USER MOD reduce.3.24.130724 H: found=0, std=0, add=359, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 359 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 33 ASN : amide:sc= 0.0623 K(o=-0.34,f=-4.2!) USER MOD Set 1.2: A 36 ASN : amide:sc= -0.406 X(o=-0.34,f=-0.13) USER MOD Set 2.1: A 26 SER OG : rot -73:sc= -1.3! USER MOD Set 2.2: A 49 THR OG1 : rot 180:sc= 0 USER MOD Set 3.1: A 11 TYR OH : rot 180:sc= 0.174 USER MOD Set 3.2: A 13 LYS NZ :NH3+ 165:sc= 0.45 (180deg=0.0209) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot -120:sc= -0.86 USER MOD Single : A 20 TYR OH : rot 180:sc= -0.0868 USER MOD Single : A 28 ASN : amide:sc= -1.99 K(o=-2,f=-0.63) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot 100:sc= 0.0734 USER MOD Single : A 31 TYR OH : rot 180:sc= -0.619 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 ASN : amide:sc= -8.66! C(o=-8.7!,f=-18!) USER MOD Single : A 44 SER OG : rot -80:sc= -0.225 USER MOD Single : A 45 ASN : amide:sc= 0 X(o=0,f=0.13) USER MOD Single : A 47 THR OG1 : rot -39:sc= 0.197 USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 HIS : no HE2:sc= -13.1! C(o=-13!,f=-17!) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 69 N VAL A 6 3.804 4.981 -1.657 1.00 0.00 N ATOM 70 CA VAL A 6 4.577 3.810 -2.158 1.00 0.00 C ATOM 71 C VAL A 6 4.281 3.596 -3.646 1.00 0.00 C ATOM 72 O VAL A 6 3.149 3.672 -4.081 1.00 0.00 O ATOM 73 CB VAL A 6 4.177 2.558 -1.376 1.00 0.00 C ATOM 74 CG1 VAL A 6 5.104 1.404 -1.755 1.00 0.00 C ATOM 75 CG2 VAL A 6 4.298 2.835 0.125 1.00 0.00 C ATOM 0 HA VAL A 6 5.642 3.999 -2.023 1.00 0.00 H new ATOM 0 HB VAL A 6 3.147 2.292 -1.616 1.00 0.00 H new ATOM 0 HG11 VAL A 6 4.820 0.511 -1.198 1.00 0.00 H new ATOM 0 HG12 VAL A 6 5.021 1.207 -2.824 1.00 0.00 H new ATOM 0 HG13 VAL A 6 6.133 1.670 -1.514 1.00 0.00 H new ATOM 0 HG21 VAL A 6 4.013 1.943 0.684 1.00 0.00 H new ATOM 0 HG22 VAL A 6 5.328 3.100 0.364 1.00 0.00 H new ATOM 0 HG23 VAL A 6 3.639 3.660 0.397 1.00 0.00 H new ATOM 85 N ASP A 7 5.291 3.329 -4.430 1.00 0.00 N ATOM 86 CA ASP A 7 5.068 3.108 -5.888 1.00 0.00 C ATOM 87 C ASP A 7 4.270 1.818 -6.090 1.00 0.00 C ATOM 88 O ASP A 7 4.471 0.841 -5.397 1.00 0.00 O ATOM 89 CB ASP A 7 6.418 2.992 -6.598 1.00 0.00 C ATOM 90 CG ASP A 7 6.192 2.665 -8.075 1.00 0.00 C ATOM 91 OD1 ASP A 7 5.318 3.276 -8.669 1.00 0.00 O ATOM 92 OD2 ASP A 7 6.894 1.808 -8.586 1.00 0.00 O ATOM 0 H ASP A 7 6.261 3.254 -4.124 1.00 0.00 H new ATOM 0 HA ASP A 7 4.512 3.948 -6.304 1.00 0.00 H new ATOM 0 HB2 ASP A 7 6.973 3.925 -6.502 1.00 0.00 H new ATOM 0 HB3 ASP A 7 7.021 2.214 -6.130 1.00 0.00 H new ATOM 97 N CYS A 8 3.355 1.808 -7.022 1.00 0.00 N ATOM 98 CA CYS A 8 2.539 0.585 -7.244 1.00 0.00 C ATOM 99 C CYS A 8 2.190 0.448 -8.727 1.00 0.00 C ATOM 100 O CYS A 8 1.034 0.404 -9.101 1.00 0.00 O ATOM 101 CB CYS A 8 1.261 0.704 -6.426 1.00 0.00 C ATOM 102 SG CYS A 8 1.685 1.197 -4.737 1.00 0.00 S ATOM 0 H CYS A 8 3.139 2.593 -7.637 1.00 0.00 H new ATOM 0 HA CYS A 8 3.103 -0.296 -6.937 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.593 1.439 -6.876 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.729 -0.247 -6.418 1.00 0.00 H new ATOM 107 N SER A 9 3.178 0.374 -9.576 1.00 0.00 N ATOM 108 CA SER A 9 2.900 0.231 -11.032 1.00 0.00 C ATOM 109 C SER A 9 2.832 -1.255 -11.399 1.00 0.00 C ATOM 110 O SER A 9 2.631 -1.612 -12.542 1.00 0.00 O ATOM 111 CB SER A 9 4.019 0.900 -11.830 1.00 0.00 C ATOM 112 OG SER A 9 3.450 1.797 -12.775 1.00 0.00 O ATOM 0 H SER A 9 4.166 0.406 -9.324 1.00 0.00 H new ATOM 0 HA SER A 9 1.948 0.706 -11.267 1.00 0.00 H new ATOM 0 HB2 SER A 9 4.689 1.437 -11.159 1.00 0.00 H new ATOM 0 HB3 SER A 9 4.618 0.146 -12.341 1.00 0.00 H new ATOM 0 HG SER A 9 4.165 2.229 -13.287 1.00 0.00 H new ATOM 118 N GLU A 10 3.007 -2.125 -10.440 1.00 0.00 N ATOM 119 CA GLU A 10 2.960 -3.585 -10.742 1.00 0.00 C ATOM 120 C GLU A 10 1.818 -4.241 -9.960 1.00 0.00 C ATOM 121 O GLU A 10 1.908 -5.383 -9.557 1.00 0.00 O ATOM 122 CB GLU A 10 4.288 -4.229 -10.340 1.00 0.00 C ATOM 123 CG GLU A 10 5.442 -3.296 -10.714 1.00 0.00 C ATOM 124 CD GLU A 10 5.985 -2.623 -9.453 1.00 0.00 C ATOM 125 OE1 GLU A 10 6.540 -3.325 -8.624 1.00 0.00 O ATOM 126 OE2 GLU A 10 5.839 -1.418 -9.338 1.00 0.00 O ATOM 0 H GLU A 10 3.180 -1.888 -9.463 1.00 0.00 H new ATOM 0 HA GLU A 10 2.791 -3.727 -11.810 1.00 0.00 H new ATOM 0 HB2 GLU A 10 4.299 -4.426 -9.268 1.00 0.00 H new ATOM 0 HB3 GLU A 10 4.405 -5.189 -10.842 1.00 0.00 H new ATOM 0 HG2 GLU A 10 6.234 -3.860 -11.208 1.00 0.00 H new ATOM 0 HG3 GLU A 10 5.099 -2.542 -11.422 1.00 0.00 H new ATOM 133 N TYR A 11 0.747 -3.529 -9.741 1.00 0.00 N ATOM 134 CA TYR A 11 -0.388 -4.100 -8.991 1.00 0.00 C ATOM 135 C TYR A 11 -1.631 -4.106 -9.894 1.00 0.00 C ATOM 136 O TYR A 11 -1.693 -3.382 -10.868 1.00 0.00 O ATOM 137 CB TYR A 11 -0.614 -3.247 -7.740 1.00 0.00 C ATOM 138 CG TYR A 11 0.549 -3.469 -6.801 1.00 0.00 C ATOM 139 CD1 TYR A 11 1.725 -2.728 -6.964 1.00 0.00 C ATOM 140 CD2 TYR A 11 0.459 -4.426 -5.781 1.00 0.00 C ATOM 141 CE1 TYR A 11 2.810 -2.938 -6.104 1.00 0.00 C ATOM 142 CE2 TYR A 11 1.548 -4.638 -4.922 1.00 0.00 C ATOM 143 CZ TYR A 11 2.722 -3.893 -5.084 1.00 0.00 C ATOM 144 OH TYR A 11 3.793 -4.101 -4.240 1.00 0.00 O ATOM 0 H TYR A 11 0.616 -2.568 -10.056 1.00 0.00 H new ATOM 0 HA TYR A 11 -0.183 -5.126 -8.687 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -0.691 -2.193 -8.007 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -1.551 -3.522 -7.256 1.00 0.00 H new ATOM 