ATOM 135 CE2 TRP A 10 2.628 -5.643 -1.886 1.00 35.24 C ATOM 136 CE3 TRP A 10 1.609 -7.103 -3.514 1.00 40.54 C ATOM 137 CZ2 TRP A 10 3.632 -5.274 -2.777 1.00 5.42 C ATOM 138 CZ3 TRP A 10 2.606 -6.738 -4.399 1.00 23.13 C ATOM 139 CH2 TRP A 10 3.606 -5.831 -4.027 1.00 22.11 C ATOM 0 H TRP A 10 1.053 -7.980 0.920 1.00 35.33 H new ATOM 0 HA TRP A 10 -1.145 -9.415 -0.158 1.00 21.04 H new ATOM 0 HB2 TRP A 10 -0.914 -7.643 -1.981 1.00 52.13 H new ATOM 0 HB3 TRP A 10 -1.190 -7.061 -0.352 1.00 52.13 H new ATOM 0 HD1 TRP A 10 0.871 -5.768 0.869 1.00 32.30 H new ATOM 0 HE1 TRP A 10 2.979 -4.595 -0.064 1.00 32.22 H new ATOM 0 HE3 TRP A 10 0.842 -7.804 -3.809 1.00 40.54 H new ATOM 0 HZ2 TRP A 10 4.403 -4.574 -2.492 1.00 5.42 H new ATOM 0 HZ3 TRP A 10 2.614 -7.159 -5.393 1.00 23.13 H new ATOM 0 HH2 TRP A 10 4.372 -5.566 -4.741 1.00 22.11 H new ATOM 150 N LEU A 11 1.763 -9.961 -1.467 1.00 50.21 N ATOM 151 CA LEU A 11 2.489 -10.764 -2.441 1.00 53.45 C ATOM 152 C LEU A 11 2.306 -12.257 -2.176 1.00 25.11 C ATOM 153 O LEU A 11 2.583 -13.087 -3.041 1.00 5.44 O ATOM 154 CB LEU A 11 3.973 -10.399 -2.422 1.00 42.15 C ATOM 155 CG LEU A 11 4.334 -9.154 -3.231 1.00 3.45 C ATOM 156 CD1 LEU A 11 5.812 -8.818 -3.072 1.00 40.54 C ATOM 157 CD2 LEU A 11 3.986 -9.357 -4.698 1.00 3.13 C ATOM 0 H LEU A 11 2.350 -9.523 -0.757 1.00 50.21 H new ATOM 0 HA LEU A 11 2.082 -10.548 -3.429 1.00 53.45 H new ATOM 0 HB2 LEU A 11 4.283 -10.246 -1.388 1.00 42.15 H new ATOM 0 HB3 LEU A 11 4.546 -11.243 -2.805 1.00 42.15 H new ATOM 0 HG LEU A 11 3.752 -8.315 -2.850 1.00 3.45 H new ATOM 0 HD11 LEU A 11 6.048 -7.928 -3.656 1.00 40.54 H new ATOM 0 HD12 LEU A 11 6.032 -8.631 -2.021 1.00 40.54 H new ATOM 0 HD13 LEU A 11 6.415 -9.654 -3.425 1.00 40.54 H new ATOM 0 HD21 LEU A 11 4.249 -8.462 -5.262 1.00 3.13 H new ATOM 0 HD22 LEU A 11 4.542 -10.209 -5.089 1.00 3.13 H new ATOM 0 HD23 LEU A 11 2.917 -9.546 -4.796 1.00 3.13 H new ATOM 169 N VAL A 12 1.835 -12.595 -0.978 1.00 72.05 N ATOM 170 CA VAL A 12 1.615 -13.989 -0.610 1.00 61.41 C ATOM 171 C VAL A 12 0.238 -14.198 0.021 1.00 70.23 C ATOM 172 O VAL A 12 -0.084 -15.300 0.469 1.00 21.03 O ATOM 173 CB VAL A 12 2.694 -14.485 0.371 1.00 12.31 C ATOM 174 CG1 VAL A 12 4.060 -14.493 -0.297 1.00 64.41 C ATOM 175 CG2 VAL A 12 2.710 -13.627 1.626 1.00 31.11 C ATOM 0 H VAL A 12 1.599 -11.923 -0.248 1.00 72.05 H new ATOM 0 HA VAL A 12 1.672 -14.565 -1.534 1.00 61.41 H new ATOM 0 HB VAL A 12 2.452 -15.507 0.662 1.00 12.31 H new ATOM 0 HG11 VAL A 12 4.809 -14.846 0.411 1.00 64.41 H new ATOM 0 HG12 VAL A 12 4.038 -15.155 -1.162 1.00 64.41 H new ATOM 0 HG13 VAL A 12 4.313 -13.483 -0.620 1.00 64.41 H new ATOM 0 HG21 VAL A 12 3.479 -13.993 2.307 1.00 31.11 H new ATOM 0 HG22 VAL A 12 2.926 -12.593 1.357 1.00 31.11 H new ATOM 0 HG23 VAL A 12 1.737 -13.679 2.115 1.00 31.11 H new ATOM 185 N GLU A 13 -0.574 -13.142 0.058 1.00 30.51 N ATOM 186 CA GLU A 13 -1.911 -13.227 0.639 1.00 62.23 C ATOM 187 C GLU A 13 -2.911 -12.409 -0.172 1.00 71.05 C ATOM 188 O GLU A 13 -2.527 -11.572 -0.988 1.00 13.44 O ATOM 189 CB GLU A 13 -1.899 -12.731 2.088 1.00 35.34 C ATOM 190 CG GLU A 13 -0.981 -13.527 3.001 1.00 12.21 C ATOM 191 CD GLU A 13 -0.126 -12.645 3.887 1.00 22.13 C ATOM 192 OE1 GLU A 13 -0.635 -12.177 4.926 1.00 73.11 O ATOM 193 OE2 GLU A 13 1.055 -12.423 3.542 1.00 73.20 O ATOM 0 H GLU A 13 -0.329 -12.221 -0.306 1.00 30.51 H new ATOM 0 HA GLU A 13 -2.216 -14.273 0.620 1.00 62.23 H new ATOM 0 HB2 GLU A 13 -1.592 -11.685 2.102 1.00 35.34 H new ATOM 0 HB3 GLU A 13 -2.914 -12.771 2.484 1.00 35.34 H new ATOM 0 HG2 GLU A 13 -1.582 -14.188 3.626 1.00 12.21 H new ATOM 0 HG3 GLU A 13 -0.334 -14.161 2.395 1.00 12.21 H new ATOM 200 N GLU A 14 -4.197 -12.650 0.066 1.00 64.30 N ATOM 201 CA GLU A 14 -5.251 -11.927 -0.635 1.00 13.44 C ATOM 202 C GLU A 14 -5.383 -10.512 -0.084 1.00 41.45 C ATOM 203 O GLU A 14 -5.895 -10.309 1.017 1.00 52.02 O ATOM 204 CB GLU A 14 -6.585 -12.668 -0.510 1.00 52.51 C ATOM 205 CG GLU A 14 -7.128 -12.717 0.908 1.00 60.12 C ATOM 206 CD GLU A 14 -8.147 -13.822 1.104 1.00 4.11 C ATOM 207 OE1 GLU A 14 -7.847 -14.978 0.740 1.00 61.43 O ATOM 208 OE2 GLU A 14 -9.247 -13.530 1.620 1.00 13.01 O ATOM 0 H GLU A 14 -4.533 -13.340 0.738 1.00 64.30 H new ATOM 0 HA GLU A 14 -4.983 -11.868 -1.690 1.00 13.44 H new ATOM 0 HB2 GLU A 14 -7.320 -12.185 -1.154 1.00 52.51 H new ATOM 0 HB3 GLU A 14 -6.460 -13.687 -0.877 1.00 52.51 H new ATOM 0 HG2 GLU A 14 -6.302 -12.862 1.605 1.00 60.12 H new ATOM 0 HG3 GLU A 14 -7.586 -11.758 1.151 1.00 60.12 H new ATOM 215 N PHE A 15 -4.906 -9.536 -0.848 1.00 62.02 N ATOM 216 CA PHE A 15 -4.964 -8.144 -0.423 1.00 62.31 C ATOM 217 C PHE A 15 -6.211 -7.449 -0.959 1.00 64.22 C ATOM 218 O PHE A 15 -6.712 -7.783 -2.032 1.00 62.13 O ATOM 219 CB PHE A 15 -3.693 -7.403 -0.862 1.00 15.21 C ATOM 220 CG PHE A 15 -3.772 -6.776 -2.228 1.00 71.32 C ATOM 221 CD1 PHE A 15 -4.331 -7.464 -3.294 1.00 11.34 C ATOM 222 CD2 PHE A 15 -3.284 -5.499 -2.443 1.00 73.42 C ATOM 223 CE1 PHE A 15 -4.403 -6.886 -4.547 1.00 35.01 C ATOM 224 CE2 PHE A 15 -3.351 -4.916 -3.693 1.00 0.35 C ATOM 225 CZ PHE A 15 -3.912 -5.610 -4.746 1.00 31.13 C ATOM 0 H PHE A 15 -4.476 -9.683 -1.761 1.00 62.02 H new ATOM 