USER MOD reduce.3.24.130724 H: found=0, std=0, add=288, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 280 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 515 CYS SG : rot -140:sc= 1.31 USER MOD Set 1.2: A 518 CYS SG : rot 8:sc= -1.32! USER MOD Set 1.3: A 523 TYR OH : rot -173:sc= 1.27 USER MOD Set 1.4: A 536 HIS : no HD1:sc= -0.777 K(o=1,f=-0.44) USER MOD Set 1.5: A 540 CYS SG : rot 54:sc= 0.521 USER MOD Set 2.1: A 504 CYS SG : rot -140:sc= -1.07 USER MOD Set 2.2: A 506 ASN : amide:sc= 1.77 K(o=7.5,f=1.6) USER MOD Set 2.3: A 507 CYS SG : rot 180:sc= 1.86 USER MOD Set 2.4: A 524 CYS SG : rot -36:sc= 0.599 USER MOD Set 2.5: A 525 SER OG : rot -73:sc= 1.57 USER MOD Set 2.6: A 528 CYS SG : rot -128:sc= 1.94 USER MOD Set 2.7: A 531 LYS NZ :NH3+ 173:sc= 0.788 (180deg=0) USER MOD Single : A 502 GLN :FLIP amide:sc= -0.369 F(o=-1.6!,f=-0.37) USER MOD Single : A 503 SER OG : rot 180:sc= 0 USER MOD Single : A 512 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 513 SER OG : rot 180:sc= 0 USER MOD Single : A 516 THR OG1 : rot 180:sc= 0 USER MOD Single : A 519 HIS : no HE2:sc= 0.987 K(o=0.99,f=-5.6!) USER MOD Single : A 520 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 522 ASN : amide:sc= -0.261 K(o=-0.26,f=-0.94) USER MOD Single : A 526 THR OG1 : rot 180:sc= 0 USER MOD Single : A 529 GLN : amide:sc= -1.59 K(o=-1.6,f=-8.7!) USER MOD Single : A 534 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 537 GLN :FLIP amide:sc= -0.129 F(o=-1.3!,f=-0.13) USER MOD Single : A 538 HIS :FLIP no HD1:sc= -1.16 F(o=-2.4,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 52 N GLN A 502 -10.597 5.229 -1.495 1.00 0.00 N ATOM 53 CA GLN A 502 -9.266 4.713 -1.765 1.00 0.00 C ATOM 54 C GLN A 502 -9.366 3.281 -2.273 1.00 0.00 C ATOM 55 O GLN A 502 -10.318 2.571 -1.961 1.00 0.00 O ATOM 56 CB GLN A 502 -8.358 4.785 -0.529 1.00 0.00 C ATOM 57 CG GLN A 502 -8.876 4.005 0.671 1.00 0.00 C ATOM 58 CD GLN A 502 -9.884 4.779 1.497 1.00 0.00 C ATOM 59 OE1 GLN A 502 -9.673 6.078 1.642 1.00 0.00 O flip ATOM 60 NE2 GLN A 502 -10.820 4.202 2.040 1.00 0.00 N flip ATOM 0 HA GLN A 502 -8.811 5.341 -2.531 1.00 0.00 H new ATOM 0 HB2 GLN A 502 -7.371 4.408 -0.795 1.00 0.00 H new ATOM 0 HB3 GLN A 502 -8.234 5.830 -0.243 1.00 0.00 H new ATOM 0 HG2 GLN A 502 -9.335 3.079 0.324 1.00 0.00 H new ATOM 0 HG3 GLN A 502 -8.035 3.725 1.305 1.00 0.00 H new ATOM 0 HE21 GLN A 502 -10.949 3.199 1.904 1.00 0.00 H new ATOM 0 HE22 GLN A 502 -11.469 4.725 2.628 1.00 0.00 H new ATOM 69 N SER A 503 -8.399 2.876 -3.073 1.00 0.00 N ATOM 70 CA SER A 503 -8.395 1.546 -3.647 1.00 0.00 C ATOM 71 C SER A 503 -7.059 0.850 -3.405 1.00 0.00 C ATOM 72 O SER A 503 -6.001 1.449 -3.597 1.00 0.00 O ATOM 73 CB SER A 503 -8.683 1.654 -5.143 1.00 0.00 C ATOM 74 OG SER A 503 -7.993 2.757 -5.707 1.00 0.00 O ATOM 0 H SER A 503 -7.602 3.453 -3.341 1.00 0.00 H new ATOM 0 HA SER A 503 -9.167 0.945 -3.168 1.00 0.00 H new ATOM 0 HB2 SER A 503 -8.381 0.734 -5.644 1.00 0.00 H new ATOM 0 HB3 SER A 503 -9.755 1.768 -5.305 1.00 0.00 H new ATOM 0 HG SER A 503 -8.188 2.809 -6.666 1.00 0.00 H new ATOM 80 N CYS A 504 -7.112 -0.410 -2.986 1.00 0.00 N ATOM 81 CA CYS A 504 -5.907 -1.185 -2.757 1.00 0.00 C ATOM 82 C CYS A 504 -5.126 -1.268 -4.055 1.00 0.00 C ATOM 83 O CYS A 504 -5.658 -1.688 -5.084 1.00 0.00 O ATOM 84 CB CYS A 504 -6.255 -2.596 -2.262 1.00 0.00 C ATOM 85 SG CYS A 504 -4.812 -3.633 -1.826 1.00 0.00 S ATOM 0 H CYS A 504 -7.979 -0.913 -2.799 1.00 0.00 H new ATOM 0 HA CYS A 504 -5.305 -0.697 -1.990 1.00 0.00 H new ATOM 0 HB2 CYS A 504 -6.901 -2.510 -1.388 1.00 0.00 H new ATOM 0 HB3 CYS A 504 -6.831 -3.105 -3.035 1.00 0.00 H new ATOM 0 HG CYS A 504 -5.012 -4.850 -2.238 1.00 0.00 H new ATOM 90 N VAL A 505 -3.874 -0.840 -4.001 1.00 0.00 N ATOM 91 CA VAL A 505 -3.007 -0.850 -5.168 1.00 0.00 C ATOM 92 C VAL A 505 -2.813 -2.274 -5.689 1.00 0.00 C ATOM 93 O VAL A 505 -2.379 -2.483 -6.821 1.00 0.00 O ATOM 94 CB VAL A 505 -1.638 -0.204 -4.840 1.00 0.00 C ATOM 95 CG1 VAL A 505 -0.836 -1.074 -3.884 1.00 0.00 C ATOM 96 CG2 VAL A 505 -0.850 0.083 -6.109 1.00 0.00 C ATOM 0 H VAL A 505 -3.434 -0.479 -3.155 1.00 0.00 H new ATOM 0 HA VAL A 505 -3.488 -0.261 -5.949 1.00 0.00 H new ATOM 0 HB VAL A 505 -1.830 0.747 -4.344 1.00 0.00 H new ATOM 0 HG11 VAL A 505 0.120 -0.596 -3.672 1.00 0.00 H new ATOM 0 HG12 VAL A 505 -1.392 -1.202 -2.955 1.00 0.00 H new ATOM 0 HG13 VAL A 505 -0.661 -2.049 -4.339 1.00 0.00 H new ATOM 0 HG21 VAL A 505 0.107 0.536 -5.849 1.00 0.00 H new ATOM 0 HG22 VAL A 505 -0.676 -0.849 -6.647 1.00 0.00 H new ATOM 0 HG23 VAL A 505 -1.415 0.767 -6.742 1.00 0.00 H new ATOM 106 N ASN A 506 -3.160 -3.253 -4.862 1.00 0.00 N ATOM 107 CA ASN A 506 -3.012 -4.645 -5.232 1.00 0.00 C ATOM 108 C ASN A 506 -4.349 -5.241 -5.663 1.00 0.00 C ATOM 109 O ASN A 506 -4.388 -6.141 -6.501 1.00 0.00 O ATOM 110 CB ASN A 506 -2.422 -5.431 -4.054 1.00 0.00 C ATOM 111 CG ASN A 506 -2.156 -6.886 -4.388 1.00 0.00 C ATOM 112 OD1 ASN A 506 -1.121 -7.220 -4.959 1.00 0.00 O ATOM 113 ND2 ASN A 506 -3.067 -7.764 -4.008 1.00 0.00 N ATOM 0 H ASN A 506 -3.546 -3.102 -3.930 1.00 0.00 H new ATOM 0 HA ASN A 506 -2.332 -4.712 -6.081 1.00 0.00 H new ATOM 0 HB2 ASN A 506 -1.491 -4.960 -3.740 1.00 0.00 H new ATOM 0 HB3 ASN A 506 -3.108 -5.377 -3.208 1.00 0.00 H new ATOM 0 HD21 ASN A 506 -2.923 -8.758 -4.186 1.00 0.00 H new ATOM 0 HD22 ASN A 506 -3.914 -7.448 -3.536 1.00 0.00 H new ATOM 120 N CYS A 507 -5.447 -4.720 -5.119 1.00 0.00 N ATOM 121 CA CYS A 507 -6.757 -5.298 -5.379 1.00 0.00 C ATOM 122 C CYS A 507 -7.780 -4.248 -5.837 1.00 0.00 C ATOM 123 O CYS A 507 -7.956 -4.035 -7.041 1.00 0.00 O ATOM 124 CB CYS A 507 -7.255 -6.018 -4.132 1.00 0.00 C ATOM 125 SG CYS A 507 -5.946 -6.902 -3.230 1.00 0.00 S ATOM 0 H CYS A 507 -5.453 -3.907 -4.502 1.00 0.00 H new ATOM 0 HA CYS A 507 -6.648 -6.010 -6.197 1.00 0.00 H new ATOM 0 HB2 CYS A 507 -7.718 -5.292 -3.464 1.00 0.00 H new ATOM 0 HB3 CYS A 507 -8.031 -6.728 -4.418 1.00 0.00 H new ATOM 0 HG CYS A 507 -6.456 -7.483 -2.185 1.00 0.00 H new ATOM 130 N GLY A 508 -8.438 -3.581 -4.886 1.00 0.00 N ATOM 131 CA GLY A 508 -9.515 -2.663 -5.237 1.00 0.00 C ATOM 132 C GLY A 508 -9.952 -1.772 -4.082 1.00 0.00 C ATOM 133 O GLY A 508 -9.320 -1.762 -3.030 1.00 0.00 O ATOM 0 H GLY A 508 -8.247 -3.659 -3.887 1.00 0.00 H new ATOM 0 HA2 GLY A 508 -9.191 -2.036 -6.067 1.00 0.00 H new ATOM 0 HA3 GLY A 508 -10.372 -3.238 -5.587 1.00 0.00 H new ATOM 137 N ARG A 509 -11.053 -1.043 -4.290 1.00 0.00 N ATOM 138 CA ARG A 509 -11.550 -0.005 -3.360 1.00 0.00 C ATOM 139 C ARG A 509 -11.760 -0.475 -1.919 1.00 0.00 C ATOM 140 O ARG A 509 -12.010 0.343 -1.035 1.00 0.00 O ATOM 141 CB ARG A 509 -12.875 0.545 -3.865 1.00 0.00 C ATOM 142 CG ARG A 509 -12.789 1.277 -5.188 1.00 0.00 C ATOM 143 CD ARG A 509 -14.176 1.627 -5.683 1.00 0.00 C ATOM 144 NE ARG A 509 -14.148 2.399 -6.922 1.00 0.00 N ATOM 145 CZ ARG A 509 -15.191 2.523 -7.740 1.00 0.00 C ATOM 146 NH1 ARG A 509 -16.345 1.934 -7.443 1.00 0.00 N ATOM 147 NH2 ARG A 509 -15.085 3.245 -8.847 1.00 0.00 N ATOM 0 H ARG A 509 -11.637 -1.153 -5.119 1.00 0.00 H new ATOM 0 HA ARG A 509 -10.765 0.751 -3.338 1.00 0.00 H new ATOM 0 HB2 ARG A 509 -13.581 -0.279 -3.966 1.00 0.00 H new ATOM 0 HB3 ARG A 509 -13.282 1.223 -3.115 1.00 0.00 H new ATOM 0 HG2 ARG A 509 -12.197 2.185 -5.072 1.00 0.00 H new ATOM 0 HG3 ARG A 509 -12.279 0.655 -5.923 1.00 0.00 H new ATOM 0 HD2 ARG A 509 -14.744 0.710 -5.842 1.00 0.00 H new ATOM 0 HD3 ARG A 509 -14.700 2.197 -4.915 1.00 0.00 H new ATOM 0 HE ARG A 509 -13.280 2.870 -7.175 1.00 0.00 H new ATOM 0 HH11 ARG A 509 -16.432 1.386 -6.587 1.00 0.00 H new ATOM 0 HH12 ARG A 509 -17.143 2.030 -8.071 1.00 0.00 H new ATOM 0 HH21 ARG A 509 -14.204 3.706 -9.073 1.00 0.00 H new ATOM 0 HH22 ARG A 509 -15.885 3.339 -9.473 1.00 0.00 H new ATOM 161 N GLU A 510 -11.689 -1.770 -1.684 1.00 0.00 N ATOM 162 CA GLU A 510 -11.841 -2.318 -0.336 1.00 0.00 C ATOM 163 C GLU A 510 -10.708 -1.864 0.601 1.00 0.00 C ATOM 164 O GLU A 510 -10.666 -2.243 1.772 1.00 0.00 O ATOM 165 CB GLU A 510 -11.937 -3.844 -0.386 1.00 0.00 C ATOM 166 CG GLU A 510 -12.511 -4.460 0.880 1.00 0.00 C ATOM 167 CD GLU A 510 -12.878 -5.914 0.705 1.00 0.00 C ATOM 168 OE1 GLU A 510 -13.924 -6.193 0.084 1.00 0.00 O ATOM 169 OE2 GLU A 510 -12.139 -6.789 1.201 1.00 0.00 O ATOM 0 H GLU A 510 -11.527 -2.471 -2.407 1.00 0.00 H new ATOM 0 HA GLU A 510 -12.771 -1.926 0.077 1.00 0.00 H new ATOM 0 HB2 GLU A 510 -12.558 -4.133 -1.234 1.00 0.00 H new ATOM 0 HB3 GLU A 510 -10.944 -4.257 -0.563 1.00 0.00 H new ATOM 0 HG2 GLU A 510 -11.784 -4.368 1.686 1.00 0.00 H new ATOM 0 HG3 GLU A 510 -13.396 -3.900 1.183 1.00 0.00 H new ATOM 176 N ALA A 511 -9.781 -1.080 0.054 1.00 0.00 N ATOM 