0 HD1 TYR A 11 1.796 -1.994 -7.753 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -0.448 -5.000 -5.656 1.00 0.00 H new ATOM 0 HE1 TYR A 11 3.716 -2.363 -6.228 1.00 0.00 H new ATOM 0 HE2 TYR A 11 1.480 -5.376 -4.136 1.00 0.00 H new ATOM 0 HH TYR A 11 3.566 -4.797 -3.588 1.00 0.00 H new ATOM 154 N PRO A 12 -2.565 -4.953 -9.556 1.00 0.00 N ATOM 155 CA PRO A 12 -2.458 -5.816 -8.369 1.00 0.00 C ATOM 156 C PRO A 12 -1.491 -6.984 -8.602 1.00 0.00 C ATOM 157 O PRO A 12 -1.051 -7.236 -9.707 1.00 0.00 O ATOM 158 CB PRO A 12 -3.884 -6.337 -8.175 1.00 0.00 C ATOM 159 CG PRO A 12 -4.574 -6.226 -9.556 1.00 0.00 C ATOM 160 CD PRO A 12 -3.806 -5.143 -10.335 1.00 0.00 C ATOM 0 HA PRO A 12 -2.069 -5.280 -7.503 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -3.877 -7.369 -7.825 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -4.415 -5.750 -7.426 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -4.544 -7.179 -10.083 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -5.624 -5.955 -9.446 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.592 -5.462 -11.355 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -4.379 -4.219 -10.404 1.00 0.00 H new ATOM 168 N LYS A 13 -1.164 -7.695 -7.554 1.00 0.00 N ATOM 169 CA LYS A 13 -0.230 -8.853 -7.678 1.00 0.00 C ATOM 170 C LYS A 13 -0.886 -10.082 -7.033 1.00 0.00 C ATOM 171 O LYS A 13 -1.606 -9.955 -6.062 1.00 0.00 O ATOM 172 CB LYS A 13 1.091 -8.536 -6.969 1.00 0.00 C ATOM 173 CG LYS A 13 1.280 -7.021 -6.851 1.00 0.00 C ATOM 174 CD LYS A 13 2.749 -6.671 -7.094 1.00 0.00 C ATOM 175 CE LYS A 13 3.638 -7.576 -6.240 1.00 0.00 C ATOM 176 NZ LYS A 13 4.696 -6.758 -5.583 1.00 0.00 N ATOM 0 H LYS A 13 -1.507 -7.521 -6.609 1.00 0.00 H new ATOM 0 HA LYS A 13 -0.022 -9.051 -8.730 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.097 -8.989 -5.977 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.923 -8.971 -7.523 1.00 0.00 H new ATOM 0 HG2 LYS A 13 0.648 -6.507 -7.575 1.00 0.00 H new ATOM 0 HG3 LYS A 13 0.973 -6.681 -5.862 1.00 0.00 H new ATOM 0 HD2 LYS A 13 2.993 -6.794 -8.149 1.00 0.00 H new ATOM 0 HD3 LYS A 13 2.931 -5.625 -6.845 1.00 0.00 H new ATOM 0 HE2 LYS A 13 3.038 -8.087 -5.487 1.00 0.00 H new ATOM 0 HE3 LYS A 13 4.093 -8.347 -6.861 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 5.135 -7.309 -4.818 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 5.420 -6.500 -6.283 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 4.272 -5.894 -5.188 1.00 0.00 H new ATOM 190 N PRO A 14 -0.641 -11.236 -7.606 1.00 0.00 N ATOM 191 CA PRO A 14 -1.221 -12.508 -7.120 1.00 0.00 C ATOM 192 C PRO A 14 -0.488 -13.032 -5.882 1.00 0.00 C ATOM 193 O PRO A 14 -0.649 -14.170 -5.493 1.00 0.00 O ATOM 194 CB PRO A 14 -1.032 -13.459 -8.302 1.00 0.00 C ATOM 195 CG PRO A 14 0.125 -12.875 -9.147 1.00 0.00 C ATOM 196 CD PRO A 14 0.225 -11.383 -8.796 1.00 0.00 C ATOM 0 HA PRO A 14 -2.261 -12.398 -6.813 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -0.793 -14.465 -7.957 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -1.946 -13.533 -8.892 1.00 0.00 H new ATOM 0 HG2 PRO A 14 1.061 -13.387 -8.926 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -0.068 -13.009 -10.211 1.00 0.00 H new ATOM 0 HD2 PRO A 14 1.253 -11.092 -8.580 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -0.118 -10.756 -9.619 1.00 0.00 H new ATOM 204 N ALA A 15 0.308 -12.216 -5.258 1.00 0.00 N ATOM 205 CA ALA A 15 1.038 -12.686 -4.043 1.00 0.00 C ATOM 206 C ALA A 15 1.963 -11.582 -3.521 1.00 0.00 C ATOM 207 O ALA A 15 2.531 -10.822 -4.281 1.00 0.00 O ATOM 208 CB ALA A 15 1.873 -13.918 -4.397 1.00 0.00 C ATOM 0 H ALA A 15 0.487 -11.250 -5.530 1.00 0.00 H new ATOM 0 HA ALA A 15 0.313 -12.939 -3.270 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.407 -14.263 -3.511 1.00 0.00 H new ATOM 0 HB2 ALA A 15 1.217 -14.711 -4.757 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.591 -13.660 -5.175 1.00 0.00 H new ATOM 214 N CYS A 16 2.127 -11.500 -2.227 1.00 0.00 N ATOM 215 CA CYS A 16 3.024 -10.456 -1.650 1.00 0.00 C ATOM 216 C CYS A 16 4.104 -11.130 -0.805 1.00 0.00 C ATOM 217 O CYS A 16 3.954 -12.255 -0.369 1.00 0.00 O ATOM 218 CB CYS A 16 2.221 -9.512 -0.752 1.00 0.00 C ATOM 219 SG CYS A 16 3.329 -8.249 -0.079 1.00 0.00 S ATOM 0 H CYS A 16 1.678 -12.111 -1.545 1.00 0.00 H new ATOM 0 HA CYS A 16 3.477 -9.890 -2.464 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.419 -9.043 -1.322 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.752 -10.071 0.058 1.00 0.00 H new ATOM 224 N THR A 17 5.187 -10.448 -0.555 1.00 0.00 N ATOM 225 CA THR A 17 6.264 -11.049 0.277 1.00 0.00 C ATOM 226 C THR A 17 5.699 -11.349 1.661 1.00 0.00 C ATOM 227 O THR A 17 4.525 -11.618 1.817 1.00 0.00 O ATOM 228 CB THR A 17 7.428 -10.063 0.415 1.00 0.00 C ATOM 229 OG1 THR A 17 7.027 -8.973 1.234 1.00 0.00 O ATOM 230 CG2 THR A 17 7.831 -9.545 -0.964 1.00 0.00 C ATOM 0 H THR A 17 5.372 -9.503 -0.890 1.00 0.00 H new ATOM 0 HA THR A 17 6.624 -11.964 -0.194 1.00 0.00 H new ATOM 0 HB THR A 17 8.279 -10.569 0.871 1.00 0.00 H new ATOM 0 HG1 THR A 17 7.098 -8.138 0.726 1.00 0.00 H new ATOM 0 HG21 THR A 17 8.659 -8.844 -0.862 1.00 0.00 H new ATOM 0 HG22 THR A 17 8.139 -10.382 -1.591 1.00 0.00 H new ATOM 0 HG23 THR A 17 6.983 -9.039 -1.425 1.00 0.00 H new ATOM 238 N LEU A 18 6.519 -11.301 2.671 1.00 0.00 N ATOM 239 CA LEU A 18 6.010 -11.580 4.039 1.00 0.00 C ATOM 240 C LEU A 18 6.406 -10.448 4.989 1.00 0.00 C ATOM 241 O LEU A 18 5.824 -10.291 6.044 1.00 