0 HA PHE A 15 -5.022 -8.124 0.665 1.00 62.31 H new ATOM 0 HB2 PHE A 15 -3.472 -6.625 -0.132 1.00 15.21 H new ATOM 0 HB3 PHE A 15 -2.857 -8.102 -0.846 1.00 15.21 H new ATOM 0 HD1 PHE A 15 -4.714 -8.462 -3.143 1.00 11.34 H new ATOM 0 HD2 PHE A 15 -2.845 -4.951 -1.622 1.00 73.42 H new ATOM 0 HE1 PHE A 15 -4.842 -7.431 -5.370 1.00 35.01 H new ATOM 0 HE2 PHE A 15 -2.965 -3.919 -3.846 1.00 0.35 H new ATOM 0 HZ PHE A 15 -3.967 -5.156 -5.724 1.00 31.13 H new ATOM 235 N VAL A 16 -6.707 -6.482 -0.196 1.00 2.41 N ATOM 236 CA VAL A 16 -7.894 -5.735 -0.585 1.00 31.43 C ATOM 237 C VAL A 16 -7.710 -4.245 -0.321 1.00 22.11 C ATOM 238 O VAL A 16 -7.399 -3.838 0.798 1.00 75.14 O ATOM 239 CB VAL A 16 -9.142 -6.227 0.172 1.00 42.12 C ATOM 240 CG1 VAL A 16 -9.615 -7.560 -0.386 1.00 43.11 C ATOM 241 CG2 VAL A 16 -8.855 -6.336 1.662 1.00 44.24 C ATOM 0 H VAL A 16 -6.304 -6.198 0.697 1.00 2.41 H new ATOM 0 HA VAL A 16 -8.038 -5.901 -1.653 1.00 31.43 H new ATOM 0 HB VAL A 16 -9.940 -5.498 0.032 1.00 42.12 H new ATOM 0 HG11 VAL A 16 -10.497 -7.891 0.162 1.00 43.11 H new ATOM 0 HG12 VAL A 16 -9.864 -7.445 -1.441 1.00 43.11 H new ATOM 0 HG13 VAL A 16 -8.823 -8.301 -0.279 1.00 43.11 H new ATOM 0 HG21 VAL A 16 -9.748 -6.685 2.180 1.00 44.24 H new ATOM 0 HG22 VAL A 16 -8.041 -7.043 1.825 1.00 44.24 H new ATOM 0 HG23 VAL A 16 -8.569 -5.358 2.050 1.00 44.24 H new ATOM 251 N VAL A 17 -7.898 -3.436 -1.357 1.00 45.11 N ATOM 252 CA VAL A 17 -7.748 -1.992 -1.227 1.00 30.33 C ATOM 253 C VAL A 17 -8.743 -1.422 -0.224 1.00 63.52 C ATOM 254 O VAL A 17 -9.876 -1.093 -0.575 1.00 3.11 O ATOM 255 CB VAL A 17 -7.939 -1.279 -2.580 1.00 32.22 C ATOM 256 CG1 VAL A 17 -7.608 0.202 -2.457 1.00 52.00 C ATOM 257 CG2 VAL A 17 -7.086 -1.936 -3.655 1.00 3.11 C ATOM 0 H VAL A 17 -8.153 -3.754 -2.292 1.00 45.11 H new ATOM 0 HA VAL A 17 -6.733 -1.814 -0.871 1.00 30.33 H new ATOM 0 HB VAL A 17 -8.985 -1.370 -2.872 1.00 32.22 H new ATOM 0 HG11 VAL A 17 -7.749 0.688 -3.423 1.00 52.00 H new ATOM 0 HG12 VAL A 17 -8.266 0.662 -1.720 1.00 52.00 H new ATOM 0 HG13 VAL A 17 -6.571 0.318 -2.140 1.00 52.00 H new ATOM 0 HG21 VAL A 17 -7.234 -1.419 -4.603 1.00 3.11 H new ATOM 0 HG22 VAL A 17 -6.035 -1.879 -3.371 1.00 3.11 H new ATOM 0 HG23 VAL A 17 -7.377 -2.981 -3.762 1.00 3.11 H new ATOM 267 N ALA A 18 -8.308 -1.296 1.025 1.00 24.25 N ATOM 268 CA ALA A 18 -9.157 -0.751 2.076 1.00 24.50 C ATOM 269 C ALA A 18 -9.151 0.771 2.028 1.00 10.51 C ATOM 270 O ALA A 18 -10.128 1.422 2.401 1.00 72.45 O ATOM 271 CB ALA A 18 -8.694 -1.243 3.440 1.00 51.34 C ATOM 0 H ALA A 18 -7.373 -1.564 1.333 1.00 24.25 H new ATOM 0 HA ALA A 18 -10.177 -1.097 1.912 1.00 24.50 H new ATOM 0 HB1 ALA A 18 -9.338 -0.827 4.215 1.00 51.34 H new ATOM 0 HB2 ALA A 18 -8.745 -2.331 3.471 1.00 51.34 H new ATOM 0 HB3 ALA A 18 -7.666 -0.923 3.613 1.00 51.34 H new ATOM 277 N GLU A 19 -8.040 1.330 1.559 1.00 44.14 N ATOM 278 CA GLU A 19 -7.892 2.774 1.448 1.00 31.20 C ATOM 279 C GLU A 19 -7.184 3.137 0.149 1.00 13.33 C ATOM 280 O GLU A 19 -6.042 2.738 -0.077 1.00 51.44 O ATOM 281 CB GLU A 19 -7.102 3.319 2.641 1.00 2.32 C ATOM 282 CG GLU A 19 -7.627 2.847 3.987 1.00 73.04 C ATOM 283 CD GLU A 19 -7.760 3.975 4.990 1.00 2.05 C ATOM 284 OE1 GLU A 19 -6.925 4.902 4.956 1.00 60.55 O ATOM 285 OE2 GLU A 19 -8.701 3.931 5.811 1.00 12.41 O ATOM 0 H GLU A 19 -7.226 0.800 1.249 1.00 44.14 H new ATOM 0 HA GLU A 19 -8.885 3.223 1.445 1.00 31.20 H new ATOM 0 HB2 GLU A 19 -6.059 3.019 2.542 1.00 2.32 H new ATOM 0 HB3 GLU A 19 -7.125 4.408 2.614 1.00 2.32 H new ATOM 0 HG2 GLU A 19 -8.599 2.373 3.848 1.00 73.04 H new ATOM 0 HG3 GLU A 19 -6.957 2.087 4.388 1.00 73.04 H new ATOM 292 N GLU A 20 -7.864 3.896 -0.706 1.00 40.43 N ATOM 293 CA GLU A 20 -7.290 4.309 -1.985 1.00 21.44 C ATOM 294 C GLU A 20 -5.888 4.873 -1.789 1.00 4.42 C ATOM 295 O GLU A 20 -5.519 5.265 -0.681 1.00 22.04 O ATOM 296 CB GLU A 20 -8.186 5.350 -2.657 1.00 70.02 C ATOM 297 CG GLU A 20 -9.581 4.836 -2.977 1.00 42.32 C ATOM 298 CD GLU A 20 -9.584 3.825 -4.107 1.00 42.34 C ATOM 299 OE1 GLU A 20 -8.890 2.794 -3.983 1.00 12.54 O ATOM 300 OE2 GLU A 20 -10.283 4.062 -5.114 1.00 64.14 O ATOM 0 H GLU A 20 -8.810 4.237 -0.538 1.00 40.43 H new ATOM 0 HA GLU A 20 -7.223 3.432 -2.629 1.00 21.44 H new ATOM 0 HB2 GLU A 20 -8.269 6.220 -2.006 1.00 70.02 H new ATOM 0 HB3 GLU A 20 -7.711 5.685 -3.579 1.00 70.02 H new ATOM 0 HG2 GLU A 20 -10.010 4.380 -2.085 1.00 42.32 H new ATOM 0 HG3 GLU A 20 -10.222 5.676 -3.244 1.00 42.32 H new ATOM 307 N CYS A 21 -5.103 4.901 -2.859 1.00 30.53 N ATOM 308 CA CYS A 21 -3.739 5.404 -2.778 1.00 64.42 C ATOM 309 C CYS A 21 -3.690 6.912 -2.995 1.00 40.01 C ATOM 310 O CYS A 21 -4.452 7.463 -3.791 1.00 62.45 O ATOM 311 CB CYS A 21 -2.834 4.690 -3.784 1.00 45.44 C ATOM 312 SG CYS A 21 -3.220 5.030 -5.528 1.00 71.30 S ATOM 0 H CYS A 21 -5.385 4.584 -3.786 1.00 30.53 H new ATOM 0 HA CYS A 21 -3.371 5.196 -1.773 1.00 64.42 H new ATOM 0 HB2 CYS A 21 -1.801 4.979 -3.592 1.00 45.44 H new ATOM 0 HB3 CYS A 21 -2.901 3.615 -3.614 1.00 45.44 H new ATOM 317 N SER A 22 -2.791 7.572 -2.273 1.00 65.32 N ATOM 318 CA SER A 22 -2.640 9.021 -2.372 1.00 10.12 C ATOM 319 C SER A 22 -1.169 9.419 -2.456 1.00 65.14 C ATOM 320 