177 CA ALA A 511 -8.660 -0.525 0.808 1.00 0.00 C ATOM 178 C ALA A 511 -9.090 0.044 2.160 1.00 0.00 C ATOM 179 O ALA A 511 -9.901 0.970 2.234 1.00 0.00 O ATOM 180 CB ALA A 511 -7.977 0.558 -0.006 1.00 0.00 C ATOM 0 H ALA A 511 -9.787 -0.811 -0.930 1.00 0.00 H new ATOM 0 HA ALA A 511 -7.966 -1.343 1.003 1.00 0.00 H new ATOM 0 HB1 ALA A 511 -7.142 0.968 0.562 1.00 0.00 H new ATOM 0 HB2 ALA A 511 -7.607 0.133 -0.939 1.00 0.00 H new ATOM 0 HB3 ALA A 511 -8.690 1.352 -0.226 1.00 0.00 H new ATOM 186 N MET A 512 -8.527 -0.512 3.224 1.00 0.00 N ATOM 187 CA MET A 512 -8.857 -0.089 4.575 1.00 0.00 C ATOM 188 C MET A 512 -7.591 0.263 5.357 1.00 0.00 C ATOM 189 O MET A 512 -7.642 0.993 6.348 1.00 0.00 O ATOM 190 CB MET A 512 -9.631 -1.198 5.301 1.00 0.00 C ATOM 191 CG MET A 512 -10.066 -0.826 6.712 1.00 0.00 C ATOM 192 SD MET A 512 -10.872 -2.189 7.577 1.00 0.00 S ATOM 193 CE MET A 512 -11.261 -1.406 9.142 1.00 0.00 C ATOM 0 H MET A 512 -7.836 -1.261 3.175 1.00 0.00 H new ATOM 0 HA MET A 512 -9.483 0.801 4.513 1.00 0.00 H new ATOM 0 HB2 MET A 512 -10.514 -1.455 4.715 1.00 0.00 H new ATOM 0 HB3 MET A 512 -9.008 -2.091 5.347 1.00 0.00 H new ATOM 0 HG2 MET A 512 -9.195 -0.504 7.283 1.00 0.00 H new ATOM 0 HG3 MET A 512 -10.748 0.023 6.665 1.00 0.00 H new ATOM 0 HE1 MET A 512 -11.765 -2.122 9.792 1.00 0.00 H new ATOM 0 HE2 MET A 512 -10.341 -1.069 9.619 1.00 0.00 H new ATOM 0 HE3 MET A 512 -11.914 -0.551 8.969 1.00 0.00 H new ATOM 203 N SER A 513 -6.450 -0.256 4.918 1.00 0.00 N ATOM 204 CA SER A 513 -5.204 -0.017 5.630 1.00 0.00 C ATOM 205 C SER A 513 -4.163 0.621 4.718 1.00 0.00 C ATOM 206 O SER A 513 -4.098 0.337 3.524 1.00 0.00 O ATOM 207 CB SER A 513 -4.676 -1.312 6.255 1.00 0.00 C ATOM 208 OG SER A 513 -5.639 -1.884 7.124 1.00 0.00 O ATOM 0 H SER A 513 -6.363 -0.837 4.084 1.00 0.00 H new ATOM 0 HA SER A 513 -5.408 0.686 6.438 1.00 0.00 H new ATOM 0 HB2 SER A 513 -4.422 -2.023 5.469 1.00 0.00 H new ATOM 0 HB3 SER A 513 -3.759 -1.106 6.807 1.00 0.00 H new ATOM 0 HG SER A 513 -5.281 -2.711 7.510 1.00 0.00 H new ATOM 214 N GLU A 514 -3.362 1.493 5.299 1.00 0.00 N ATOM 215 CA GLU A 514 -2.356 2.235 4.563 1.00 0.00 C ATOM 216 C GLU A 514 -0.962 1.767 4.952 1.00 0.00 C ATOM 217 O GLU A 514 -0.786 1.112 5.983 1.00 0.00 O ATOM 218 CB GLU A 514 -2.519 3.729 4.862 1.00 0.00 C ATOM 219 CG GLU A 514 -2.440 4.073 6.340 1.00 0.00 C ATOM 220 CD GLU A 514 -2.878 5.492 6.626 1.00 0.00 C ATOM 221 OE1 GLU A 514 -2.277 6.432 6.067 1.00 0.00 O ATOM 222 OE2 GLU A 514 -3.846 5.679 7.386 1.00 0.00 O ATOM 0 H GLU A 514 -3.390 1.707 6.296 1.00 0.00 H new ATOM 0 HA GLU A 514 -2.486 2.061 3.495 1.00 0.00 H new ATOM 0 HB2 GLU A 514 -1.747 4.283 4.328 1.00 0.00 H new ATOM 0 HB3 GLU A 514 -3.480 4.065 4.472 1.00 0.00 H new ATOM 0 HG2 GLU A 514 -3.065 3.382 6.905 1.00 0.00 H new ATOM 0 HG3 GLU A 514 -1.416 3.934 6.688 1.00 0.00 H new ATOM 229 N CYS A 515 0.019 2.096 4.126 1.00 0.00 N ATOM 230 CA CYS A 515 1.408 1.819 4.439 1.00 0.00 C ATOM 231 C CYS A 515 1.897 2.792 5.497 1.00 0.00 C ATOM 232 O CYS A 515 1.801 4.011 5.342 1.00 0.00 O ATOM 233 CB CYS A 515 2.293 1.925 3.183 1.00 0.00 C ATOM 234 SG CYS A 515 4.055 2.278 3.536 1.00 0.00 S ATOM 0 H CYS A 515 -0.125 2.558 3.228 1.00 0.00 H new ATOM 0 HA CYS A 515 1.477 0.799 4.818 1.00 0.00 H new ATOM 0 HB2 CYS A 515 2.226 0.991 2.625 1.00 0.00 H new ATOM 0 HB3 CYS A 515 1.898 2.711 2.539 1.00 0.00 H new ATOM 0 HG CYS A 515 4.515 3.116 2.655 1.00 0.00 H new ATOM 239 N THR A 516 2.356 2.248 6.618 1.00 0.00 N ATOM 240 CA THR A 516 3.118 3.014 7.568 1.00 0.00 C ATOM 241 C THR A 516 4.543 3.127 7.046 1.00 0.00 C ATOM 242 O THR A 516 5.249 2.126 6.896 1.00 0.00 O ATOM 243 CB THR A 516 3.093 2.351 8.954 1.00 0.00 C ATOM 244 OG1 THR A 516 1.733 2.086 9.326 1.00 0.00 O ATOM 245 CG2 THR A 516 3.743 3.245 9.998 1.00 0.00 C ATOM 0 H THR A 516 2.207 1.274 6.882 1.00 0.00 H new ATOM 0 HA THR A 516 2.682 4.007 7.681 1.00 0.00 H new ATOM 0 HB THR A 516 3.656 1.419 8.905 1.00 0.00 H new ATOM 0 HG1 THR A 516 1.712 1.661 10.209 1.00 0.00 H new ATOM 0 HG21 THR A 516 3.712 2.752 10.970 1.00 0.00 H new ATOM 0 HG22 THR A 516 4.780 3.434 9.720 1.00 0.00 H new ATOM 0 HG23 THR A 516 3.204 4.191 10.054 1.00 0.00 H new ATOM 253 N GLY A 517 4.972 4.342 6.806 1.00 0.00 N ATOM 254 CA GLY A 517 6.190 4.561 6.062 1.00 0.00 C ATOM 255 C GLY A 517 5.974 5.589 4.984 1.00 