0.00 O ATOM 242 CB LEU A 18 6.596 -12.900 4.547 1.00 0.00 C ATOM 243 CG LEU A 18 8.115 -12.886 4.371 1.00 0.00 C ATOM 244 CD1 LEU A 18 8.789 -13.097 5.727 1.00 0.00 C ATOM 245 CD2 LEU A 18 8.524 -14.009 3.415 1.00 0.00 C ATOM 0 H LEU A 18 7.513 -11.082 2.609 1.00 0.00 H new ATOM 0 HA LEU A 18 4.923 -11.652 4.003 1.00 0.00 H new ATOM 0 HB2 LEU A 18 6.342 -13.042 5.598 1.00 0.00 H new ATOM 0 HB3 LEU A 18 6.164 -13.737 3.999 1.00 0.00 H new ATOM 0 HG LEU A 18 8.426 -11.926 3.960 1.00 0.00 H new ATOM 0 HD11 LEU A 18 9.872 -13.087 5.601 1.00 0.00 H new ATOM 0 HD12 LEU A 18 8.496 -12.298 6.407 1.00 0.00 H new ATOM 0 HD13 LEU A 18 8.481 -14.057 6.141 1.00 0.00 H new ATOM 0 HD21 LEU A 18 9.606 -14.002 3.287 1.00 0.00 H new ATOM 0 HD22 LEU A 18 8.214 -14.969 3.827 1.00 0.00 H new ATOM 0 HD23 LEU A 18 8.044 -13.857 2.448 1.00 0.00 H new ATOM 257 N GLU A 19 7.377 -9.648 4.636 1.00 0.00 N ATOM 258 CA GLU A 19 7.763 -8.543 5.539 1.00 0.00 C ATOM 259 C GLU A 19 6.502 -7.762 5.882 1.00 0.00 C ATOM 260 O GLU A 19 5.736 -7.374 5.024 1.00 0.00 O ATOM 261 CB GLU A 19 8.802 -7.645 4.862 1.00 0.00 C ATOM 262 CG GLU A 19 8.169 -6.873 3.705 1.00 0.00 C ATOM 263 CD GLU A 19 8.953 -7.146 2.422 1.00 0.00 C ATOM 264 OE1 GLU A 19 9.317 -8.292 2.208 1.00 0.00 O ATOM 265 OE2 GLU A 19 9.173 -6.209 1.675 1.00 0.00 O ATOM 0 H GLU A 19 7.910 -9.716 3.769 1.00 0.00 H new ATOM 0 HA GLU A 19 8.216 -8.931 6.451 1.00 0.00 H new ATOM 0 HB2 GLU A 19 9.217 -6.947 5.589 1.00 0.00 H new ATOM 0 HB3 GLU A 19 9.630 -8.251 4.493 1.00 0.00 H new ATOM 0 HG2 GLU A 19 7.129 -7.173 3.579 1.00 0.00 H new ATOM 0 HG3 GLU A 19 8.168 -5.805 3.923 1.00 0.00 H new ATOM 272 N TYR A 20 6.260 -7.566 7.136 1.00 0.00 N ATOM 273 CA TYR A 20 5.023 -6.847 7.537 1.00 0.00 C ATOM 274 C TYR A 20 5.286 -5.359 7.695 1.00 0.00 C ATOM 275 O TYR A 20 6.076 -4.920 8.506 1.00 0.00 O ATOM 276 CB TYR A 20 4.483 -7.414 8.844 1.00 0.00 C ATOM 277 CG TYR A 20 3.143 -6.786 9.156 1.00 0.00 C ATOM 278 CD1 TYR A 20 2.121 -6.797 8.195 1.00 0.00 C ATOM 279 CD2 TYR A 20 2.920 -6.198 10.407 1.00 0.00 C ATOM 280 CE1 TYR A 20 0.878 -6.218 8.488 1.00 0.00 C ATOM 281 CE2 TYR A 20 1.678 -5.620 10.698 1.00 0.00 C ATOM 282 CZ TYR A 20 0.658 -5.631 9.738 1.00 0.00 C ATOM 283 OH TYR A 20 -0.565 -5.061 10.026 1.00 0.00 O ATOM 0 H TYR A 20 6.860 -7.869 7.903 1.00 0.00 H new ATOM 0 HA TYR A 20 4.282 -6.987 6.750 1.00 0.00 H new ATOM 0 HB2 TYR A 20 4.379 -8.496 8.767 1.00 0.00 H new ATOM 0 HB3 TYR A 20 5.185 -7.218 9.654 1.00 0.00 H new ATOM 0 HD1 TYR A 20 2.292 -7.251 7.230 1.00 0.00 H new ATOM 0 HD2 TYR A 20 3.706 -6.190 11.148 1.00 0.00 H new ATOM 0 HE1 TYR A 20 0.091 -6.225 7.749 1.00 0.00 H new ATOM 0 HE2 TYR A 20 1.507 -5.166 11.663 1.00 0.00 H new ATOM 0 HH TYR A 20 -0.551 -4.699 10.937 1.00 0.00 H new ATOM 293 N ARG A 21 4.590 -4.595 6.918 1.00 0.00 N ATOM 294 CA ARG A 21 4.711 -3.112 6.963 1.00 0.00 C ATOM 295 C ARG A 21 3.370 -2.544 6.508 1.00 0.00 C ATOM 296 O ARG A 21 3.204 -2.201 5.356 1.00 0.00 O ATOM 297 CB ARG A 21 5.818 -2.645 6.015 1.00 0.00 C ATOM 298 CG ARG A 21 6.906 -3.716 5.926 1.00 0.00 C ATOM 299 CD ARG A 21 8.173 -3.107 5.323 1.00 0.00 C ATOM 300 NE ARG A 21 9.007 -2.513 6.407 1.00 0.00 N ATOM 301 CZ ARG A 21 9.245 -1.229 6.418 1.00 0.00 C ATOM 302 NH1 ARG A 21 9.505 -0.604 5.303 1.00 0.00 N ATOM 303 NH2 ARG A 21 9.225 -0.571 7.545 1.00 0.00 N ATOM 0 H ARG A 21 3.921 -4.942 6.231 1.00 0.00 H new ATOM 0 HA ARG A 21 4.962 -2.774 7.968 1.00 0.00 H new ATOM 0 HB2 ARG A 21 5.404 -2.450 5.026 1.00 0.00 H new ATOM 0 HB3 ARG A 21 6.245 -1.708 6.372 1.00 0.00 H new ATOM 0 HG2 ARG A 21 7.119 -4.117 6.917 1.00 0.00 H new ATOM 0 HG3 ARG A 21 6.562 -4.549 5.312 1.00 0.00 H new ATOM 0 HD2 ARG A 21 8.740 -3.872 4.792 1.00 0.00 H new ATOM 0 HD3 ARG A 21 7.909 -2.342 4.593 1.00 0.00 H new ATOM 0 HE ARG A 21 9.391 -3.109 7.140 1.00 0.00 H new ATOM 0 HH11 ARG A 21 9.522 -1.118 4.422 1.00 0.00 H new ATOM 0 HH12 ARG A 21 9.691 0.399 5.312 1.00 0.00 H new ATOM 0 HH21 ARG A 21 9.023 -1.060 8.417 1.00 0.00 H new ATOM 0 HH22 ARG A 21 9.411 0.432 7.553 1.00 0.00 H new ATOM 317 N PRO A 22 2.443 -2.496 7.430 1.00 0.00 N ATOM 318 CA PRO A 22 1.067 -2.029 7.163 1.00 0.00 C ATOM 319 C PRO A 22 1.020 -0.561 6.779 1.00 0.00 C ATOM 320 O PRO A 22 1.596 0.268 7.430 1.00 0.00 O ATOM 321 CB PRO A 22 0.336 -2.278 8.490 1.00 0.00 C ATOM 322 CG PRO A 22 1.425 -2.398 9.574 1.00 0.00 C ATOM 323 CD PRO A 22 2.698 -2.856 8.843 1.00 0.00 C ATOM 0 HA PRO A 22 0.615 -2.550 6.319 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -0.348 -1.460 8.716 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -0.262 -3.188 8.439 1.00 0.00 H new ATOM 0 HG2 PRO A 22 1.584 -1.443 10.075 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.135 -3.116 10.341 1.00 0.00 H new ATOM 0 HD2 PRO A 22 3.584 -2.353 9.230 1.00 0.00 H new ATOM 0 HD3 PRO A 22 2.863 -3.927 8.959 1.00 0.00 H new ATOM 331 N LEU A 23 0.333 -0.230 5.721 1.00 0.00 N ATOM 332 CA LEU A 23 0.254 1.195 5.330 1.00 0.00 C ATOM 333 C LEU A 23 -1.203 1.649 5.400 1.00 0.00 C ATOM 334 O LEU A 23 -2.066 1.098 4.745 1.00 0.00 O ATOM 335 CB LEU A 23 0.787 1.343 3.914 1.00 0.00 C ATOM 336 CG LEU A 23 2.119 0.609 3.823 1.00 0.00 C ATOM 337 CD1 LEU A 23 2.150 -0.226 2.554 1.00 0.00 C ATOM 338 CD2 LEU A 23 3.257 1.624 3.797 1.00 0.00 C ATOM 0 H LEU A 23 -0.171 -0.881 5.119 1.00 0.00 H new ATOM 0 HA LEU A 23 0.850 1.811 6.003 1.00 0.00 H new ATOM 0 HB2 LEU A 23 0.077 0.931 3.197 1.00 0.00 H new ATOM 0 HB3 LEU A 23 