O SER A 22 -0.281 8.621 -2.158 1.00 32.50 O ATOM 321 CB SER A 22 -3.299 9.708 -1.175 1.00 25.22 C ATOM 322 OG SER A 22 -4.656 10.015 -1.447 1.00 65.11 O ATOM 0 H SER A 22 -2.155 7.127 -1.612 1.00 65.32 H new ATOM 0 HA SER A 22 -3.134 9.346 -3.287 1.00 10.12 H new ATOM 0 HB2 SER A 22 -3.238 9.060 -0.301 1.00 25.22 H new ATOM 0 HB3 SER A 22 -2.757 10.622 -0.933 1.00 25.22 H new ATOM 0 HG SER A 22 -5.055 10.452 -0.666 1.00 65.11 H new ATOM 328 N PRO A 23 -0.894 10.670 -2.867 1.00 12.03 N ATOM 329 CA PRO A 23 0.474 11.183 -2.998 1.00 21.13 C ATOM 330 C PRO A 23 1.342 10.872 -1.783 1.00 45.21 C ATOM 331 O PRO A 23 0.835 10.611 -0.692 1.00 51.53 O ATOM 332 CB PRO A 23 0.268 12.691 -3.137 1.00 35.35 C ATOM 333 CG PRO A 23 -1.074 12.826 -3.768 1.00 55.13 C ATOM 334 CD PRO A 23 -1.900 11.686 -3.237 1.00 54.30 C ATOM 0 HA PRO A 23 1.000 10.726 -3.837 1.00 21.13 H new ATOM 0 HB2 PRO A 23 0.303 13.188 -2.167 1.00 35.35 H new ATOM 0 HB3 PRO A 23 1.044 13.143 -3.754 1.00 35.35 H new ATOM 0 HG2 PRO A 23 -1.527 13.785 -3.519 1.00 55.13 H new ATOM 0 HG3 PRO A 23 -1.000 12.781 -4.855 1.00 55.13 H new ATOM 0 HD2 PRO A 23 -2.497 11.990 -2.377 1.00 54.30 H new ATOM 0 HD3 PRO A 23 -2.593 11.309 -3.989 1.00 54.30 H new ATOM 342 N CYS A 24 2.654 10.905 -1.987 1.00 64.21 N ATOM 343 CA CYS A 24 3.607 10.627 -0.918 1.00 41.12 C ATOM 344 C CYS A 24 4.370 11.891 -0.530 1.00 42.30 C ATOM 345 O CYS A 24 5.016 12.519 -1.368 1.00 75.22 O ATOM 346 CB CYS A 24 4.588 9.541 -1.359 1.00 22.43 C ATOM 347 SG CYS A 24 3.791 8.059 -2.055 1.00 62.54 S ATOM 0 H CYS A 24 3.084 11.122 -2.886 1.00 64.21 H new ATOM 0 HA CYS A 24 3.053 10.277 -0.047 1.00 41.12 H new ATOM 0 HB2 CYS A 24 5.266 9.959 -2.103 1.00 22.43 H new ATOM 0 HB3 CYS A 24 5.196 9.246 -0.504 1.00 22.43 H new ATOM 352 N SER A 25 4.290 12.258 0.745 1.00 62.44 N ATOM 353 CA SER A 25 4.972 13.446 1.243 1.00 2.22 C ATOM 354 C SER A 25 6.479 13.336 1.033 1.00 70.25 C ATOM 355 O SER A 25 6.965 12.368 0.449 1.00 14.45 O ATOM 356 CB SER A 25 4.665 13.651 2.728 1.00 74.44 C ATOM 357 OG SER A 25 5.475 12.815 3.536 1.00 60.02 O ATOM 0 H SER A 25 3.759 11.749 1.452 1.00 62.44 H new ATOM 0 HA SER A 25 4.607 14.306 0.682 1.00 2.22 H new ATOM 0 HB2 SER A 25 4.832 14.694 2.997 1.00 74.44 H new ATOM 0 HB3 SER A 25 3.613 13.437 2.918 1.00 74.44 H new ATOM 0 HG SER A 25 5.261 12.966 4.480 1.00 60.02 H new ATOM 363 N ASN A 26 7.213 14.335 1.513 1.00 2.45 N ATOM 364 CA ASN A 26 8.664 14.351 1.379 1.00 61.34 C ATOM 365 C ASN A 26 9.287 13.129 2.047 1.00 52.52 C ATOM 366 O ASN A 26 10.328 12.635 1.615 1.00 3.14 O ATOM 367 CB ASN A 26 9.241 15.630 1.989 1.00 2.43 C ATOM 368 CG ASN A 26 9.137 16.816 1.052 1.00 24.53 C ATOM 369 OD1 ASN A 26 9.133 16.660 -0.169 1.00 4.30 O ATOM 370 ND2 ASN A 26 9.051 18.013 1.621 1.00 71.53 N ATOM 0 H ASN A 26 6.826 15.144 1.998 1.00 2.45 H new ATOM 0 HA ASN A 26 8.905 14.324 0.316 1.00 61.34 H new ATOM 0 HB2 ASN A 26 8.715 15.856 2.916 1.00 2.43 H new ATOM 0 HB3 ASN A 26 10.287 15.466 2.248 1.00 2.43 H new ATOM 0 HD21 ASN A 26 8.978 18.849 1.041 1.00 71.53 H new ATOM 0 HD22 ASN A 26 9.058 18.096 2.638 1.00 71.53 H new ATOM 377 N PHE A 27 8.640 12.646 3.103 1.00 41.14 N ATOM 378 CA PHE A 27 9.130 11.482 3.831 1.00 41.32 C ATOM 379 C PHE A 27 8.420 10.213 3.367 1.00 71.23 C ATOM 380 O PHE A 27 8.997 9.125 3.387 1.00 42.14 O ATOM 381 CB PHE A 27 8.927 11.672 5.336 1.00 24.41 C ATOM 382 CG PHE A 27 10.072 12.370 6.012 1.00 14.35 C ATOM 383 CD1 PHE A 27 11.339 11.809 6.012 1.00 4.42 C ATOM 384 CD2 PHE A 27 9.881 13.586 6.647 1.00 64.20 C ATOM 385 CE1 PHE A 27 12.395 12.448 6.634 1.00 72.30 C ATOM 386 CE2 PHE A 27 10.933 14.230 7.271 1.00 5.30 C ATOM 387 CZ PHE A 27 12.191 13.661 7.264 1.00 64.12 C ATOM 0 H PHE A 27 7.776 13.043 3.473 1.00 41.14 H new ATOM 0 HA PHE A 27 10.195 11.378 3.626 1.00 41.32 H new ATOM 0 HB2 PHE A 27 8.014 12.244 5.502 1.00 24.41 H new ATOM 0 HB3 PHE A 27 8.781 10.697 5.801 1.00 24.41 H new ATOM 0 HD1 PHE A 27 11.503 10.862 5.520 1.00 4.42 H new ATOM 0 HD2 PHE A 27 8.899 14.036 6.655 1.00 64.20 H new ATOM 0 HE1 PHE A 27 13.378 12.000 6.628 1.00 72.30 H new ATOM 0 HE2 PHE A 27 10.771 15.177 7.764 1.00 5.30 H new ATOM 0 HZ PHE A 27 13.014 14.163 7.750 1.00 64.12 H new ATOM 397 N ARG A 28 7.167 10.359 2.951 1.00 22.22 N ATOM 398 CA ARG A 28 6.380 9.225 2.482 1.00 53.32 C ATOM 399 C ARG A 28 6.927 8.688 1.164 1.00 23.30 C ATOM 400 O ARG A 28 7.004 7.478 0.958 1.00 30.43 O ATOM 401 CB ARG A 28 4.913 9.626 2.316 1.00 15.32 C ATOM 402 CG ARG A 28 3.939 8.510 2.652 1.00 53.34 C ATOM 403 CD ARG A 28 2.576 8.749 2.023 1.00 33.12 C ATOM 404 NE ARG A 28 2.060 10.084 2.322 1.00 10.41 N ATOM 405 CZ ARG A 28 1.619 10.456 3.521 1.00 5.44 C ATOM 406 NH1 ARG A 28 1.625 9.599 4.535 1.00 3.24 N ATOM 407 NH2 ARG A 28 1.168 11.688 3.708 1.00 51.31 N ATOM 0 H ARG A 28 6.674 11.252 2.929 1.00 22.22 H new ATOM 0 HA ARG A 28 6.449 8.435 3.230 1.00 53.32 H new ATOM 0 HB2 ARG A 28 4.704 10.484 2.955 1.00 15.32 H new ATOM 0 HB3 ARG A 28 4.746 9.946 1.288 1.00 15.32 H new ATOM 0 HG2 ARG A 28 4.340 7.559 2.302 1.00 53.34 H new ATOM 0 HG3 ARG A 28 3.833 8.433 3.734 1.00 53.34 H new ATOM 0 HD2 ARG A 28 2.648 8.622 0.943 1.00 33.12 H new ATOM 