0.00 C ATOM 256 O GLY A 517 6.661 6.606 4.951 1.00 0.00 O ATOM 0 H GLY A 517 4.499 5.192 7.113 1.00 0.00 H new ATOM 0 HA2 GLY A 517 6.980 4.893 6.736 1.00 0.00 H new ATOM 0 HA3 GLY A 517 6.524 3.624 5.617 1.00 0.00 H new ATOM 260 N CYS A 518 5.010 5.336 4.106 1.00 0.00 N ATOM 261 CA CYS A 518 4.581 6.344 3.157 1.00 0.00 C ATOM 262 C CYS A 518 3.075 6.261 2.994 1.00 0.00 C ATOM 263 O CYS A 518 2.498 5.184 3.031 1.00 0.00 O ATOM 264 CB CYS A 518 5.267 6.166 1.800 1.00 0.00 C ATOM 265 SG CYS A 518 4.559 4.834 0.777 1.00 0.00 S ATOM 0 H CYS A 518 4.516 4.446 4.035 1.00 0.00 H new ATOM 0 HA CYS A 518 4.862 7.325 3.541 1.00 0.00 H new ATOM 0 HB2 CYS A 518 5.206 7.104 1.249 1.00 0.00 H new ATOM 0 HB3 CYS A 518 6.325 5.960 1.964 1.00 0.00 H new ATOM 0 HG CYS A 518 3.475 4.386 1.338 1.00 0.00 H new ATOM 270 N HIS A 519 2.439 7.392 2.798 1.00 0.00 N ATOM 271 CA HIS A 519 0.996 7.412 2.665 1.00 0.00 C ATOM 272 C HIS A 519 0.627 7.739 1.233 1.00 0.00 C ATOM 273 O HIS A 519 -0.433 8.307 0.963 1.00 0.00 O ATOM 274 CB HIS A 519 0.375 8.432 3.627 1.00 0.00 C ATOM 275 CG HIS A 519 0.799 8.252 5.053 1.00 0.00 C ATOM 276 ND1 HIS A 519 0.078 7.524 5.974 1.00 0.00 N ATOM 277 CD2 HIS A 519 1.886 8.715 5.715 1.00 0.00 C ATOM 278 CE1 HIS A 519 0.701 7.548 7.136 1.00 0.00 C ATOM 279 NE2 HIS A 519 1.799 8.263 7.006 1.00 0.00 N ATOM 0 H HIS A 519 2.890 8.304 2.727 1.00 0.00 H new ATOM 0 HA HIS A 519 0.602 6.429 2.922 1.00 0.00 H new ATOM 0 HB2 HIS A 519 0.645 9.436 3.301 1.00 0.00 H new ATOM 0 HB3 HIS A 519 -0.711 8.359 3.568 1.00 0.00 H new ATOM 0 HD1 HIS A 519 -0.801 7.042 5.786 1.00 0.00 H new ATOM 0 HD2 HIS A 519 2.675 9.327 5.302 1.00 0.00 H new ATOM 0 HE1 HIS A 519 0.367 7.063 8.041 1.00 0.00 H new ATOM 288 N LYS A 520 1.510 7.372 0.310 1.00 0.00 N ATOM 289 CA LYS A 520 1.308 7.679 -1.092 1.00 0.00 C ATOM 290 C LYS A 520 0.464 6.602 -1.766 1.00 0.00 C ATOM 291 O LYS A 520 -0.127 6.842 -2.821 1.00 0.00 O ATOM 292 CB LYS A 520 2.661 7.830 -1.808 1.00 0.00 C ATOM 293 CG LYS A 520 3.399 6.515 -2.039 1.00 0.00 C ATOM 294 CD LYS A 520 4.829 6.739 -2.523 1.00 0.00 C ATOM 295 CE LYS A 520 4.885 7.609 -3.772 1.00 0.00 C ATOM 296 NZ LYS A 520 4.293 6.936 -4.958 1.00 0.00 N ATOM 0 H LYS A 520 2.370 6.862 0.512 1.00 0.00 H new ATOM 0 HA LYS A 520 0.771 8.625 -1.161 1.00 0.00 H new ATOM 0 HB2 LYS A 520 2.497 8.315 -2.770 1.00 0.00 H new ATOM 0 HB3 LYS A 520 3.298 8.492 -1.221 1.00 0.00 H new ATOM 0 HG2 LYS A 520 3.416 5.941 -1.112 1.00 0.00 H new ATOM 0 HG3 LYS A 520 2.857 5.919 -2.773 1.00 0.00 H new ATOM 0 HD2 LYS A 520 5.410 7.208 -1.729 1.00 0.00 H new ATOM 0 HD3 LYS A 520 5.295 5.776 -2.732 1.00 0.00 H new ATOM 0 HE2 LYS A 520 4.355 8.543 -3.585 1.00 0.00 H new ATOM 0 HE3 LYS A 520 5.922 7.868 -3.985 1.00 0.00 H new ATOM 0 HZ1 LYS A 520 4.355 7.567 -5.782 1.00 0.00 H new ATOM 0 HZ2 LYS A 520 4.814 6.058 -5.155 1.00 0.00 H new ATOM 0 HZ3 LYS A 520 3.296 6.711 -4.768 1.00 0.00 H new ATOM 310 N VAL A 521 0.397 5.415 -1.165 1.00 0.00 N ATOM 311 CA VAL A 521 -0.430 4.331 -1.681 1.00 0.00 C ATOM 312 C VAL A 521 -1.243 3.708 -0.553 1.00 0.00 C ATOM 313 O VAL A 521 -0.916 3.863 0.623 1.00 0.00 O ATOM 314 CB VAL A 521 0.404 3.221 -2.362 1.00 0.00 C ATOM 315 CG1 VAL A 521 1.151 3.758 -3.574 1.00 0.00 C ATOM 316 CG2 VAL A 521 1.374 2.595 -1.375 1.00 0.00 C ATOM 0 H VAL A 521 0.910 5.181 -0.315 1.00 0.00 H new ATOM 0 HA VAL A 521 -1.087 4.771 -2.431 1.00 0.00 H new ATOM 0 HB VAL A 521 -0.286 2.451 -2.706 1.00 0.00 H new ATOM 0 HG11 VAL A 521 1.728 2.954 -4.031 1.00 0.00 H new ATOM 0 HG12 VAL A 521 0.436 4.149 -4.298 1.00 0.00 H new ATOM 0 HG13 VAL A 521 1.825 4.556 -3.262 1.00 0.00 H new ATOM 0 HG21 VAL A 521 1.950 1.817 -1.875 1.00 0.00 H new ATOM 0 HG22 VAL A 521 2.051 3.360 -0.995 1.00 0.00 H new ATOM 0 HG23 VAL A 521 0.818 2.158 -0.546 1.00 0.00 H new ATOM 326 N ASN A 522 -2.305 3.018 -0.922 1.00 0.00 N ATOM 327 CA ASN A 522 -3.166 2.372 0.056 1.00 0.00 C ATOM 328 C ASN A 522 -3.402 0.909 -0.302 1.00 0.00 C ATOM 329 O ASN A 522 -3.349 0.524 -1.472 1.00 0.00 O ATOM 330 CB ASN A 522 -4.506 3.108 0.177 1.00 0.00 C ATOM 331 CG ASN A 522 -4.784 4.021 -1.001 1.00 0.00 C ATOM 332 OD1 ASN A 522 -4.544 5.223 -0.939 1.00 0.00 O ATOM 333 ND2 ASN A 522 -5.257 3.453 -2.092 1.00 0.00 N ATOM 0 H ASN A 522 -2.594 2.889 -1.892 1.00 0.00 H new ATOM 0 HA ASN A 522 -2.658 2.413 1.020 1.00 