0.917 2.396 3.666 1.00 0.00 H new ATOM 0 HG LEU A 23 2.237 -0.044 4.688 1.00 0.00 H new ATOM 0 HD11 LEU A 23 3.103 -0.752 2.488 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.336 -0.951 2.575 1.00 0.00 H new ATOM 0 HD13 LEU A 23 2.034 0.425 1.687 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.211 1.100 3.732 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.142 2.277 2.932 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.233 2.221 4.708 1.00 0.00 H new ATOM 350 N CYS A 24 -1.490 2.648 6.192 1.00 0.00 N ATOM 351 CA CYS A 24 -2.899 3.121 6.288 1.00 0.00 C ATOM 352 C CYS A 24 -3.191 4.021 5.096 1.00 0.00 C ATOM 353 O CYS A 24 -2.548 5.030 4.895 1.00 0.00 O ATOM 354 CB CYS A 24 -3.133 3.901 7.589 1.00 0.00 C ATOM 355 SG CYS A 24 -4.903 3.879 7.970 1.00 0.00 S ATOM 0 H CYS A 24 -0.817 3.151 6.770 1.00 0.00 H new ATOM 0 HA CYS A 24 -3.564 2.257 6.288 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.565 3.454 8.405 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.782 4.928 7.482 1.00 0.00 H new ATOM 360 N GLY A 25 -4.146 3.660 4.295 1.00 0.00 N ATOM 361 CA GLY A 25 -4.471 4.491 3.110 1.00 0.00 C ATOM 362 C GLY A 25 -5.026 5.848 3.563 1.00 0.00 C ATOM 363 O GLY A 25 -4.862 6.253 4.696 1.00 0.00 O ATOM 0 H GLY A 25 -4.718 2.823 4.409 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.579 4.638 2.501 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -5.203 3.979 2.485 1.00 0.00 H new ATOM 367 N SER A 26 -5.713 6.538 2.687 1.00 0.00 N ATOM 368 CA SER A 26 -6.315 7.849 3.067 1.00 0.00 C ATOM 369 C SER A 26 -7.722 7.587 3.599 1.00 0.00 C ATOM 370 O SER A 26 -8.163 8.199 4.550 1.00 0.00 O ATOM 371 CB SER A 26 -6.383 8.779 1.850 1.00 0.00 C ATOM 372 OG SER A 26 -6.393 8.005 0.658 1.00 0.00 O ATOM 0 H SER A 26 -5.882 6.248 1.724 1.00 0.00 H new ATOM 0 HA SER A 26 -5.703 8.332 3.829 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.279 9.397 1.902 1.00 0.00 H new ATOM 0 HB3 SER A 26 -5.529 9.456 1.849 1.00 0.00 H new ATOM 0 HG SER A 26 -5.502 7.625 0.507 1.00 0.00 H new ATOM 378 N ASP A 27 -8.420 6.655 3.004 1.00 0.00 N ATOM 379 CA ASP A 27 -9.785 6.329 3.494 1.00 0.00 C ATOM 380 C ASP A 27 -9.679 5.904 4.958 1.00 0.00 C ATOM 381 O ASP A 27 -10.656 5.899 5.680 1.00 0.00 O ATOM 382 CB ASP A 27 -10.373 5.183 2.665 1.00 0.00 C ATOM 383 CG ASP A 27 -9.272 4.176 2.329 1.00 0.00 C ATOM 384 OD1 ASP A 27 -9.062 3.272 3.122 1.00 0.00 O ATOM 385 OD2 ASP A 27 -8.658 4.324 1.285 1.00 0.00 O ATOM 0 H ASP A 27 -8.102 6.109 2.203 1.00 0.00 H new ATOM 0 HA ASP A 27 -10.436 7.199 3.400 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -11.172 4.692 3.220 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -10.815 5.573 1.748 1.00 0.00 H new ATOM 390 N ASN A 28 -8.484 5.556 5.387 1.00 0.00 N ATOM 391 CA ASN A 28 -8.247 5.135 6.807 1.00 0.00 C ATOM 392 C ASN A 28 -8.275 3.610 6.923 1.00 0.00 C ATOM 393 O ASN A 28 -8.480 3.067 7.991 1.00 0.00 O ATOM 394 CB ASN A 28 -9.305 5.739 7.737 1.00 0.00 C ATOM 395 CG ASN A 28 -8.730 5.867 9.147 1.00 0.00 C ATOM 396 OD1 ASN A 28 -9.322 5.404 10.101 1.00 0.00 O ATOM 397 ND2 ASN A 28 -7.592 6.481 9.320 1.00 0.00 N ATOM 0 H ASN A 28 -7.650 5.547 4.801 1.00 0.00 H new ATOM 0 HA ASN A 28 -7.265 5.500 7.106 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -9.613 6.717 7.368 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -10.194 5.109 7.751 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -7.199 6.572 10.257 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -7.095 6.870 8.518 1.00 0.00 H new ATOM 404 N LYS A 29 -8.064 2.910 5.843 1.00 0.00 N ATOM 405 CA LYS A 29 -8.070 1.429 5.908 1.00 0.00 C ATOM 406 C LYS A 29 -6.634 0.916 5.970 1.00 0.00 C ATOM 407 O LYS A 29 -5.806 1.252 5.149 1.00 0.00 O ATOM 408 CB LYS A 29 -8.751 0.877 4.664 1.00 0.00 C ATOM 409 CG LYS A 29 -9.224 -0.541 4.945 1.00 0.00 C ATOM 410 CD LYS A 29 -9.387 -1.303 3.627 1.00 0.00 C ATOM 411 CE LYS A 29 -10.865 -1.337 3.235 1.00 0.00 C ATOM 412 NZ LYS A 29 -11.063 -2.318 2.130 1.00 0.00 N ATOM 0 H LYS A 29 -7.888 3.304 4.919 1.00 0.00 H new ATOM 0 HA LYS A 29 -8.609 1.104 6.798 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -9.596 1.507 4.386 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -8.059 0.883 3.822 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -8.506 -1.053 5.586 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -10.172 -0.518 5.482 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -8.803 -0.822 2.842 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -9.005 -2.318 3.732 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -11.474 -1.614 4.095 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -11.191 -0.346 2.919 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -12.068 -2.342 1.863 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -10.493 -2.035 1.308 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -10.767 -3.263 2.448 1.00 0.00 H new ATOM 426 N THR A 30 -6.337 0.102 6.937 1.00 0.00 N ATOM 427 CA THR A 30 -4.952 -0.436 7.058 1.00 0.00 C ATOM 428 C THR A 30 -4.742 -1.544 6.029 1.00 0.00 C ATOM 429 O THR A 30 -5.607 -2.366 5.801 1.00 0.00 O ATOM 430 CB THR A 30 -4.740 -1.009 8.464 1.00 0.00 C ATOM 431 OG1 THR A 30 -4.671 0.055 9.403 1.00 0.00 O ATOM 432 CG2 THR A 30 -3.434 -1.812 8.502 1.00 0.00 C ATOM 0 H THR A 30 -6.991 -0.217 7.652 1.00 0.00 H new ATOM 0 HA THR A 30 -4.239 0.370 6.881 1.00 0.00 H new ATOM 0 HB THR A 30 -5.573 -1.664 8.717 1.00 0.00 H new ATOM 