0 HD3 ARG A 28 1.873 7.999 2.386 1.00 33.12 H new ATOM 0 HE ARG A 28 2.037 10.770 1.568 1.00 10.41 H new ATOM 0 HH11 ARG A 28 1.969 8.649 4.398 1.00 3.24 H new ATOM 0 HH12 ARG A 28 1.285 9.891 5.451 1.00 3.24 H new ATOM 0 HH21 ARG A 28 1.159 12.351 2.933 1.00 51.31 H new ATOM 0 HH22 ARG A 28 0.830 11.973 4.627 1.00 51.31 H new ATOM 421 N ALA A 29 7.303 9.599 0.273 1.00 64.15 N ATOM 422 CA ALA A 29 7.841 9.218 -1.029 1.00 43.54 C ATOM 423 C ALA A 29 9.281 8.730 -0.912 1.00 41.43 C ATOM 424 O ALA A 29 9.728 7.895 -1.699 1.00 0.32 O ATOM 425 CB ALA A 29 7.756 10.389 -1.996 1.00 22.10 C ATOM 0 H ALA A 29 7.245 10.606 0.428 1.00 64.15 H new ATOM 0 HA ALA A 29 7.239 8.395 -1.415 1.00 43.54 H new ATOM 0 HB1 ALA A 29 8.160 10.092 -2.964 1.00 22.10 H new ATOM 0 HB2 ALA A 29 6.715 10.688 -2.114 1.00 22.10 H new ATOM 0 HB3 ALA A 29 8.332 11.227 -1.604 1.00 22.10 H new ATOM 431 N LYS A 30 10.002 9.256 0.072 1.00 63.32 N ATOM 432 CA LYS A 30 11.393 8.873 0.288 1.00 21.21 C ATOM 433 C LYS A 30 11.489 7.594 1.114 1.00 71.31 C ATOM 434 O LYS A 30 12.454 6.838 0.994 1.00 20.25 O ATOM 435 CB LYS A 30 12.150 10.003 0.988 1.00 54.31 C ATOM 436 CG LYS A 30 13.590 10.150 0.523 1.00 43.22 C ATOM 437 CD LYS A 30 13.723 11.225 -0.544 1.00 73.04 C ATOM 438 CE LYS A 30 13.737 10.625 -1.941 1.00 54.22 C ATOM 439 NZ LYS A 30 13.640 11.672 -2.995 1.00 13.54 N ATOM 0 H LYS A 30 9.647 9.948 0.732 1.00 63.32 H new ATOM 0 HA LYS A 30 11.846 8.687 -0.686 1.00 21.21 H new ATOM 0 HB2 LYS A 30 11.624 10.942 0.817 1.00 54.31 H new ATOM 0 HB3 LYS A 30 12.141 9.824 2.063 1.00 54.31 H new ATOM 0 HG2 LYS A 30 14.225 10.399 1.373 1.00 43.22 H new ATOM 0 HG3 LYS A 30 13.945 9.198 0.128 1.00 43.22 H new ATOM 0 HD2 LYS A 30 12.895 11.929 -0.458 1.00 73.04 H new ATOM 0 HD3 LYS A 30 14.641 11.790 -0.380 1.00 73.04 H new ATOM 0 HE2 LYS A 30 14.654 10.052 -2.081 1.00 54.22 H new ATOM 0 HE3 LYS A 30 12.906 9.927 -2.045 1.00 54.22 H new ATOM 0 HZ1 LYS A 30 13.653 11.223 -3.933 1.00 13.54 H new ATOM 0 HZ2 LYS A 30 12.753 12.202 -2.877 1.00 13.54 H new ATOM 0 HZ3 LYS A 30 14.446 12.324 -2.912 1.00 13.54 H new ATOM 453 N THR A 31 10.487 7.357 1.954 1.00 61.53 N ATOM 454 CA THR A 31 10.464 6.169 2.800 1.00 13.24 C ATOM 455 C THR A 31 9.780 5.003 2.093 1.00 42.45 C ATOM 456 O THR A 31 10.341 3.913 1.988 1.00 34.10 O ATOM 457 CB THR A 31 9.749 6.471 4.117 1.00 11.02 C ATOM 458 OG1 THR A 31 10.356 7.567 4.779 1.00 32.44 O ATOM 459 CG2 THR A 31 9.743 5.302 5.077 1.00 22.32 C ATOM 0 H THR A 31 9.681 7.971 2.067 1.00 61.53 H new ATOM 0 HA THR A 31 11.496 5.885 3.008 1.00 13.24 H new ATOM 0 HB THR A 31 8.720 6.698 3.840 1.00 11.02 H new ATOM 0 HG1 THR A 31 10.243 8.378 4.240 1.00 32.44 H new ATOM 0 HG21 THR A 31 9.220 5.584 5.991 1.00 22.32 H new ATOM 0 HG22 THR A 31 9.236 4.455 4.615 1.00 22.32 H new ATOM 0 HG23 THR A 31 10.769 5.023 5.318 1.00 22.32 H new ATOM 467 N THR A 32 8.563 5.238 1.613 1.00 45.15 N ATOM 468 CA THR A 32 7.802 4.205 0.920 1.00 43.11 C ATOM 469 C THR A 32 8.278 4.049 -0.525 1.00 2.54 C ATOM 470 O THR A 32 8.254 5.006 -1.299 1.00 63.31 O ATOM 471 CB THR A 32 6.310 4.543 0.941 1.00 61.10 C ATOM 472 OG1 THR A 32 5.849 4.692 2.272 1.00 32.05 O ATOM 473 CG2 THR A 32 5.449 3.494 0.272 1.00 2.45 C ATOM 0 H THR A 32 8.083 6.135 1.691 1.00 45.15 H new ATOM 0 HA THR A 32 7.964 3.261 1.440 1.00 43.11 H new ATOM 0 HB THR A 32 6.217 5.475 0.384 1.00 61.10 H new ATOM 0 HG1 THR A 32 4.893 4.910 2.265 1.00 32.05 H new ATOM 0 HG21 THR A 32 4.403 3.796 0.322 1.00 2.45 H new ATOM 0 HG22 THR A 32 5.747 3.390 -0.771 1.00 2.45 H new ATOM 0 HG23 THR A 32 5.576 2.539 0.782 1.00 2.45 H new ATOM 481 N PRO A 33 8.715 2.835 -0.913 1.00 11.43 N ATOM 482 CA PRO A 33 9.190 2.568 -2.273 1.00 45.13 C ATOM 483 C PRO A 33 8.051 2.436 -3.280 1.00 31.43 C ATOM 484 O PRO A 33 8.286 2.255 -4.475 1.00 12.40 O ATOM 485 CB PRO A 33 9.927 1.238 -2.128 1.00 10.30 C ATOM 486 CG PRO A 33 9.235 0.548 -1.004 1.00 12.03 C ATOM 487 CD PRO A 33 8.779 1.631 -0.060 1.00 41.42 C ATOM 0 HA PRO A 33 9.807 3.381 -2.654 1.00 45.13 H new ATOM 0 HB2 PRO A 33 9.874 0.653 -3.046 1.00 10.30 H new ATOM 0 HB3 PRO A 33 10.984 1.392 -1.909 1.00 10.30 H new ATOM 0 HG2 PRO A 33 8.388 -0.033 -1.367 1.00 12.03 H new ATOM 0 HG3 PRO A 33 9.907 -0.148 -0.502 1.00 12.03 H new ATOM 0 HD2 PRO A 33 7.808 1.398 0.377 1.00 41.42 H new ATOM 0 HD3 PRO A 33 9.478 1.762 0.766 1.00 41.42 H new ATOM 495 N GLU A 34 6.815 2.529 -2.794 1.00 11.32 N ATOM 496 CA GLU A 34 5.645 2.420 -3.658 1.00 53.25 C ATOM 497 C GLU A 34 5.186 3.799 -4.128 1.00 10.23 C ATOM 498 O GLU A 34 3.993 4.042 -4.305 1.00 54.24 O ATOM 499 CB GLU A 34 4.508 1.707 -2.918 1.00 63.21 C ATOM 500 CG GLU A 34 4.202 0.323 -3.465 1.00 20.42 C ATOM 501 CD GLU A 34 5.142 -0.738 -2.926 1.00 61.21 C ATOM 502 OE1 GLU A 34 4.991 -1.120 -1.747 1.00 71.10 O ATOM 503 OE2 GLU A 34 6.028 -1.187 -3.683 1.00 20.23 O ATOM 0 H GLU A 34 6.600 2.679 -1.808 1.00 11.32 H new ATOM 0 HA GLU A 34 5.920 1.834 -4.535 1.00 53.25 H new ATOM 0 HB2 GLU A 34 4.769 1.622 -1.863 1.00 63.21 H new ATOM 0 HB3 GLU A 34 3.608 2.319 -2.976 1.00 63.21 H new ATOM 0 HG2 GLU A 34 3.176 0.056 -3.213 1.00 20.42 H new ATOM 0 HG3 GLU A 34 4.268 0.343 -4.553 1.00 