0.00 H new ATOM 0 HB2 ASN A 522 -5.310 2.377 0.262 1.00 0.00 H new ATOM 0 HB3 ASN A 522 -4.511 3.696 1.095 1.00 0.00 H new ATOM 0 HD21 ASN A 522 -5.436 4.016 -2.924 1.00 0.00 H new ATOM 0 HD22 ASN A 522 -5.444 2.450 -2.105 1.00 0.00 H new ATOM 340 N TYR A 523 -3.673 0.113 0.721 1.00 0.00 N ATOM 341 CA TYR A 523 -3.871 -1.323 0.564 1.00 0.00 C ATOM 342 C TYR A 523 -5.200 -1.720 1.194 1.00 0.00 C ATOM 343 O TYR A 523 -5.889 -0.878 1.766 1.00 0.00 O ATOM 344 CB TYR A 523 -2.735 -2.103 1.237 1.00 0.00 C ATOM 345 CG TYR A 523 -1.354 -1.820 0.684 1.00 0.00 C ATOM 346 CD1 TYR A 523 -0.583 -0.778 1.184 1.00 0.00 C ATOM 347 CD2 TYR A 523 -0.815 -2.607 -0.326 1.00 0.00 C ATOM 348 CE1 TYR A 523 0.683 -0.529 0.689 1.00 0.00 C ATOM 349 CE2 TYR A 523 0.451 -2.359 -0.824 1.00 0.00 C ATOM 350 CZ TYR A 523 1.193 -1.320 -0.314 1.00 0.00 C ATOM 351 OH TYR A 523 2.455 -1.076 -0.794 1.00 0.00 O ATOM 0 H TYR A 523 -3.762 0.442 1.682 1.00 0.00 H new ATOM 0 HA TYR A 523 -3.876 -1.562 -0.499 1.00 0.00 H new ATOM 0 HB2 TYR A 523 -2.738 -1.874 2.303 1.00 0.00 H new ATOM 0 HB3 TYR A 523 -2.938 -3.169 1.140 1.00 0.00 H new ATOM 0 HD1 TYR A 523 -0.979 -0.153 1.971 1.00 0.00 H new ATOM 0 HD2 TYR A 523 -1.394 -3.425 -0.728 1.00 0.00 H new ATOM 0 HE1 TYR A 523 1.270 0.284 1.089 1.00 0.00 H new ATOM 0 HE2 TYR A 523 0.855 -2.979 -1.610 1.00 0.00 H new ATOM 0 HH TYR A 523 2.625 -1.647 -1.572 1.00 0.00 H new ATOM 361 N CYS A 524 -5.547 -3.002 1.141 1.00 0.00 N ATOM 362 CA CYS A 524 -6.840 -3.438 1.651 1.00 0.00 C ATOM 363 C CYS A 524 -6.648 -4.466 2.760 1.00 0.00 C ATOM 364 O CYS A 524 -7.597 -4.838 3.455 1.00 0.00 O ATOM 365 CB CYS A 524 -7.746 -3.976 0.526 1.00 0.00 C ATOM 366 SG CYS A 524 -7.410 -5.677 -0.041 1.00 0.00 S ATOM 0 H CYS A 524 -4.962 -3.745 0.757 1.00 0.00 H new ATOM 0 HA CYS A 524 -7.349 -2.572 2.073 1.00 0.00 H new ATOM 0 HB2 CYS A 524 -8.780 -3.927 0.867 1.00 0.00 H new ATOM 0 HB3 CYS A 524 -7.661 -3.307 -0.330 1.00 0.00 H new ATOM 0 HG CYS A 524 -6.130 -5.900 -0.010 1.00 0.00 H new ATOM 371 N SER A 525 -5.405 -4.903 2.937 1.00 0.00 N ATOM 372 CA SER A 525 -5.049 -5.796 4.022 1.00 0.00 C ATOM 373 C SER A 525 -3.584 -5.592 4.379 1.00 0.00 C ATOM 374 O SER A 525 -2.834 -4.995 3.600 1.00 0.00 O ATOM 375 CB SER A 525 -5.293 -7.256 3.633 1.00 0.00 C ATOM 376 OG SER A 525 -4.376 -7.693 2.640 1.00 0.00 O ATOM 0 H SER A 525 -4.624 -4.647 2.333 1.00 0.00 H new ATOM 0 HA SER A 525 -5.675 -5.567 4.884 1.00 0.00 H new ATOM 0 HB2 SER A 525 -5.202 -7.888 4.516 1.00 0.00 H new ATOM 0 HB3 SER A 525 -6.312 -7.369 3.263 1.00 0.00 H new ATOM 0 HG SER A 525 -4.612 -7.292 1.777 1.00 0.00 H new ATOM 382 N THR A 526 -3.174 -6.079 5.541 1.00 0.00 N ATOM 383 CA THR A 526 -1.774 -6.027 5.927 1.00 0.00 C ATOM 384 C THR A 526 -0.963 -6.951 5.024 1.00 0.00 C ATOM 385 O THR A 526 0.224 -6.724 4.773 1.00 0.00 O ATOM 386 CB THR A 526 -1.591 -6.447 7.398 1.00 0.00 C ATOM 387 OG1 THR A 526 -2.564 -5.782 8.214 1.00 0.00 O ATOM 388 CG2 THR A 526 -0.194 -6.107 7.893 1.00 0.00 C ATOM 0 H THR A 526 -3.789 -6.513 6.230 1.00 0.00 H new ATOM 0 HA THR A 526 -1.423 -5.001 5.818 1.00 0.00 H new ATOM 0 HB THR A 526 -1.727 -7.526 7.465 1.00 0.00 H new ATOM 0 HG1 THR A 526 -2.447 -6.052 9.149 1.00 0.00 H new ATOM 0 HG21 THR A 526 -0.092 -6.414 8.934 1.00 0.00 H new ATOM 0 HG22 THR A 526 0.545 -6.631 7.286 1.00 0.00 H new ATOM 0 HG23 THR A 526 -0.032 -5.032 7.814 1.00 0.00 H new ATOM 396 N PHE A 527 -1.626 -7.991 4.528 1.00 0.00 N ATOM 397 CA PHE A 527 -1.014 -8.923 3.600 1.00 0.00 C ATOM 398 C PHE A 527 -0.600 -8.222 2.312 1.00 0.00 C ATOM 399 O PHE A 527 0.528 -8.395 1.851 1.00 0.00 O ATOM 400 CB PHE A 527 -1.967 -10.078 3.293 1.00 0.00 C ATOM 401 CG PHE A 527 -1.476 -10.971 2.194 1.00 0.00 C ATOM 402 CD1 PHE A 527 -0.543 -11.960 2.449 1.00 0.00 C ATOM 403 CD2 PHE A 527 -1.938 -10.807 0.901 1.00 0.00 C ATOM 404 CE1 PHE A 527 -0.082 -12.771 1.434 1.00 0.00 C ATOM 405 CE2 PHE A 527 -1.480 -11.612 -0.118 1.00 0.00 C ATOM 406 CZ PHE A 527 -0.551 -12.598 0.147 1.00 0.00 C ATOM 0 H PHE A 527 -2.596 -8.207 4.759 1.00 0.00 H new ATOM 0 HA PHE A 527 -0.117 -9.325 4.071 1.00 0.00 H new ATOM 0 HB2 PHE A 527 -2.113 -10.670 4.196 1.00 0.00 H new ATOM 0 HB3 PHE A 527 -2.941 -9.674 3.016 1.00 0.00 H new ATOM 0 HD1 PHE A 527 -0.172 -12.098 3.454 1.00 0.00 H new ATOM 0 HD2 PHE A 527 -2.666 -10.039 0.688 1.00 0.00 H