0 HG1 THR A 30 -5.536 0.150 9.854 1.00 0.00 H new ATOM 0 HG21 THR A 30 -3.286 -2.218 9.503 1.00 0.00 H new ATOM 0 HG22 THR A 30 -3.488 -2.629 7.783 1.00 0.00 H new ATOM 0 HG23 THR A 30 -2.598 -1.160 8.248 1.00 0.00 H new ATOM 440 N TYR A 31 -3.590 -1.587 5.424 1.00 0.00 N ATOM 441 CA TYR A 31 -3.314 -2.657 4.435 1.00 0.00 C ATOM 442 C TYR A 31 -2.177 -3.518 4.977 1.00 0.00 C ATOM 443 O TYR A 31 -1.161 -3.007 5.398 1.00 0.00 O ATOM 444 CB TYR A 31 -2.933 -2.055 3.074 1.00 0.00 C ATOM 445 CG TYR A 31 -4.193 -1.714 2.313 1.00 0.00 C ATOM 446 CD1 TYR A 31 -4.948 -2.729 1.714 1.00 0.00 C ATOM 447 CD2 TYR A 31 -4.607 -0.381 2.211 1.00 0.00 C ATOM 448 CE1 TYR A 31 -6.117 -2.411 1.013 1.00 0.00 C ATOM 449 CE2 TYR A 31 -5.776 -0.062 1.511 1.00 0.00 C ATOM 450 CZ TYR A 31 -6.531 -1.078 0.912 1.00 0.00 C ATOM 451 OH TYR A 31 -7.684 -0.764 0.219 1.00 0.00 O ATOM 0 H TYR A 31 -2.828 -0.926 5.573 1.00 0.00 H new ATOM 0 HA TYR A 31 -4.207 -3.264 4.284 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -2.326 -1.161 3.215 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -2.330 -2.763 2.505 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -4.629 -3.758 1.793 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -4.024 0.402 2.673 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -6.699 -3.194 0.550 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -6.096 0.967 1.433 1.00 0.00 H new ATOM 0 HH TYR A 31 -7.828 0.205 0.246 1.00 0.00 H new ATOM 461 N GLY A 32 -2.366 -4.817 5.000 1.00 0.00 N ATOM 462 CA GLY A 32 -1.324 -5.736 5.548 1.00 0.00 C ATOM 463 C GLY A 32 0.070 -5.165 5.310 1.00 0.00 C ATOM 464 O GLY A 32 0.856 -5.023 6.224 1.00 0.00 O ATOM 0 H GLY A 32 -3.207 -5.281 4.658 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -1.486 -5.883 6.616 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -1.408 -6.714 5.075 1.00 0.00 H new ATOM 468 N ASN A 33 0.387 -4.814 4.098 1.00 0.00 N ATOM 469 CA ASN A 33 1.732 -4.237 3.851 1.00 0.00 C ATOM 470 C ASN A 33 1.791 -3.550 2.487 1.00 0.00 C ATOM 471 O ASN A 33 0.784 -3.229 1.891 1.00 0.00 O ATOM 472 CB ASN A 33 2.807 -5.328 3.961 1.00 0.00 C ATOM 473 CG ASN A 33 2.554 -6.450 2.953 1.00 0.00 C ATOM 474 OD1 ASN A 33 1.715 -6.330 2.081 1.00 0.00 O ATOM 475 ND2 ASN A 33 3.260 -7.548 3.042 1.00 0.00 N ATOM 0 H ASN A 33 -0.216 -4.900 3.280 1.00 0.00 H new ATOM 0 HA ASN A 33 1.927 -3.481 4.612 1.00 0.00 H new ATOM 0 HB2 ASN A 33 3.791 -4.893 3.787 1.00 0.00 H new ATOM 0 HB3 ASN A 33 2.813 -5.737 4.971 1.00 0.00 H new ATOM 0 HD21 ASN A 33 3.108 -8.307 2.378 1.00 0.00 H new ATOM 0 HD22 ASN A 33 3.963 -7.644 3.775 1.00 0.00 H new ATOM 482 N LYS A 34 2.976 -3.276 2.027 1.00 0.00 N ATOM 483 CA LYS A 34 3.150 -2.550 0.739 1.00 0.00 C ATOM 484 C LYS A 34 2.297 -3.129 -0.385 1.00 0.00 C ATOM 485 O LYS A 34 1.743 -2.391 -1.164 1.00 0.00 O ATOM 486 CB LYS A 34 4.622 -2.594 0.335 1.00 0.00 C ATOM 487 CG LYS A 34 4.992 -4.018 -0.085 1.00 0.00 C ATOM 488 CD LYS A 34 6.447 -4.047 -0.555 1.00 0.00 C ATOM 489 CE LYS A 34 6.496 -3.801 -2.063 1.00 0.00 C ATOM 490 NZ LYS A 34 7.074 -2.453 -2.328 1.00 0.00 N ATOM 0 H LYS A 34 3.846 -3.528 2.495 1.00 0.00 H new ATOM 0 HA LYS A 34 2.820 -1.523 0.895 1.00 0.00 H new ATOM 0 HB2 LYS A 34 4.806 -1.902 -0.486 1.00 0.00 H new ATOM 0 HB3 LYS A 34 5.249 -2.274 1.168 1.00 0.00 H new ATOM 0 HG2 LYS A 34 4.855 -4.703 0.752 1.00 0.00 H new ATOM 0 HG3 LYS A 34 4.333 -4.356 -0.885 1.00 0.00 H new ATOM 0 HD2 LYS A 34 7.025 -3.286 -0.032 1.00 0.00 H new ATOM 0 HD3 LYS A 34 6.899 -5.010 -0.317 1.00 0.00 H new ATOM 0 HE2 LYS A 34 7.099 -4.569 -2.548 1.00 0.00 H new ATOM 0 HE3 LYS A 34 5.494 -3.868 -2.486 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 7.108 -2.285 -3.354 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 6.482 -1.727 -1.878 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 8.037 -2.405 -1.938 1.00 0.00 H new ATOM 504 N CYS A 35 2.189 -4.415 -0.515 1.00 0.00 N ATOM 505 CA CYS A 35 1.370 -4.948 -1.620 1.00 0.00 C ATOM 506 C CYS A 35 -0.101 -4.662 -1.334 1.00 0.00 C ATOM 507 O CYS A 35 -0.748 -3.924 -2.047 1.00 0.00 O ATOM 508 CB CYS A 35 1.592 -6.448 -1.733 1.00 0.00 C ATOM 509 SG CYS A 35 3.344 -6.818 -1.498 1.00 0.00 S ATOM 0 H CYS A 35 2.627 -5.110 0.089 1.00 0.00 H new ATOM 0 HA CYS A 35 1.656 -4.472 -2.558 1.00 0.00 H new ATOM 0 HB2 CYS A 35 0.996 -6.972 -0.986 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.263 -6.802 -2.710 1.00 0.00 H new ATOM 514 N ASN A 36 -0.633 -5.241 -0.299 1.00 0.00 N ATOM 515 CA ASN A 36 -2.066 -5.004 0.032 1.00 0.00 C ATOM 516 C ASN A 36 -2.401 -3.510 -0.102 1.00 0.00 C ATOM 517 O ASN A 36 -3.528 -3.145 -0.369 1.00 0.00 O ATOM 518 CB ASN A 36 -2.347 -5.473 1.460 1.00 0.00 C ATOM 519 CG ASN A 36 -2.284 -7.001 1.504 1.00 0.00 C ATOM 520 OD1 ASN A 36 -3.300 -7.666 1.456 1.00 0.00 O ATOM 521 ND2 ASN A 36 -1.124 -7.590 1.596 1.00 0.00 N ATOM 0 H ASN A 36 -0.139 -5.869 0.335 1.00 0.00 H new ATOM 0 HA ASN A 36 -2.689 -5.567 -0.663 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -1.616 -5.046 2.147 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -3.329 -5.127 1.784 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -1.070 -8.608 1.628 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -0.271 -7.033 1.636 1.00 0.00 H new ATOM 528 N PHE A 37 -1.436 -2.638 0.076 1.00 0.00 N ATOM 529 CA PHE A 37 -1.723 -1.174 -0.047 1.00 0.00 C ATOM 530 C PHE A 37 -1.697 -0.772 -1.510 1.00 0.00 C ATOM 531 O PHE A 37 -2.547 -0.063 -2.020 1.00 0.00 O ATOM 532 CB PHE A 37 -0.635 -0.375 0.685 1.00 0.00 C ATOM 533 CG PHE A 37 -0.892 1.091 0.523 1.00 0.00 C ATOM 534 CD1 PHE A 37 -2.096 1.668 0.910 1.00 0.00 C ATOM 535 CD2 PHE A 37 0.102 1.861 -0.057 1.00 0.00 C ATOM 536 CE1 PHE A 37 -2.305 3.044 0.713 1.00 0.00 C ATOM 537 CE2 PHE A 37 -0.090 3.232 -0.254 1.00 0.00 C ATOM 538 CZ PHE A 37 -1.297 3.824 0.132 1.00 0.00 C ATOM 0 H PHE A 37 -0.469 -2.875 0.299 1.00 0.00 H new ATOM 0 HA PHE A 37 -2.702 -0.968 0.386 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -0.626 -0.638 1.743 1.00 0.00 H new ATOM 0 HB3 PHE A 37 0.347 -0.628 0.286 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -2.868 1.061 1.360 1.00 0.00 H new ATOM 0 HD2 PHE A 37 1.031 1.400 -0.359 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -3.239 3.498 1.008 1.00 0.00 H new ATOM 0 HE2 PHE A 37 0.689 3.831 -0.702 1.00 0.00 H new ATOM 0 HZ PHE A 37 -1.452 4.882 -0.018 1.00 0.00 H new ATOM 548 N CYS A 38 -0.690 -1.216 -2.160 1.00 0.00 N ATOM 549 CA CYS A 38 -0.483 -0.891 -3.595 1.00 0.00 C ATOM 550 C CYS A 38 -1.683 -1.315 -4.430 1.00 0.00 C ATOM 551 O CYS A 38 -2.049 -0.639 -5.358 1.00 0.00 O ATOM 552 CB CYS A 38 0.768 -1.604 -4.098 1.00 0.00 C ATOM 553 SG CYS A 38 2.207 -0.537 -3.845 1.00 0.00 S ATOM 0 H CYS A 38 0.031 -1.813 -1.755 1.00 0.00 H new ATOM 0 HA CYS A 38 -0.363 0.188 -3.693 1.00 0.00 H new ATOM 0 HB2 CYS A 38 0.902 -2.546 -3.567 1.00 0.00 H new ATOM 0 HB3 CYS A 38 0.662 -1.846 -5.155 1.00 0.00 H new ATOM 558 N ASN A 39 -2.304 -2.416 -4.124 1.00 0.00 N ATOM 559 CA ASN A 39 -3.480 -2.829 -4.940 1.00 0.00 C ATOM 560 C ASN A 39 -4.561 -1.760 -4.800 1.00 0.00 C ATOM 561 O ASN A 39 -5.188 -1.371 -5.764 1.00 0.00 O ATOM 562 CB ASN A 39 -4.042 -4.184 -4.477 1.00 0.00 C ATOM 563 CG ASN A 39 -3.067 -4.894 -3.539 1.00 0.00 C ATOM 564 OD1 ASN A 39 -2.960 -4.538 -2.387 1.00 0.00 O ATOM 565 ND2 ASN A 39 -2.350 -5.888 -3.987 1.00 0.00 N ATOM 0 H ASN A 39 -2.055 -3.041 -3.357 1.00 0.00 H new ATOM 0 HA ASN A 39 -3.166 -2.936 -5.978 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -4.994 -4.031 -3.969 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -4.241 -4.814 -5.344 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -1.698 -6.367 -3.366 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -2.442 -6.186 -4.958 1.00 0.00 H new ATOM 572 N ALA A 40 -4.765 -1.265 -3.606 1.00 0.00 N ATOM 573 CA ALA A 40 -5.790 -0.205 -3.394 1.00 0.00 C ATOM 574 C ALA A 40 -5.393 1.024 -4.200 1.00 0.00 C ATOM 575 O ALA A 40 -6.214 1.842 -4.565 1.00 0.00 O ATOM 576 CB ALA A 40 -5.837 0.156 -1.908 1.00 0.00 C ATOM 0 H ALA A 40 -4.262 -1.552 -2.766 1.00 0.00 H new ATOM 0 HA ALA A 40 -6.770 -0.559 -3.714 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -6.585 0.932 -1.745 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -6.099 -0.728 -1.327 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -4.860 0.522 -1.591 1.00 0.00 H new ATOM 582 N VAL A 41 -4.128 1.160 -4.469 1.00 0.00 N ATOM 583 CA VAL A 41 -3.643 2.334 -5.242 1.00 0.00 C ATOM 584 C VAL A 41 -3.868 2.115 -6.739 1.00 0.00 C ATOM 585 O VAL A 41 -4.309 2.995 -7.446 1.00 0.00 O ATOM 586 CB VAL A 41 -2.149 2.506 -4.983 1.00 0.00 C ATOM 587 CG1 VAL A 41 -1.587 3.596 -5.899 1.00 0.00 C ATOM 588 CG2 VAL A 41 -1.943 2.894 -3.519 1.00 0.00 C ATOM 0 H VAL A 41 -3.402 0.502 -4.184 1.00 0.00 H new ATOM 0 HA VAL A 41 -4.191 3.223 -4.929 1.00 0.00 H new ATOM 0 HB VAL A 41 -1.627 1.572 -5.191 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -0.520 3.715 -5.710 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -1.742 3.312 -6.940 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -2.098 4.538 -5.700 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -0.878 3.020 -3.322 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -2.463 3.830 -3.314 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -2.341 2.110 -2.875 1.00 0.00 H new ATOM 598 N VAL A 42 -3.550 0.956 -7.230 1.00 0.00 N ATOM 599 CA VAL A 42 -3.716 0.685 -8.672 1.00 0.00 C ATOM 600 C VAL A 42 -5.173 0.326 -8.981 1.00 0.00 C ATOM 601 O VAL A 42 -5.560 0.211 -10.128 1.00 0.00 O ATOM 602 CB VAL A 42 -2.789 -0.468 -9.049 1.00 0.00 C ATOM 603 CG1 VAL A 42 -2.960 -1.626 -8.063 1.00 0.00 C ATOM 604 CG2 VAL A 42 -3.127 -0.941 -10.452 1.00 0.00 C ATOM 0 H VAL A 42 -3.178 0.178 -6.685 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.461 1.572 -9.253 1.00 0.00 H new ATOM 0 HB VAL A 42 -1.755 -0.124 -9.013 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -2.294 -2.443 -8.342 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -2.716 -1.286 -7.057 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -3.992 -1.975 -8.087 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -2.468 -1.765 -10.727 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -4.163 -1.279 -10.482 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -2.993 -0.119 -11.155 1.00 0.00 H new ATOM 614 N GLU A 43 -5.993 0.166 -7.975 1.00 0.00 N ATOM 615 CA GLU A 43 -7.421 -0.160 -8.229 1.00 0.00 C ATOM 616 C GLU A 43 -8.209 1.144 -8.297 1.00 0.00 C ATOM 617 O GLU A 43 -9.169 1.270 -9.031 1.00 0.00 O ATOM 618 CB GLU A 43 -7.979 -1.031 -7.098 1.00 0.00 C ATOM 619 CG GLU A 43 -7.604 -0.466 -5.746 1.00 0.00 C ATOM 620 CD GLU A 43 -8.870 -0.005 -5.019 1.00 0.00 C ATOM 621 OE1 GLU A 43 -9.335 1.084 -5.313 1.00 0.00 O ATOM 622 OE2 GLU A 43 -9.350 -0.748 -4.179 1.00 0.00 O ATOM 0 H GLU A 43 -5.733 0.247 -6.992 1.00 0.00 H new ATOM 0 HA GLU A 