20.42 H new ATOM 510 N CYS A 35 6.145 4.698 -4.329 1.00 34.03 N ATOM 511 CA CYS A 35 5.848 6.052 -4.780 1.00 51.31 C ATOM 512 C CYS A 35 6.654 6.406 -6.030 1.00 2.43 C ATOM 513 O CYS A 35 6.657 7.556 -6.470 1.00 20.32 O ATOM 514 CB CYS A 35 6.150 7.053 -3.666 1.00 24.41 C ATOM 515 SG CYS A 35 5.292 6.695 -2.100 1.00 51.41 S ATOM 0 H CYS A 35 7.138 4.511 -4.186 1.00 34.03 H new ATOM 0 HA CYS A 35 4.789 6.100 -5.032 1.00 51.31 H new ATOM 0 HB2 CYS A 35 7.225 7.067 -3.485 1.00 24.41 H new ATOM 0 HB3 CYS A 35 5.870 8.051 -4.002 1.00 24.41 H new ATOM 520 N GLY A 36 7.339 5.415 -6.595 1.00 63.22 N ATOM 521 CA GLY A 36 8.139 5.648 -7.783 1.00 52.33 C ATOM 522 C GLY A 36 7.309 5.747 -9.050 1.00 55.01 C ATOM 523 O GLY A 36 7.492 6.672 -9.840 1.00 64.32 O ATOM 0 H GLY A 36 7.354 4.455 -6.250 1.00 63.22 H new ATOM 0 HA2 GLY A 36 8.708 6.569 -7.656 1.00 52.33 H new ATOM 0 HA3 GLY A 36 8.862 4.839 -7.891 1.00 52.33 H new ATOM 527 N PRO A 37 6.387 4.796 -9.281 1.00 73.14 N ATOM 528 CA PRO A 37 5.546 4.795 -10.477 1.00 23.15 C ATOM 529 C PRO A 37 4.400 5.808 -10.400 1.00 63.30 C ATOM 530 O PRO A 37 4.527 6.931 -10.888 1.00 0.41 O ATOM 531 CB PRO A 37 5.018 3.361 -10.537 1.00 62.32 C ATOM 532 CG PRO A 37 5.043 2.866 -9.128 1.00 11.42 C ATOM 533 CD PRO A 37 6.107 3.646 -8.400 1.00 1.33 C ATOM 0 HA PRO A 37 6.102 5.091 -11.367 1.00 23.15 H new ATOM 0 HB2 PRO A 37 4.008 3.332 -10.945 1.00 62.32 H new ATOM 0 HB3 PRO A 37 5.640 2.741 -11.182 1.00 62.32 H new ATOM 0 HG2 PRO A 37 4.071 3.006 -8.654 1.00 11.42 H new ATOM 0 HG3 PRO A 37 5.261 1.798 -9.099 1.00 11.42 H new ATOM 0 HD2 PRO A 37 5.760 3.972 -7.420 1.00 1.33 H new ATOM 0 HD3 PRO A 37 7.000 3.043 -8.238 1.00 1.33 H new ATOM 541 N THR A 38 3.282 5.410 -9.798 1.00 72.51 N ATOM 542 CA THR A 38 2.125 6.290 -9.674 1.00 5.33 C ATOM 543 C THR A 38 2.391 7.419 -8.687 1.00 31.43 C ATOM 544 O THR A 38 1.827 8.507 -8.809 1.00 73.30 O ATOM 545 CB THR A 38 0.900 5.496 -9.214 1.00 71.42 C ATOM 546 OG1 THR A 38 -0.188 6.364 -8.948 1.00 73.30 O ATOM 547 CG2 THR A 38 1.149 4.682 -7.965 1.00 44.04 C ATOM 0 H THR A 38 3.154 4.484 -9.389 1.00 72.51 H new ATOM 0 HA THR A 38 1.935 6.723 -10.656 1.00 5.33 H new ATOM 0 HB THR A 38 0.673 4.815 -10.034 1.00 71.42 H new ATOM 0 HG1 THR A 38 -0.905 5.864 -8.505 1.00 73.30 H new ATOM 0 HG21 THR A 38 0.240 4.144 -7.694 1.00 44.04 H new ATOM 0 HG22 THR A 38 1.952 3.968 -8.150 1.00 44.04 H new ATOM 0 HG23 THR A 38 1.435 5.346 -7.149 1.00 44.04 H new ATOM 555 N GLY A 39 3.231 7.147 -7.695 1.00 33.13 N ATOM 556 CA GLY A 39 3.525 8.146 -6.685 1.00 62.14 C ATOM 557 C GLY A 39 2.446 8.195 -5.617 1.00 14.14 C ATOM 558 O GLY A 39 2.546 8.954 -4.653 1.00 32.31 O ATOM 0 H GLY A 39 3.712 6.256 -7.572 1.00 33.13 H new ATOM 0 HA2 GLY A 39 4.486 7.924 -6.222 1.00 62.14 H new ATOM 0 HA3 GLY A 39 3.616 9.125 -7.156 1.00 62.14 H new ATOM 562 N TYR A 40 1.414 7.373 -5.795 1.00 12.43 N ATOM 563 CA TYR A 40 0.303 7.299 -4.859 1.00 72.12 C ATOM 564 C TYR A 40 0.340 5.967 -4.115 1.00 52.23 C ATOM 565 O TYR A 40 0.523 4.915 -4.730 1.00 63.24 O ATOM 566 CB TYR A 40 -1.023 7.435 -5.612 1.00 3.43 C ATOM 567 CG TYR A 40 -1.305 8.832 -6.126 1.00 2.20 C ATOM 568 CD1 TYR A 40 -0.350 9.543 -6.842 1.00 11.45 C ATOM 569 CD2 TYR A 40 -2.535 9.437 -5.896 1.00 71.14 C ATOM 570 CE1 TYR A 40 -0.611 10.815 -7.314 1.00 41.14 C ATOM 571 CE2 TYR A 40 -2.804 10.709 -6.366 1.00 4.45 C ATOM 572 CZ TYR A 40 -1.838 11.394 -7.073 1.00 61.44 C ATOM 573 OH TYR A 40 -2.102 12.660 -7.542 1.00 3.50 O ATOM 0 H TYR A 40 1.328 6.742 -6.592 1.00 12.43 H new ATOM 0 HA TYR A 40 0.390 8.113 -4.140 1.00 72.12 H new ATOM 0 HB2 TYR A 40 -1.022 6.743 -6.454 1.00 3.43 H new ATOM 0 HB3 TYR A 40 -1.836 7.132 -4.952 1.00 3.43 H new ATOM 0 HD1 TYR A 40 0.613 9.094 -7.033 1.00 11.45 H new ATOM 0 HD2 TYR A 40 -3.293 8.905 -5.341 1.00 71.14 H new ATOM 0 HE1 TYR A 40 0.143 11.353 -7.869 1.00 41.14 H new ATOM 0 HE2 TYR A 40 -3.766 11.164 -6.180 1.00 4.45 H new ATOM 0 HH TYR A 40 -3.012 12.920 -7.287 1.00 3.50 H new ATOM 583 N VAL A 41 0.175 6.006 -2.797 1.00 42.43 N ATOM 584 CA VAL A 41 0.203 4.782 -2.000 1.00 62.13 C ATOM 585 C VAL A 41 -1.115 4.543 -1.270 1.00 74.32 C ATOM 586 O VAL A 41 -1.623 5.420 -0.570 1.00 3.13 O ATOM 587 CB VAL A 41 1.348 4.802 -0.973 1.00 24.30 C ATOM 588 CG1 VAL A 41 2.693 4.902 -1.674 1.00 2.21 C ATOM 589 CG2 VAL A 41 1.166 5.944 0.015 1.00 64.44 C ATOM 0 H VAL A 41 0.022 6.861 -2.262 1.00 42.43 H new ATOM 0 HA VAL A 41 0.366 3.967 -2.705 1.00 62.13 H new ATOM 0 HB VAL A 41 1.324 3.866 -0.415 1.00 24.30 H new ATOM 0 HG11 VAL A 41 3.490 4.915 -0.931 1.00 2.21 H new ATOM 0 HG12 VAL A 41 2.825 4.044 -2.333 1.00 2.21 H new ATOM 0 HG13 VAL A 41 2.730 5.819 -2.262 1.00 2.21 H new ATOM 0 HG21 VAL A 41 1.987 5.939 0.732 1.00 64.44 H new ATOM 0 HG22 VAL A 41 1.159 6.892 -0.522 1.00 64.44 H new ATOM 0 HG23 VAL A 41 0.221 5.820 0.544 1.00 64.44 H new ATOM 599 N GLU A 42 -1.655 3.340 -1.443 1.00 61.52 N ATOM 600 CA GLU A 42 -2.916 2.947 -0.814 1.00 3.23 C ATOM 601 C GLU A 42 -2.669 2.085 0.420 1.00 23.24 C ATOM 602 O GLU A 42 -1.532 1.722 0.721 1.00 50.54 O ATOM 603 CB GLU A 42 -3.783 2.174 -1.813 1.00 62.53 C ATOM 604 CG GLU A 42 -2.996 1.192 -2.665 1.00 