new ATOM 0 HE1 PHE A 527 0.645 -13.541 1.645 1.00 0.00 H new ATOM 0 HE2 PHE A 527 -1.847 -11.472 -1.124 1.00 0.00 H new ATOM 0 HZ PHE A 527 -0.192 -13.232 -0.650 1.00 0.00 H new ATOM 416 N CYS A 528 -1.505 -7.425 1.736 1.00 0.00 N ATOM 417 CA CYS A 528 -1.203 -6.724 0.493 1.00 0.00 C ATOM 418 C CYS A 528 -0.009 -5.809 0.702 1.00 0.00 C ATOM 419 O CYS A 528 0.832 -5.660 -0.181 1.00 0.00 O ATOM 420 CB CYS A 528 -2.406 -5.920 -0.002 1.00 0.00 C ATOM 421 SG CYS A 528 -3.940 -6.885 -0.105 1.00 0.00 S ATOM 0 H CYS A 528 -2.439 -7.253 2.107 1.00 0.00 H new ATOM 0 HA CYS A 528 -0.965 -7.466 -0.270 1.00 0.00 H new ATOM 0 HB2 CYS A 528 -2.565 -5.073 0.666 1.00 0.00 H new ATOM 0 HB3 CYS A 528 -2.178 -5.511 -0.986 1.00 0.00 H new ATOM 0 HG CYS A 528 -4.467 -6.738 -1.284 1.00 0.00 H new ATOM 426 N GLN A 529 0.064 -5.216 1.889 1.00 0.00 N ATOM 427 CA GLN A 529 1.185 -4.363 2.241 1.00 0.00 C ATOM 428 C GLN A 529 2.485 -5.168 2.187 1.00 0.00 C ATOM 429 O GLN A 529 3.476 -4.738 1.599 1.00 0.00 O ATOM 430 CB GLN A 529 0.984 -3.761 3.643 1.00 0.00 C ATOM 431 CG GLN A 529 2.267 -3.252 4.281 1.00 0.00 C ATOM 432 CD GLN A 529 2.722 -1.942 3.680 1.00 0.00 C ATOM 433 OE1 GLN A 529 1.907 -1.123 3.287 1.00 0.00 O ATOM 434 NE2 GLN A 529 4.026 -1.745 3.583 1.00 0.00 N ATOM 0 H GLN A 529 -0.641 -5.312 2.620 1.00 0.00 H new ATOM 0 HA GLN A 529 1.245 -3.545 1.524 1.00 0.00 H new ATOM 0 HB2 GLN A 529 0.271 -2.939 3.577 1.00 0.00 H new ATOM 0 HB3 GLN A 529 0.541 -4.516 4.292 1.00 0.00 H new ATOM 0 HG2 GLN A 529 2.112 -3.124 5.352 1.00 0.00 H new ATOM 0 HG3 GLN A 529 3.052 -3.998 4.159 1.00 0.00 H new ATOM 0 HE21 GLN A 529 4.676 -2.454 3.923 1.00 0.00 H new ATOM 0 HE22 GLN A 529 4.382 -0.884 3.168 1.00 0.00 H new ATOM 443 N ARG A 530 2.470 -6.347 2.804 1.00 0.00 N ATOM 444 CA ARG A 530 3.670 -7.170 2.884 1.00 0.00 C ATOM 445 C ARG A 530 4.045 -7.807 1.544 1.00 0.00 C ATOM 446 O ARG A 530 5.227 -7.933 1.234 1.00 0.00 O ATOM 447 CB ARG A 530 3.541 -8.244 3.962 1.00 0.00 C ATOM 448 CG ARG A 530 3.546 -7.702 5.379 1.00 0.00 C ATOM 449 CD ARG A 530 4.746 -6.800 5.630 1.00 0.00 C ATOM 450 NE ARG A 530 6.006 -7.412 5.203 1.00 0.00 N ATOM 451 CZ ARG A 530 7.199 -7.072 5.682 1.00 0.00 C ATOM 452 NH1 ARG A 530 7.294 -6.220 6.695 1.00 0.00 N ATOM 453 NH2 ARG A 530 8.293 -7.614 5.167 1.00 0.00 N ATOM 0 H ARG A 530 1.647 -6.750 3.252 1.00 0.00 H new ATOM 0 HA ARG A 530 4.479 -6.493 3.158 1.00 0.00 H new ATOM 0 HB2 ARG A 530 2.616 -8.798 3.799 1.00 0.00 H new ATOM 0 HB3 ARG A 530 4.361 -8.954 3.853 1.00 0.00 H new ATOM 0 HG2 ARG A 530 2.627 -7.144 5.559 1.00 0.00 H new ATOM 0 HG3 ARG A 530 3.559 -8.531 6.086 1.00 0.00 H new ATOM 0 HD2 ARG A 530 4.605 -5.858 5.100 1.00 0.00 H new ATOM 0 HD3 ARG A 530 4.803 -6.563 6.692 1.00 0.00 H new ATOM 0 HE ARG A 530 5.966 -8.144 4.494 1.00 0.00 H new ATOM 0 HH11 ARG A 530 6.450 -5.824 7.109 1.00 0.00 H new ATOM 0 HH12 ARG A 530 8.211 -5.962 7.060 1.00 0.00 H new ATOM 0 HH21 ARG A 530 8.218 -8.289 4.406 1.00 0.00 H new ATOM 0 HH22 ARG A 530 9.210 -7.356 5.531 1.00 0.00 H new ATOM 467 N LYS A 531 3.060 -8.230 0.755 1.00 0.00 N ATOM 468 CA LYS A 531 3.366 -8.848 -0.535 1.00 0.00 C ATOM 469 C LYS A 531 3.924 -7.817 -1.503 1.00 0.00 C ATOM 470 O LYS A 531 4.830 -8.105 -2.285 1.00 0.00 O ATOM 471 CB LYS A 531 2.146 -9.582 -1.136 1.00 0.00 C ATOM 472 CG LYS A 531 0.898 -8.740 -1.423 1.00 0.00 C ATOM 473 CD LYS A 531 1.036 -7.853 -2.659 1.00 0.00 C ATOM 474 CE LYS A 531 1.437 -8.633 -3.906 1.00 0.00 C ATOM 475 NZ LYS A 531 1.654 -7.731 -5.072 1.00 0.00 N ATOM 0 H LYS A 531 2.067 -8.160 0.977 1.00 0.00 H new ATOM 0 HA LYS A 531 4.130 -9.605 -0.361 1.00 0.00 H new ATOM 0 HB2 LYS A 531 2.459 -10.052 -2.068 1.00 0.00 H new ATOM 0 HB3 LYS A 531 1.864 -10.384 -0.454 1.00 0.00 H new ATOM 0 HG2 LYS A 531 0.043 -9.404 -1.555 1.00 0.00 H new ATOM 0 HG3 LYS A 531 0.684 -8.113 -0.557 1.00 0.00 H new ATOM 0 HD2 LYS A 531 0.089 -7.345 -2.843 1.00 0.00 H new ATOM 0 HD3 LYS A 531 1.780 -7.081 -2.465 1.00 0.00 H new ATOM 0 HE2 LYS A 531 2.349 -9.196 -3.706 1.00 0.00 H new ATOM 0 HE3 LYS A 531 0.661 -9.359 -4.147 1.00 0.00 H new ATOM 0 HZ1 LYS A 531 2.039 -8.279 -5.868 1.00 0.00 H new ATOM 0 HZ2 LYS A 531 0.749 -7.302 -5.352 1.00 0.00 H new ATOM 0 HZ3 LYS A 531 2.326 -6.981 -4.811 1.00 0.00 H new ATOM 489 N ASP A 532 3.385 -6.613 -1.432 1.00 0.00 N ATOM 490 CA ASP A 532 