43 -7.508 -0.709 -9.167 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -9.064 -1.093 -7.183 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -7.594 -2.046 -7.192 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -7.086 -1.221 -5.155 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -6.916 0.371 -5.867 1.00 0.00 H new ATOM 629 N SER A 44 -7.807 2.112 -7.523 1.00 0.00 N ATOM 630 CA SER A 44 -8.522 3.417 -7.515 1.00 0.00 C ATOM 631 C SER A 44 -7.930 4.346 -8.579 1.00 0.00 C ATOM 632 O SER A 44 -8.020 5.553 -8.478 1.00 0.00 O ATOM 633 CB SER A 44 -8.370 4.062 -6.138 1.00 0.00 C ATOM 634 OG SER A 44 -7.155 4.800 -6.100 1.00 0.00 O ATOM 0 H SER A 44 -7.008 2.054 -6.891 1.00 0.00 H new ATOM 0 HA SER A 44 -9.577 3.251 -7.734 1.00 0.00 H new ATOM 0 HB2 SER A 44 -9.215 4.719 -5.936 1.00 0.00 H new ATOM 0 HB3 SER A 44 -8.369 3.296 -5.362 1.00 0.00 H new ATOM 0 HG SER A 44 -6.405 4.188 -5.943 1.00 0.00 H new ATOM 640 N ASN A 45 -7.316 3.799 -9.593 1.00 0.00 N ATOM 641 CA ASN A 45 -6.713 4.662 -10.649 1.00 0.00 C ATOM 642 C ASN A 45 -5.447 5.318 -10.095 1.00 0.00 C ATOM 643 O ASN A 45 -4.824 6.141 -10.738 1.00 0.00 O ATOM 644 CB ASN A 45 -7.708 5.752 -11.057 1.00 0.00 C ATOM 645 CG ASN A 45 -7.636 5.973 -12.569 1.00 0.00 C ATOM 646 OD1 ASN A 45 -6.694 6.558 -13.066 1.00 0.00 O ATOM 647 ND2 ASN A 45 -8.601 5.526 -13.326 1.00 0.00 N ATOM 0 H ASN A 45 -7.206 2.795 -9.736 1.00 0.00 H new ATOM 0 HA ASN A 45 -6.468 4.054 -11.519 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -8.719 5.462 -10.769 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -7.481 6.680 -10.532 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -8.565 5.668 -14.335 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -9.391 5.035 -12.908 1.00 0.00 H new ATOM 654 N GLY A 46 -5.070 4.961 -8.900 1.00 0.00 N ATOM 655 CA GLY A 46 -3.852 5.554 -8.280 1.00 0.00 C ATOM 656 C GLY A 46 -4.209 6.891 -7.639 1.00 0.00 C ATOM 657 O GLY A 46 -3.350 7.683 -7.306 1.00 0.00 O ATOM 0 H GLY A 46 -5.558 4.278 -8.321 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -3.445 4.876 -7.530 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -3.078 5.695 -9.035 1.00 0.00 H new ATOM 661 N THR A 47 -5.474 7.141 -7.448 1.00 0.00 N ATOM 662 CA THR A 47 -5.893 8.416 -6.811 1.00 0.00 C ATOM 663 C THR A 47 -5.924 8.224 -5.293 1.00 0.00 C ATOM 664 O THR A 47 -6.208 9.139 -4.547 1.00 0.00 O ATOM 665 CB THR A 47 -7.288 8.803 -7.311 1.00 0.00 C ATOM 666 OG1 THR A 47 -7.565 10.147 -6.940 1.00 0.00 O ATOM 667 CG2 THR A 47 -8.333 7.875 -6.690 1.00 0.00 C ATOM 0 H THR A 47 -6.236 6.515 -7.707 1.00 0.00 H new ATOM 0 HA THR A 47 -5.190 9.208 -7.067 1.00 0.00 H new ATOM 0 HB THR A 47 -7.324 8.709 -8.396 1.00 0.00 H new ATOM 0 HG1 THR A 47 -7.216 10.316 -6.040 1.00 0.00 H new ATOM 0 HG21 THR A 47 -9.325 8.153 -7.048 1.00 0.00 H new ATOM 0 HG22 THR A 47 -8.120 6.845 -6.975 1.00 0.00 H new ATOM 0 HG23 THR A 47 -8.300 7.965 -5.604 1.00 0.00 H new ATOM 675 N LEU A 48 -5.633 7.035 -4.830 1.00 0.00 N ATOM 676 CA LEU A 48 -5.643 6.773 -3.377 1.00 0.00 C ATOM 677 C LEU A 48 -4.329 7.260 -2.772 1.00 0.00 C ATOM 678 O LEU A 48 -3.278 7.162 -3.374 1.00 0.00 O ATOM 679 CB LEU A 48 -5.801 5.256 -3.174 1.00 0.00 C ATOM 680 CG LEU A 48 -5.091 4.781 -1.899 1.00 0.00 C ATOM 681 CD1 LEU A 48 -5.962 5.097 -0.688 1.00 0.00 C ATOM 682 CD2 LEU A 48 -4.858 3.275 -1.996 1.00 0.00 C ATOM 0 H LEU A 48 -5.388 6.233 -5.410 1.00 0.00 H new ATOM 0 HA LEU A 48 -6.464 7.298 -2.888 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -6.860 5.004 -3.117 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -5.394 4.728 -4.036 1.00 0.00 H new ATOM 0 HG LEU A 48 -4.134 5.291 -1.790 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -5.460 4.761 0.219 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -6.131 6.172 -0.632 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -6.919 4.584 -0.784 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -4.354 2.926 -1.095 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -5.816 2.764 -2.097 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -4.238 3.058 -2.866 1.00 0.00 H new ATOM 694 N THR A 49 -4.381 7.756 -1.576 1.00 0.00 N ATOM 695 CA THR A 49 -3.144 8.218 -0.910 1.00 0.00 C ATOM 696 C THR A 49 -3.185 7.756 0.528 1.00 0.00 C ATOM 697 O THR A 49 -4.220 7.675 1.138 1.00 0.00 O ATOM 698 CB THR A 49 -3.061 9.736 -0.934 1.00 0.00 C ATOM 699 OG1 THR A 49 -3.675 10.265 0.232 1.00 0.00 O ATOM 700 CG2 THR A 49 -3.774 10.250 -2.167 1.00 0.00 C ATOM 0 H THR A 49 -5.234 7.862 -1.027 1.00 0.00 H new ATOM 0 HA THR A 49 -2.277 7.811 -1.430 1.00 0.00 H new ATOM 0 HB THR A 49 -2.017 10.048 -0.959 1.00 0.00 H new ATOM 0 HG1 THR A 49 -3.619 11.243 0.216 1.00 0.00 H new ATOM 0 HG21 THR A 49 -3.719 11.338 -2.192 1.00 0.00 H new ATOM 0 HG22 THR A 49 -3.298 9.842 -3.059 1.00 0.00 H new ATOM 0 HG23 THR A 49 -4.819 9.940 -2.139 1.00 0.00 H new ATOM 708 N LEU A 50 -2.077 7.439 1.074 1.00 0.00 N ATOM 709 CA LEU A 50 -2.073 6.969 2.476 1.00 0.00 C ATOM 710 C LEU A 50 -1.793 8.145 3.418 1.00 0.00 C ATOM 711 O LEU A 50 -1.458 9.232 2.991 1.00 0.00 O ATOM 712 CB LEU A 50 -1.045 5.832 2.597 1.00 0.00 C ATOM 713 CG LEU A 50 0.182 6.216 3.426 1.00 0.00 C ATOM 714 CD1 LEU A 50 0.598 4.991 4.210 1.00 0.00 C ATOM 715 CD2 LEU A 50 1.330 6.634 2.504 1.00 0.00 C ATOM 0 H LEU A 50 -1.164 7.480 0.620 1.00 0.00 H new ATOM 0 HA LEU A 50 -3.046 6.573 2.768 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -1.524 4.964 