13.02 C ATOM 605 CD GLU A 42 -3.725 -0.121 -2.877 1.00 72.20 C ATOM 606 OE1 GLU A 42 -4.907 -0.215 -2.484 1.00 31.14 O ATOM 607 OE2 GLU A 42 -3.114 -1.055 -3.436 1.00 2.41 O ATOM 0 H GLU A 42 -1.234 2.612 -2.020 1.00 61.52 H new ATOM 0 HA GLU A 42 -3.435 3.854 -0.505 1.00 3.23 H new ATOM 0 HB2 GLU A 42 -4.556 1.632 -1.268 1.00 62.53 H new ATOM 0 HB3 GLU A 42 -4.291 2.883 -2.466 1.00 62.53 H new ATOM 0 HG2 GLU A 42 -2.786 1.646 -3.634 1.00 13.02 H new ATOM 0 HG3 GLU A 42 -2.035 0.996 -2.190 1.00 13.02 H new ATOM 614 N LYS A 43 -3.747 1.755 1.126 1.00 11.22 N ATOM 615 CA LYS A 43 -3.656 0.926 2.322 1.00 62.41 C ATOM 616 C LYS A 43 -4.403 -0.389 2.123 1.00 53.12 C ATOM 617 O LYS A 43 -5.592 -0.493 2.425 1.00 1.11 O ATOM 618 CB LYS A 43 -4.221 1.671 3.533 1.00 42.13 C ATOM 619 CG LYS A 43 -3.406 1.477 4.801 1.00 13.50 C ATOM 620 CD LYS A 43 -3.851 2.426 5.901 1.00 11.04 C ATOM 621 CE LYS A 43 -3.791 1.763 7.267 1.00 11.11 C ATOM 622 NZ LYS A 43 -4.787 0.664 7.396 1.00 54.40 N ATOM 0 H LYS A 43 -4.694 2.050 0.889 1.00 11.22 H new ATOM 0 HA LYS A 43 -2.604 0.705 2.504 1.00 62.41 H new ATOM 0 HB2 LYS A 43 -4.272 2.735 3.303 1.00 42.13 H new ATOM 0 HB3 LYS A 43 -5.242 1.334 3.712 1.00 42.13 H new ATOM 0 HG2 LYS A 43 -3.506 0.448 5.145 1.00 13.50 H new ATOM 0 HG3 LYS A 43 -2.350 1.639 4.584 1.00 13.50 H new ATOM 0 HD2 LYS A 43 -3.216 3.312 5.897 1.00 11.04 H new ATOM 0 HD3 LYS A 43 -4.869 2.762 5.703 1.00 11.04 H new ATOM 0 HE2 LYS A 43 -2.790 1.367 7.434 1.00 11.11 H new ATOM 0 HE3 LYS A 43 -3.972 2.509 8.041 1.00 11.11 H new ATOM 0 HZ1 LYS A 43 -5.554 0.963 8.032 1.00 54.40 H new ATOM 0 HZ2 LYS A 43 -5.181 0.441 6.460 1.00 54.40 H new ATOM 0 HZ3 LYS A 43 -4.323 -0.181 7.787 1.00 54.40 H new ATOM 636 N ILE A 44 -3.697 -1.388 1.608 1.00 32.43 N ATOM 637 CA ILE A 44 -4.287 -2.699 1.361 1.00 61.52 C ATOM 638 C ILE A 44 -4.118 -3.614 2.570 1.00 63.40 C ATOM 639 O ILE A 44 -3.079 -3.599 3.227 1.00 33.33 O ATOM 640 CB ILE A 44 -3.660 -3.372 0.122 1.00 31.32 C ATOM 641 CG1 ILE A 44 -2.156 -3.576 0.321 1.00 72.31 C ATOM 642 CG2 ILE A 44 -3.926 -2.537 -1.121 1.00 10.33 C ATOM 643 CD1 ILE A 44 -1.815 -4.822 1.108 1.00 31.45 C ATOM 0 H ILE A 44 -2.712 -1.315 1.352 1.00 32.43 H new ATOM 0 HA ILE A 44 -5.350 -2.541 1.178 1.00 61.52 H new ATOM 0 HB ILE A 44 -4.121 -4.351 -0.011 1.00 31.32 H new ATOM 0 HG12 ILE A 44 -1.672 -3.628 -0.654 1.00 72.31 H new ATOM 0 HG13 ILE A 44 -1.744 -2.707 0.835 1.00 72.31 H new ATOM 0 HG21 ILE A 44 -3.478 -3.023 -1.988 1.00 10.33 H new ATOM 0 HG22 ILE A 44 -5.001 -2.443 -1.273 1.00 10.33 H new ATOM 0 HG23 ILE A 44 -3.489 -1.546 -0.994 1.00 10.33 H new ATOM 0 HD11 ILE A 44 -0.733 -4.903 1.210 1.00 31.45 H new ATOM 0 HD12 ILE A 44 -2.270 -4.764 2.097 1.00 31.45 H new ATOM 0 HD13 ILE A 44 -2.196 -5.699 0.585 1.00 31.45 H new ATOM 655 N THR A 45 -5.146 -4.406 2.858 1.00 55.41 N ATOM 656 CA THR A 45 -5.109 -5.327 3.991 1.00 51.25 C ATOM 657 C THR A 45 -5.100 -6.777 3.518 1.00 40.22 C ATOM 658 O THR A 45 -5.691 -7.108 2.490 1.00 1.12 O ATOM 659 CB THR A 45 -6.310 -5.086 4.907 1.00 15.12 C ATOM 660 OG1 THR A 45 -6.480 -3.702 5.158 1.00 3.01 O ATOM 661 CG2 THR A 45 -6.191 -5.783 6.245 1.00 42.42 C ATOM 0 H THR A 45 -6.015 -4.429 2.324 1.00 55.41 H new ATOM 0 HA THR A 45 -4.190 -5.141 4.547 1.00 51.25 H new ATOM 0 HB THR A 45 -7.167 -5.499 4.374 1.00 15.12 H new ATOM 0 HG1 THR A 45 -7.254 -3.568 5.744 1.00 3.01 H new ATOM 0 HG21 THR A 45 -7.075 -5.571 6.846 1.00 42.42 H new ATOM 0 HG22 THR A 45 -6.108 -6.859 6.089 1.00 42.42 H new ATOM 0 HG23 THR A 45 -5.304 -5.422 6.765 1.00 42.42 H new ATOM 669 N CYS A 46 -4.425 -7.640 4.274 1.00 64.32 N ATOM 670 CA CYS A 46 -4.340 -9.055 3.929 1.00 13.53 C ATOM 671 C CYS A 46 -5.222 -9.899 4.838 1.00 55.44 C ATOM 672 O CYS A 46 -5.044 -9.915 6.054 1.00 70.35 O ATOM 673 CB CYS A 46 -2.891 -9.541 4.017 1.00 22.14 C ATOM 674 SG CYS A 46 -1.807 -8.854 2.721 1.00 51.55 S ATOM 0 H CYS A 46 -3.930 -7.384 5.128 1.00 64.32 H new ATOM 0 HA CYS A 46 -4.695 -9.168 2.905 1.00 13.53 H new ATOM 0 HB2 CYS A 46 -2.487 -9.276 4.994 1.00 22.14 H new ATOM 0 HB3 CYS A 46 -2.877 -10.629 3.951 1.00 22.14 H new ATOM 679 N SER A 47 -6.166 -10.613 4.233 1.00 45.25 N ATOM 680 CA SER A 47 -7.072 -11.476 4.980 1.00 42.35 C ATOM 681 C SER A 47 -6.289 -12.381 5.921 1.00 14.03 C ATOM 682 O SER A 47 -6.782 -12.779 6.977 1.00 21.44 O ATOM 683 CB SER A 47 -7.902 -12.320 4.015 1.00 63.32 C ATOM 684 OG SER A 47 -8.708 -13.254 4.714 1.00 14.35 O ATOM 0 H SER A 47 -6.323 -10.610 3.225 1.00 45.25 H new ATOM 0 HA SER A 47 -7.740 -10.851 5.573 1.00 42.35 H new ATOM 0 HB2 SER A 47 -8.535 -11.670 3.411 1.00 63.32 H new ATOM 0 HB3 SER A 47 -7.241 -12.848 3.328 1.00 63.32 H new ATOM 0 HG SER A 47 -9.245 -13.766 4.074 1.00 14.35 H new ATOM 690 N SER A 48 -5.058 -12.696 5.529 1.00 3.45 N ATOM 691 CA SER A 48 -4.195 -13.544 6.333 1.00 4.33 C ATOM 692 C SER A 48 -3.447 -12.714 7.368 1.00 11.24 C ATOM 693 O SER A 48 -2.471 -12.036 7.051 1.00 45.14 O ATOM 694 CB SER A 48 -3.202 -14.294 5.444 1.00 32.31 C ATOM 695 OG SER A 48 -3.030 -15.629 5.885 1.00 44.11 O ATOM 0 H SER A 48 -4.638 -12.374 4.657 1.00 3.45 H new ATOM 0 HA SER A 48 -4.818 -14.272 6.852 1.00 4.33 H new