3.828 -5.519 -2.285 1.00 0.00 C ATOM 491 C ASP A 532 5.191 -5.013 -1.844 1.00 0.00 C ATOM 492 O ASP A 532 5.881 -4.337 -2.596 1.00 0.00 O ATOM 493 CB ASP A 532 2.812 -4.376 -2.250 1.00 0.00 C ATOM 494 CG ASP A 532 3.018 -3.381 -3.378 1.00 0.00 C ATOM 495 OD1 ASP A 532 2.939 -3.797 -4.556 1.00 0.00 O ATOM 496 OD2 ASP A 532 3.234 -2.185 -3.091 1.00 0.00 O ATOM 0 H ASP A 532 2.634 -6.365 -0.788 1.00 0.00 H new ATOM 0 HA ASP A 532 3.909 -5.893 -3.306 1.00 0.00 H new ATOM 0 HB2 ASP A 532 1.805 -4.788 -2.312 1.00 0.00 H new ATOM 0 HB3 ASP A 532 2.886 -3.857 -1.294 1.00 0.00 H new ATOM 501 N TRP A 533 5.597 -5.414 -0.643 1.00 0.00 N ATOM 502 CA TRP A 533 6.828 -4.920 -0.040 1.00 0.00 C ATOM 503 C TRP A 533 8.039 -5.201 -0.923 1.00 0.00 C ATOM 504 O TRP A 533 8.996 -4.443 -0.929 1.00 0.00 O ATOM 505 CB TRP A 533 7.036 -5.539 1.343 1.00 0.00 C ATOM 506 CG TRP A 533 8.186 -4.931 2.080 1.00 0.00 C ATOM 507 CD1 TRP A 533 9.352 -5.546 2.438 1.00 0.00 C ATOM 508 CD2 TRP A 533 8.291 -3.575 2.528 1.00 0.00 C ATOM 509 NE1 TRP A 533 10.175 -4.656 3.082 1.00 0.00 N ATOM 510 CE2 TRP A 533 9.547 -3.440 3.149 1.00 0.00 C ATOM 511 CE3 TRP A 533 7.445 -2.459 2.465 1.00 0.00 C ATOM 512 CZ2 TRP A 533 9.981 -2.239 3.700 1.00 0.00 C ATOM 513 CZ3 TRP A 533 7.879 -1.266 3.014 1.00 0.00 C ATOM 514 CH2 TRP A 533 9.137 -1.164 3.623 1.00 0.00 C ATOM 0 H TRP A 533 5.087 -6.083 -0.066 1.00 0.00 H new ATOM 0 HA TRP A 533 6.729 -3.839 0.063 1.00 0.00 H new ATOM 0 HB2 TRP A 533 6.127 -5.417 1.932 1.00 0.00 H new ATOM 0 HB3 TRP A 533 7.204 -6.611 1.235 1.00 0.00 H new ATOM 0 HD1 TRP A 533 9.591 -6.581 2.243 1.00 0.00 H new ATOM 0 HE1 TRP A 533 11.103 -4.866 3.451 1.00 0.00 H new ATOM 0 HE3 TRP A 533 6.474 -2.529 1.997 1.00 0.00 H new ATOM 0 HZ2 TRP A 533 10.949 -2.157 4.172 1.00 0.00 H new ATOM 0 HZ3 TRP A 533 7.237 -0.398 2.973 1.00 0.00 H new ATOM 0 HH2 TRP A 533 9.447 -0.217 4.040 1.00 0.00 H new ATOM 525 N LYS A 534 7.988 -6.284 -1.674 1.00 0.00 N ATOM 526 CA LYS A 534 9.083 -6.649 -2.571 1.00 0.00 C ATOM 527 C LYS A 534 9.365 -5.539 -3.584 1.00 0.00 C ATOM 528 O LYS A 534 10.524 -5.214 -3.838 1.00 0.00 O ATOM 529 CB LYS A 534 8.783 -7.972 -3.280 1.00 0.00 C ATOM 530 CG LYS A 534 8.671 -9.152 -2.327 1.00 0.00 C ATOM 531 CD LYS A 534 8.279 -10.431 -3.052 1.00 0.00 C ATOM 532 CE LYS A 534 6.882 -10.334 -3.643 1.00 0.00 C ATOM 533 NZ LYS A 534 6.466 -11.598 -4.305 1.00 0.00 N ATOM 0 H LYS A 534 7.201 -6.932 -1.685 1.00 0.00 H new ATOM 0 HA LYS A 534 9.981 -6.780 -1.967 1.00 0.00 H new ATOM 0 HB2 LYS A 534 7.852 -7.874 -3.838 1.00 0.00 H new ATOM 0 HB3 LYS A 534 9.570 -8.174 -4.007 1.00 0.00 H new ATOM 0 HG2 LYS A 534 9.624 -9.300 -1.819 1.00 0.00 H new ATOM 0 HG3 LYS A 534 7.931 -8.929 -1.558 1.00 0.00 H new ATOM 0 HD2 LYS A 534 8.997 -10.634 -3.846 1.00 0.00 H new ATOM 0 HD3 LYS A 534 8.324 -11.271 -2.359 1.00 0.00 H new ATOM 0 HE2 LYS A 534 6.171 -10.088 -2.854 1.00 0.00 H new ATOM 0 HE3 LYS A 534 6.851 -9.519 -4.366 1.00 0.00 H new ATOM 0 HZ1 LYS A 534 5.508 -11.487 -4.694 1.00 0.00 H new ATOM 0 HZ2 LYS A 534 7.128 -11.821 -5.075 1.00 0.00 H new ATOM 0 HZ3 LYS A 534 6.470 -12.372 -3.610 1.00 0.00 H new ATOM 547 N ASP A 535 8.325 -4.941 -4.142 1.00 0.00 N ATOM 548 CA ASP A 535 8.518 -3.824 -5.064 1.00 0.00 C ATOM 549 C ASP A 535 8.450 -2.501 -4.311 1.00 0.00 C ATOM 550 O ASP A 535 9.150 -1.547 -4.611 1.00 0.00 O ATOM 551 CB ASP A 535 7.456 -3.832 -6.171 1.00 0.00 C ATOM 552 CG ASP A 535 7.436 -5.120 -6.967 1.00 0.00 C ATOM 553 OD1 ASP A 535 8.189 -5.225 -7.959 1.00 0.00 O ATOM 554 OD2 ASP A 535 6.663 -6.036 -6.604 1.00 0.00 O ATOM 0 H ASP A 535 7.352 -5.201 -3.979 1.00 0.00 H new ATOM 0 HA ASP A 535 9.501 -3.936 -5.521 1.00 0.00 H new ATOM 0 HB2 ASP A 535 6.474 -3.672 -5.725 1.00 0.00 H new ATOM 0 HB3 ASP A 535 7.639 -2.997 -6.847 1.00 0.00 H new ATOM 559 N HIS A 536 7.588 -2.461 -3.330 1.00 0.00 N ATOM 560 CA HIS A 536 7.322 -1.257 -2.576 1.00 0.00 C ATOM 561 C HIS A 536 8.524 -0.843 -1.746 1.00 0.00 C ATOM 562 O HIS A 536 8.765 0.336 -1.590 1.00 0.00 O ATOM 563 CB HIS A 536 6.115 -1.488 -1.671 1.00 0.00 C ATOM 564 CG HIS A 536 5.540 -0.239 -1.091 1.00 0.00 C ATOM 565 ND1 HIS A 536 4.930 0.740 -1.846 1.00 0.00 N ATOM 566 CD2 HIS A 536 5.463 0.173 0.201 1.00 0.00 C ATOM 567 CE1 HIS A 536 4.512 1.696 -1.007 1.00 0.00 C ATOM 568 NE2 HIS A 536 4.806 1.391 0.234 1.00 0.00 N ATOM 