3.050 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -0.723 5.534 1.599 1.00 0.00 H new ATOM 0 HG LEU A 50 -0.054 7.049 4.088 1.00 0.00 H new ATOM 0 HD11 LEU A 50 1.473 5.226 4.816 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -0.220 4.680 4.860 1.00 0.00 H new ATOM 0 HD13 LEU A 50 0.841 4.183 3.520 1.00 0.00 H new ATOM 0 HD21 LEU A 50 2.198 6.905 3.104 1.00 0.00 H new ATOM 0 HD22 LEU A 50 1.589 5.804 1.846 1.00 0.00 H new ATOM 0 HD23 LEU A 50 1.022 7.490 1.904 1.00 0.00 H new ATOM 727 N SER A 51 -1.934 7.929 4.699 1.00 0.00 N ATOM 728 CA SER A 51 -1.685 9.022 5.673 1.00 0.00 C ATOM 729 C SER A 51 -0.381 8.730 6.405 1.00 0.00 C ATOM 730 O SER A 51 0.227 9.602 6.994 1.00 0.00 O ATOM 731 CB SER A 51 -2.824 9.073 6.702 1.00 0.00 C ATOM 732 OG SER A 51 -3.126 10.427 7.012 1.00 0.00 O ATOM 0 H SER A 51 -2.212 7.038 5.110 1.00 0.00 H new ATOM 0 HA SER A 51 -1.628 9.975 5.146 1.00 0.00 H new ATOM 0 HB2 SER A 51 -3.708 8.574 6.306 1.00 0.00 H new ATOM 0 HB3 SER A 51 -2.535 8.538 7.607 1.00 0.00 H new ATOM 0 HG SER A 51 -3.854 10.458 7.667 1.00 0.00 H new ATOM 738 N HIS A 52 0.040 7.497 6.390 1.00 0.00 N ATOM 739 CA HIS A 52 1.290 7.133 7.103 1.00 0.00 C ATOM 740 C HIS A 52 1.527 5.633 6.997 1.00 0.00 C ATOM 741 O HIS A 52 0.606 4.854 6.852 1.00 0.00 O ATOM 742 CB HIS A 52 1.115 7.461 8.577 1.00 0.00 C ATOM 743 CG HIS A 52 0.004 6.593 9.106 1.00 0.00 C ATOM 744 ND1 HIS A 52 0.049 6.012 10.364 1.00 0.00 N ATOM 745 CD2 HIS A 52 -1.166 6.150 8.530 1.00 0.00 C ATOM 746 CE1 HIS A 52 -1.057 5.256 10.497 1.00 0.00 C ATOM 747 NE2 HIS A 52 -1.830 5.308 9.414 1.00 0.00 N ATOM 0 H HIS A 52 -0.429 6.727 5.914 1.00 0.00 H new ATOM 0 HA HIS A 52 2.125 7.680 6.666 1.00 0.00 H new ATOM 0 HB2 HIS A 52 2.040 7.275 9.123 1.00 0.00 H new ATOM 0 HB3 HIS A 52 0.873 8.516 8.709 1.00 0.00 H new ATOM 0 HD1 HIS A 52 0.784 6.135 11.060 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -1.514 6.416 7.543 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -1.290 4.676 11.378 1.00 0.00 H new ATOM 755 N PHE A 53 2.747 5.221 7.105 1.00 0.00 N ATOM 756 CA PHE A 53 3.037 3.763 7.050 1.00 0.00 C ATOM 757 C PHE A 53 2.423 3.094 8.288 1.00 0.00 C ATOM 758 O PHE A 53 1.602 3.673 8.971 1.00 0.00 O ATOM 759 CB PHE A 53 4.551 3.543 7.023 1.00 0.00 C ATOM 760 CG PHE A 53 5.048 3.764 5.617 1.00 0.00 C ATOM 761 CD1 PHE A 53 4.724 4.948 4.947 1.00 0.00 C ATOM 762 CD2 PHE A 53 5.825 2.787 4.981 1.00 0.00 C ATOM 763 CE1 PHE A 53 5.176 5.159 3.643 1.00 0.00 C ATOM 764 CE2 PHE A 53 6.278 2.999 3.674 1.00 0.00 C ATOM 765 CZ PHE A 53 5.954 4.185 3.003 1.00 0.00 C ATOM 0 H PHE A 53 3.560 5.824 7.229 1.00 0.00 H new ATOM 0 HA PHE A 53 2.606 3.326 6.149 1.00 0.00 H new ATOM 0 HB2 PHE A 53 5.045 4.230 7.710 1.00 0.00 H new ATOM 0 HB3 PHE A 53 4.792 2.533 7.354 1.00 0.00 H new ATOM 0 HD1 PHE A 53 4.124 5.699 5.438 1.00 0.00 H new ATOM 0 HD2 PHE A 53 6.074 1.872 5.498 1.00 0.00 H new ATOM 0 HE1 PHE A 53 4.926 6.074 3.127 1.00 0.00 H new ATOM 0 HE2 PHE A 53 6.878 2.248 3.182 1.00 0.00 H new ATOM 0 HZ PHE A 53 6.303 4.349 1.994 1.00 0.00 H new ATOM 775 N GLY A 54 2.801 1.880 8.574 1.00 0.00 N ATOM 776 CA GLY A 54 2.232 1.168 9.753 1.00 0.00 C ATOM 777 C GLY A 54 0.704 1.119 9.657 1.00 0.00 C ATOM 778 O GLY A 54 0.111 1.499 8.667 1.00 0.00 O ATOM 0 H GLY A 54 3.485 1.346 8.038 1.00 0.00 H new ATOM 0 HA2 GLY A 54 2.633 0.156 9.803 1.00 0.00 H new ATOM 0 HA3 GLY A 54 2.530 1.675 10.671 1.00 0.00 H new ATOM 782 N LYS A 55 0.067 0.666 10.698 1.00 0.00 N ATOM 783 CA LYS A 55 -1.386 0.584 10.727 1.00 0.00 C ATOM 784 C LYS A 55 -1.920 1.902 11.291 1.00 0.00 C ATOM 785 O LYS A 55 -1.214 2.639 11.951 1.00 0.00 O ATOM 786 CB LYS A 55 -1.730 -0.590 11.641 1.00 0.00 C ATOM 787 CG LYS A 55 -3.087 -0.391 12.260 1.00 0.00 C ATOM 788 CD LYS A 55 -3.757 -1.746 12.493 1.00 0.00 C ATOM 789 CE LYS A 55 -5.229 -1.670 12.088 1.00 0.00 C ATOM 790 NZ LYS A 55 -5.997 -2.718 12.818 1.00 0.00 N ATOM 0 H LYS A 55 0.525 0.343 11.550 1.00 0.00 H new ATOM 0 HA LYS A 55 -1.827 0.429 9.742 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -1.716 -1.519 11.071 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -0.976 -0.684 12.423 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -2.990 0.144 13.205 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -3.707 0.224 11.608 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -3.250 -2.518 11.914 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -3.673 -2.028 13.542 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -5.630 -0.683 12.318 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -5.330 -1.813 11.012 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -6.999 -2.668 12.544 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -5.619 -3.656 12.578 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -5.910 -2.562 13.843 1.00 0.00 H new ATOM 804 N CYS A 56 -3.152 2.199 11.037 1.00 0.00 N ATOM 805 CA CYS A 56 -3.739 3.467 11.554 1.00 0.00 C ATOM 806 C CYS A 56 -3.825 3.408 13.080 1.00 0.00 C ATOM 807 O CYS A 56 -3.452 2.388 13.637 1.00 0.00 O ATOM 808 CB CYS A 56 -5.136 3.659 10.971 1.00 0.00 C ATOM 809 SG CYS A 56 -5.071 4.930 9.685 1.00 0.00 S ATOM 810 OXT CYS A 56 -4.263 4.384 13.668 1.00 0.00 O ATOM 0 H CYS A 56 -3.788 1.619 10.490 1.00 0.00 H new ATOM 0 HA CYS A 56 -3.106 4.304 11.260 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -5.502 2.721 10.554 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -5.834 3.953 11.755 1.00 0.00 H new