ATOM 0 HB2 SER A 48 -3.558 -14.291 4.414 1.00 32.31 H new ATOM 0 HB3 SER A 48 -2.242 -13.779 5.451 1.00 32.31 H new ATOM 0 HG SER A 48 -2.392 -16.087 5.299 1.00 44.11 H new ATOM 701 N SER A 49 -3.930 -12.773 8.603 1.00 21.11 N ATOM 702 CA SER A 49 -3.339 -12.035 9.721 1.00 51.02 C ATOM 703 C SER A 49 -3.750 -10.569 9.697 1.00 25.33 C ATOM 704 O SER A 49 -3.194 -9.756 10.435 1.00 51.41 O ATOM 705 CB SER A 49 -1.806 -12.140 9.712 1.00 14.34 C ATOM 706 OG SER A 49 -1.348 -13.005 10.737 1.00 42.14 O ATOM 0 H SER A 49 -4.742 -13.333 8.861 1.00 21.11 H new ATOM 0 HA SER A 49 -3.717 -12.490 10.636 1.00 51.02 H new ATOM 0 HB2 SER A 49 -1.469 -12.509 8.743 1.00 14.34 H new ATOM 0 HB3 SER A 49 -1.370 -11.150 9.845 1.00 14.34 H new ATOM 0 HG SER A 49 -0.539 -12.630 11.144 1.00 42.14 H new ATOM 712 N LYS A 50 -4.719 -10.229 8.843 1.00 72.14 N ATOM 713 CA LYS A 50 -5.186 -8.848 8.724 1.00 20.52 C ATOM 714 C LYS A 50 -4.002 -7.891 8.781 1.00 2.24 C ATOM 715 O LYS A 50 -3.777 -7.220 9.789 1.00 33.43 O ATOM 716 CB LYS A 50 -6.182 -8.526 9.841 1.00 22.21 C ATOM 717 CG LYS A 50 -7.633 -8.587 9.395 1.00 61.25 C ATOM 718 CD LYS A 50 -8.012 -7.375 8.562 1.00 54.41 C ATOM 719 CE LYS A 50 -9.515 -7.292 8.347 1.00 54.43 C ATOM 720 NZ LYS A 50 -10.236 -6.926 9.597 1.00 32.11 N ATOM 0 H LYS A 50 -5.193 -10.889 8.227 1.00 72.14 H new ATOM 0 HA LYS A 50 -5.690 -8.729 7.765 1.00 20.52 H new ATOM 0 HB2 LYS A 50 -6.033 -9.226 10.663 1.00 22.21 H new ATOM 0 HB3 LYS A 50 -5.971 -7.530 10.229 1.00 22.21 H new ATOM 0 HG2 LYS A 50 -7.798 -9.495 8.814 1.00 61.25 H new ATOM 0 HG3 LYS A 50 -8.281 -8.646 10.269 1.00 61.25 H new ATOM 0 HD2 LYS A 50 -7.664 -6.469 9.058 1.00 54.41 H new ATOM 0 HD3 LYS A 50 -7.508 -7.424 7.597 1.00 54.41 H new ATOM 0 HE2 LYS A 50 -9.731 -6.554 7.574 1.00 54.43 H new ATOM 0 HE3 LYS A 50 -9.883 -8.251 7.983 1.00 54.43 H new ATOM 0 HZ1 LYS A 50 -11.212 -6.649 9.367 1.00 32.11 H new ATOM 0 HZ2 LYS A 50 -10.251 -7.742 10.241 1.00 32.11 H new ATOM 0 HZ3 LYS A 50 -9.750 -6.130 10.058 1.00 32.11 H new ATOM 734 N ARG A 51 -3.235 -7.855 7.700 1.00 1.11 N ATOM 735 CA ARG A 51 -2.057 -7.006 7.633 1.00 14.13 C ATOM 736 C ARG A 51 -2.236 -5.893 6.610 1.00 53.14 C ATOM 737 O ARG A 51 -2.407 -6.146 5.418 1.00 22.30 O ATOM 738 CB ARG A 51 -0.827 -7.850 7.299 1.00 42.52 C ATOM 739 CG ARG A 51 0.281 -7.747 8.334 1.00 52.54 C ATOM 740 CD ARG A 51 1.509 -8.539 7.915 1.00 73.22 C ATOM 741 NE ARG A 51 1.278 -9.980 7.975 1.00 64.03 N ATOM 742 CZ ARG A 51 1.269 -10.683 9.106 1.00 42.13 C ATOM 743 NH1 ARG A 51 1.477 -10.082 10.270 1.00 21.42 N ATOM 744 NH2 ARG A 51 1.050 -11.991 9.070 1.00 50.42 N ATOM 0 H ARG A 51 -3.409 -8.404 6.858 1.00 1.11 H new ATOM 0 HA ARG A 51 -1.915 -6.539 8.607 1.00 14.13 H new ATOM 0 HB2 ARG A 51 -1.128 -8.893 7.204 1.00 42.52 H new ATOM 0 HB3 ARG A 51 -0.437 -7.541 6.329 1.00 42.52 H new ATOM 0 HG2 ARG A 51 0.552 -6.701 8.476 1.00 52.54 H new ATOM 0 HG3 ARG A 51 -0.081 -8.115 9.294 1.00 52.54 H new ATOM 0 HD2 ARG A 51 1.792 -8.259 6.900 1.00 73.22 H new ATOM 0 HD3 ARG A 51 2.346 -8.279 8.562 1.00 73.22 H new ATOM 0 HE ARG A 51 1.114 -10.477 7.099 1.00 64.03 H new ATOM 0 HH11 ARG A 51 1.645 -9.076 10.302 1.00 21.42 H new ATOM 0 HH12 ARG A 51 1.469 -10.625 11.133 1.00 21.42 H new ATOM 0 HH21 ARG A 51 0.889 -12.457 8.177 1.00 50.42 H new ATOM 0 HH22 ARG A 51 1.043 -12.531 9.935 1.00 50.42 H new ATOM 758 N ASN A 52 -2.192 -4.657 7.092 1.00 34.42 N ATOM 759 CA ASN A 52 -2.346 -3.492 6.232 1.00 23.12 C ATOM 760 C ASN A 52 -0.991 -3.010 5.729 1.00 31.12 C ATOM 761 O ASN A 52 -0.223 -2.400 6.473 1.00 2.31 O ATOM 762 CB ASN A 52 -3.056 -2.363 6.983 1.00 20.24 C ATOM 763 CG ASN A 52 -2.312 -1.947 8.237 1.00 4.31 C ATOM 764 OD1 ASN A 52 -1.507 -1.016 8.214 1.00 5.34 O ATOM 765 ND2 ASN A 52 -2.579 -2.636 9.339 1.00 3.21 N ATOM 0 H ASN A 52 -2.050 -4.436 8.078 1.00 34.42 H new ATOM 0 HA ASN A 52 -2.953 -3.782 5.374 1.00 23.12 H new ATOM 0 HB2 ASN A 52 -3.162 -1.502 6.324 1.00 20.24 H new ATOM 0 HB3 ASN A 52 -4.062 -2.685 7.251 1.00 20.24 H new ATOM 0 HD21 ASN A 52 -2.109 -2.401 10.214 1.00 3.21 H new ATOM 0 HD22 ASN A 52 -3.254 -3.400 9.312 1.00 3.21 H new ATOM 772 N GLU A 53 -0.702 -3.290 4.463 1.00 41.33 N ATOM 773 CA GLU A 53 0.563 -2.886 3.864 1.00 4.05 C ATOM 774 C GLU A 53 0.390 -1.621 3.030 1.00 61.35 C ATOM 775 O GLU A 53 -0.730 -1.236 2.692 1.00 75.32 O ATOM 776 CB GLU A 53 1.122 -4.015 2.995 1.00 12.24 C ATOM 777 CG GLU A 53 2.295 -4.746 3.629 1.00 2.20 C ATOM 778 CD GLU A 53 3.407 -3.807 4.054 1.00 62.15 C ATOM 779 OE1 GLU A 53 4.206 -3.401 3.184 1.00 35.21 O ATOM 780 OE2 GLU A 53 3.479 -3.478 5.257 1.00 30.34 O ATOM 0 H GLU A 53 -1.326 -3.794 3.833 1.00 41.33 H new ATOM 0 HA GLU A 53 1.268 -2.674 4.668 1.00 4.05 H new ATOM 0 HB2 GLU A 53 0.327 -4.731 2.789 1.00 12.24 H new ATOM 0 HB3 GLU A 53 1.437 -3.603 2.036 1.00 12.24 H new ATOM 0 HG2 GLU A 53 1.944 -5.304 4.497 1.00 2.20 H new ATOM 0 HG3 GLU A 53 2.690 -5.474 2.921 1.00 2.20 H new ATOM 787 N PHE A 54 1.506 -0.981 2.703 1.00 62.12 N ATOM 788 CA PHE A 54 1.481 0.242 1.909 1.00 52.31 C ATOM 789 C PHE A 54 1.805 -0.053 0.448 1.00 20.21 C ATOM 790 O PHE A 54 2.972 -0.152 0.068 1.00 71.11 O ATOM 791 CB PHE A 54 