0 H HIS A 536 7.044 -3.269 -3.026 1.00 0.00 H new ATOM 0 HA HIS A 536 7.112 -0.449 -3.277 1.00 0.00 H new ATOM 0 HB2 HIS A 536 5.340 -2.001 -2.241 1.00 0.00 H new ATOM 0 HB3 HIS A 536 6.406 -2.153 -0.858 1.00 0.00 H new ATOM 0 HD2 HIS A 536 5.849 -0.360 1.058 1.00 0.00 H new ATOM 0 HE1 HIS A 536 4.001 2.598 -1.311 1.00 0.00 H new ATOM 0 HE2 HIS A 536 4.592 1.944 1.064 1.00 0.00 H new ATOM 576 N GLN A 537 9.287 -1.798 -1.227 1.00 0.00 N ATOM 577 CA GLN A 537 10.398 -1.460 -0.334 1.00 0.00 C ATOM 578 C GLN A 537 11.414 -0.543 -1.011 1.00 0.00 C ATOM 579 O GLN A 537 11.998 0.322 -0.360 1.00 0.00 O ATOM 580 CB GLN A 537 11.101 -2.713 0.188 1.00 0.00 C ATOM 581 CG GLN A 537 11.834 -3.503 -0.881 1.00 0.00 C ATOM 582 CD GLN A 537 12.398 -4.797 -0.339 1.00 0.00 C ATOM 583 OE1 GLN A 537 11.594 -5.844 -0.372 1.00 0.00 O flip ATOM 584 NE2 GLN A 537 13.536 -4.849 0.119 1.00 0.00 N flip ATOM 0 H GLN A 537 9.164 -2.795 -1.402 1.00 0.00 H new ATOM 0 HA GLN A 537 9.962 -0.926 0.511 1.00 0.00 H new ATOM 0 HB2 GLN A 537 11.812 -2.422 0.961 1.00 0.00 H new ATOM 0 HB3 GLN A 537 10.363 -3.360 0.661 1.00 0.00 H new ATOM 0 HG2 GLN A 537 11.152 -3.720 -1.703 1.00 0.00 H new ATOM 0 HG3 GLN A 537 12.643 -2.897 -1.289 1.00 0.00 H new ATOM 0 HE21 GLN A 537 14.122 -4.014 0.124 1.00 0.00 H new ATOM 0 HE22 GLN A 537 13.895 -5.727 0.494 1.00 0.00 H new ATOM 593 N HIS A 538 11.635 -0.727 -2.309 1.00 0.00 N ATOM 594 CA HIS A 538 12.608 0.098 -3.007 1.00 0.00 C ATOM 595 C HIS A 538 12.003 1.440 -3.407 1.00 0.00 C ATOM 596 O HIS A 538 12.729 2.413 -3.607 1.00 0.00 O ATOM 597 CB HIS A 538 13.218 -0.635 -4.218 1.00 0.00 C ATOM 598 CG HIS A 538 12.362 -0.682 -5.453 1.00 0.00 C ATOM 599 ND1 HIS A 538 11.536 -1.658 -5.900 1.00 0.00 N flip ATOM 600 CD2 HIS A 538 12.352 0.353 -6.352 1.00 0.00 C flip ATOM 601 CE1 HIS A 538 11.016 -1.223 -7.093 1.00 0.00 C flip ATOM 602 NE2 HIS A 538 11.530 -0.010 -7.319 1.00 0.00 N flip ATOM 0 H HIS A 538 11.164 -1.424 -2.886 1.00 0.00 H new ATOM 0 HA HIS A 538 13.426 0.297 -2.314 1.00 0.00 H new ATOM 0 HB2 HIS A 538 14.163 -0.154 -4.472 1.00 0.00 H new ATOM 0 HB3 HIS A 538 13.450 -1.658 -3.921 1.00 0.00 H new ATOM 0 HD2 HIS A 538 12.905 1.278 -6.283 1.00 0.00 H new ATOM 0 HE1 HIS A 538 10.325 -1.758 -7.727 1.00 0.00 H new ATOM 0 HE2 HIS A 538 11.314 0.563 -8.135 1.00 0.00 H new ATOM 610 N ILE A 539 10.676 1.505 -3.515 1.00 0.00 N ATOM 611 CA ILE A 539 10.017 2.759 -3.858 1.00 0.00 C ATOM 612 C ILE A 539 9.701 3.557 -2.588 1.00 0.00 C ATOM 613 O ILE A 539 9.925 4.767 -2.528 1.00 0.00 O ATOM 614 CB ILE A 539 8.732 2.517 -4.717 1.00 0.00 C ATOM 615 CG1 ILE A 539 7.485 2.196 -3.884 1.00 0.00 C ATOM 616 CG2 ILE A 539 8.977 1.397 -5.708 1.00 0.00 C ATOM 617 CD1 ILE A 539 6.696 3.419 -3.463 1.00 0.00 C ATOM 0 H ILE A 539 10.047 0.715 -3.372 1.00 0.00 H new ATOM 0 HA ILE A 539 10.701 3.347 -4.470 1.00 0.00 H new ATOM 0 HB ILE A 539 8.531 3.455 -5.235 1.00 0.00 H new ATOM 0 HG12 ILE A 539 6.835 1.537 -4.460 1.00 0.00 H new ATOM 0 HG13 ILE A 539 7.787 1.646 -2.993 1.00 0.00 H new ATOM 0 HG21 ILE A 539 8.078 1.234 -6.303 1.00 0.00 H new ATOM 0 HG22 ILE A 539 9.803 1.667 -6.366 1.00 0.00 H new ATOM 0 HG23 ILE A 539 9.226 0.483 -5.169 1.00 0.00 H new ATOM 0 HD11 ILE A 539 5.830 3.110 -2.878 1.00 0.00 H new ATOM 0 HD12 ILE A 539 7.328 4.070 -2.859 1.00 0.00 H new ATOM 0 HD13 ILE A 539 6.361 3.959 -4.349 1.00 0.00 H new ATOM 629 N CYS A 540 9.166 2.855 -1.600 1.00 0.00 N ATOM 630 CA CYS A 540 8.766 3.446 -0.341 1.00 0.00 C ATOM 631 C CYS A 540 9.910 4.250 0.265 1.00 0.00 C ATOM 632 O CYS A 540 10.998 3.728 0.526 1.00 0.00 O ATOM 633 CB CYS A 540 8.370 2.321 0.619 1.00 0.00 C ATOM 634 SG CYS A 540 7.433 2.859 2.078 1.00 0.00 S ATOM 0 H CYS A 540 8.998 1.850 -1.655 1.00 0.00 H new ATOM 0 HA CYS A 540 7.926 4.119 -0.510 1.00 0.00 H new ATOM 0 HB2 CYS A 540 7.775 1.589 0.073 1.00 0.00 H new ATOM 0 HB3 CYS A 540 9.274 1.812 0.953 1.00 0.00 H new ATOM 0 HG CYS A 540 6.395 3.544 1.699 1.00 0.00 H new ATOM 639 N GLY A 541 9.639 5.521 0.485 1.00 0.00 N ATOM 640 CA GLY A 541 10.648 6.415 0.999 1.00 0.00 C ATOM 641 C GLY A 541 10.533 7.792 0.396 1.00 0.00 C ATOM 642 O GLY A 541 10.770 8.796 1.068 1.00 0.00 O ATOM 0 H GLY A 541 8.731 5.953 0.316 1.00 0.00 H new ATOM 0 HA2 GLY A 541 10.555 6.484 2.083 1.00 0.00 H new ATOM 0 HA3 GLY A 541 11.637 6.007 0.789 1.00 0.00 H new