2.476 1.259 2.469 1.00 31.23 C ATOM 792 CG PHE A 54 2.042 1.869 3.771 1.00 44.21 C ATOM 793 CD1 PHE A 54 1.268 3.019 3.788 1.00 60.55 C ATOM 794 CD2 PHE A 54 2.407 1.294 4.978 1.00 53.04 C ATOM 795 CE1 PHE A 54 0.866 3.583 4.985 1.00 31.14 C ATOM 796 CE2 PHE A 54 2.008 1.853 6.177 1.00 20.43 C ATOM 797 CZ PHE A 54 1.237 2.999 6.180 1.00 5.43 C ATOM 0 H PHE A 54 2.440 -1.288 2.975 1.00 62.12 H new ATOM 0 HA PHE A 54 0.476 0.661 1.963 1.00 52.31 H new ATOM 0 HB2 PHE A 54 3.441 0.772 2.609 1.00 31.23 H new ATOM 0 HB3 PHE A 54 2.623 2.053 1.736 1.00 31.23 H new ATOM 0 HD1 PHE A 54 0.976 3.480 2.856 1.00 60.55 H new ATOM 0 HD2 PHE A 54 3.010 0.398 4.981 1.00 53.04 H new ATOM 0 HE1 PHE A 54 0.263 4.479 4.985 1.00 31.14 H new ATOM 0 HE2 PHE A 54 2.299 1.394 7.111 1.00 20.43 H new ATOM 0 HZ PHE A 54 0.925 3.438 7.116 1.00 5.43 H new ATOM 807 N LYS A 55 0.765 -0.193 -0.364 1.00 44.01 N ATOM 808 CA LYS A 55 0.933 -0.476 -1.784 1.00 73.11 C ATOM 809 C LYS A 55 0.752 0.791 -2.612 1.00 63.12 C ATOM 810 O LYS A 55 0.444 1.852 -2.076 1.00 60.32 O ATOM 811 CB LYS A 55 -0.069 -1.544 -2.229 1.00 13.23 C ATOM 812 CG LYS A 55 0.577 -2.871 -2.594 1.00 41.25 C ATOM 813 CD LYS A 55 -0.151 -3.548 -3.744 1.00 62.10 C ATOM 814 CE LYS A 55 0.630 -3.432 -5.043 1.00 31.24 C ATOM 815 NZ LYS A 55 0.166 -2.285 -5.871 1.00 13.13 N ATOM 0 H LYS A 55 -0.206 -0.115 -0.063 1.00 44.01 H new ATOM 0 HA LYS A 55 1.945 -0.849 -1.944 1.00 73.11 H new ATOM 0 HB2 LYS A 55 -0.791 -1.709 -1.429 1.00 13.23 H new ATOM 0 HB3 LYS A 55 -0.626 -1.172 -3.089 1.00 13.23 H new ATOM 0 HG2 LYS A 55 1.619 -2.706 -2.868 1.00 41.25 H new ATOM 0 HG3 LYS A 55 0.577 -3.528 -1.725 1.00 41.25 H new ATOM 0 HD2 LYS A 55 -0.310 -4.600 -3.506 1.00 62.10 H new ATOM 0 HD3 LYS A 55 -1.135 -3.097 -3.869 1.00 62.10 H new ATOM 0 HE2 LYS A 55 1.690 -3.313 -4.819 1.00 31.24 H new ATOM 0 HE3 LYS A 55 0.526 -4.356 -5.612 1.00 31.24 H new ATOM 0 HZ1 LYS A 55 0.913 -2.017 -6.543 1.00 13.13 H new ATOM 0 HZ2 LYS A 55 -0.689 -2.559 -6.395 1.00 13.13 H new ATOM 0 HZ3 LYS A 55 -0.050 -1.476 -5.254 1.00 13.13 H new ATOM 829 N SER A 56 0.941 0.672 -3.922 1.00 61.14 N ATOM 830 CA SER A 56 0.790 1.809 -4.824 1.00 14.20 C ATOM 831 C SER A 56 -0.288 1.526 -5.864 1.00 33.41 C ATOM 832 O SER A 56 -0.334 0.438 -6.439 1.00 61.31 O ATOM 833 CB SER A 56 2.117 2.118 -5.523 1.00 42.24 C ATOM 834 OG SER A 56 2.326 1.255 -6.628 1.00 4.04 O ATOM 0 H SER A 56 1.199 -0.200 -4.383 1.00 61.14 H new ATOM 0 HA SER A 56 0.492 2.675 -4.233 1.00 14.20 H new ATOM 0 HB2 SER A 56 2.120 3.154 -5.861 1.00 42.24 H new ATOM 0 HB3 SER A 56 2.938 2.011 -4.814 1.00 42.24 H new ATOM 0 HG SER A 56 3.179 1.474 -7.058 1.00 4.04 H new ATOM 840 N CYS A 57 -1.157 2.505 -6.108 1.00 64.24 N ATOM 841 CA CYS A 57 -2.225 2.330 -7.089 1.00 63.31 C ATOM 842 C CYS A 57 -2.296 3.525 -8.035 1.00 53.51 C ATOM 843 O CYS A 57 -1.572 4.505 -7.865 1.00 2.13 O ATOM 844 CB CYS A 57 -3.576 2.100 -6.385 1.00 44.32 C ATOM 845 SG CYS A 57 -4.567 3.597 -6.022 1.00 74.43 S ATOM 0 H CYS A 57 -1.144 3.415 -5.647 1.00 64.24 H new ATOM 0 HA CYS A 57 -2.000 1.446 -7.685 1.00 63.31 H new ATOM 0 HB2 CYS A 57 -4.176 1.435 -7.005 1.00 44.32 H new ATOM 0 HB3 CYS A 57 -3.388 1.578 -5.447 1.00 44.32 H new ATOM 850 N ARG A 58 -3.174 3.442 -9.027 1.00 31.41 N ATOM 851 CA ARG A 58 -3.335 4.525 -9.988 1.00 62.35 C ATOM 852 C ARG A 58 -4.526 5.400 -9.616 1.00 33.04 C ATOM 853 O ARG A 58 -5.651 4.917 -9.501 1.00 54.43 O ATOM 854 CB ARG A 58 -3.514 3.961 -11.398 1.00 21.10 C ATOM 855 CG ARG A 58 -2.775 4.748 -12.465 1.00 44.23 C ATOM 856 CD ARG A 58 -3.672 5.794 -13.107 1.00 3.11 C ATOM 857 NE ARG A 58 -2.932 6.999 -13.473 1.00 31.04 N ATOM 858 CZ ARG A 58 -2.183 7.106 -14.568 1.00 14.44 C ATOM 859 NH1 ARG A 58 -2.071 6.083 -15.406 1.00 70.32 N ATOM 860 NH2 ARG A 58 -1.543 8.238 -14.826 1.00 52.21 N ATOM 0 H ARG A 58 -3.783 2.639 -9.186 1.00 31.41 H new ATOM 0 HA ARG A 58 -2.435 5.140 -9.967 1.00 62.35 H new ATOM 0 HB2 ARG A 58 -3.166 2.928 -11.414 1.00 21.10 H new ATOM 0 HB3 ARG A 58 -4.576 3.944 -11.641 1.00 21.10 H new ATOM 0 HG2 ARG A 58 -1.906 5.235 -12.023 1.00 44.23 H new ATOM 0 HG3 ARG A 58 -2.404 4.066 -13.230 1.00 44.23 H new ATOM 0 HD2 ARG A 58 -4.141 5.373 -13.996 1.00 3.11 H new ATOM 0 HD3 ARG A 58 -4.474 6.057 -12.417 1.00 3.11 H new ATOM 0 HE ARG A 58 -2.993 7.806 -12.853 1.00 31.04 H new ATOM 0 HH11 ARG A 58 -2.560 5.209 -15.212 1.00 70.32 H new ATOM 0 HH12 ARG A 58 -1.496 6.171 -16.244 1.00 70.32 H new ATOM 0 HH21 ARG A 58 -1.624 9.027 -14.185 1.00 52.21 H new ATOM 0 HH22 ARG A 58 -0.969 8.320 -15.665 1.00 52.21 H new ATOM 874 N SER A 59 -4.270 6.689 -9.426 1.00 52.53 N ATOM 875 CA SER A 59 -5.322 7.629 -9.061 1.00 74.44 C ATOM 876 C SER A 59 -6.181 7.984 -10.271 1.00 41.43 C ATOM 877 O SER A 59 -7.383 8.220 -10.145 1.00 4.30 O ATOM 878 CB SER A 59 -4.713 8.897 -8.458 1.00 45.24 C ATOM 879 OG SER A 59 -5.142 9.080 -7.119 1.00 1.43 O ATOM 0 H SER A 59 -3.344 7.106 -9.519 1.00 52.53 H new ATOM 0 HA SER A 59 -5.960 7.152 -8.317 1.00 74.44 H new ATOM 0 HB2 SER A 59 -3.625 8.833 -8.490 1.00 45.24 H new ATOM 0 HB3 SER A 59 -4.999 9.762 -9.057 1.00 45.24 H new ATOM 0 HG SER A 59 -4.441 9.538 -6.611 1.00 1.43 H new