USER MOD reduce.3.24.130724 H: found=0, std=0, add=351, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 344 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 21 CYS SG : rot -111:sc= -1.76! USER MOD Set 1.2: A 25 CYS SG : rot 135:sc= 0.711 USER MOD Set 1.3: A 48 CYS SG : rot -70:sc= 1.53 USER MOD Set 1.4: A 50 ASN : amide:sc=-0.00692 K(o=0.64,f=0.012) USER MOD Set 1.5: A 51 CYS SG : rot 35:sc= 0.16 USER MOD Set 2.1: A 3 CYS SG : rot -136:sc= -1.22 USER MOD Set 2.2: A 8 CYS SG : rot 122:sc= 1.21 USER MOD Set 2.3: A 30 HIS : no HD1:sc= -0.93 K(o=-6.6,f=-9.6) USER MOD Set 2.4: A 33 CYS SG : rot 169:sc= -5.64! USER MOD Single : A 6 GLN : amide:sc= -0.0245 X(o=-0.025,f=-0.36) USER MOD Single : A 7 ASN : amide:sc= 0 K(o=0,f=-0.73) USER MOD Single : A 9 GLN : amide:sc= -2.33! K(o=-2.3!,f=-1.2) USER MOD Single : A 12 CYS SG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0481) USER MOD Single : A 15 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0757) USER MOD Single : A 20 GLN : amide:sc= -0.547 K(o=-0.55,f=0.26) USER MOD Single : A 31 GLN : amide:sc= -1.76! C(o=-1.8!,f=-7.4!) USER MOD Single : A 37 SER OG : rot 180:sc=0.000293 USER MOD Single : A 40 MET CE :methyl -175:sc= 0 (180deg=-0.0177) USER MOD Single : A 43 ASN : amide:sc= -0.037 K(o=-0.037,f=-0.92) USER MOD Single : A 46 TYR OH : rot 146:sc= 0.121! USER MOD ----------------------------------------------------------------- ATOM 11 N VAL A 2 -10.545 6.938 1.780 1.00 0.00 N ATOM 12 CA VAL A 2 -9.567 6.994 0.722 1.00 0.00 C ATOM 13 C VAL A 2 -8.207 6.870 1.369 1.00 0.00 C ATOM 14 O VAL A 2 -7.941 7.532 2.373 1.00 0.00 O ATOM 15 CB VAL A 2 -9.650 8.331 -0.064 1.00 0.00 C ATOM 16 CG1 VAL A 2 -8.649 8.360 -1.229 1.00 0.00 C ATOM 17 CG2 VAL A 2 -11.080 8.592 -0.555 1.00 0.00 C ATOM 0 HA VAL A 2 -9.750 6.190 0.009 1.00 0.00 H new ATOM 0 HB VAL A 2 -9.378 9.135 0.621 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -8.734 9.309 -1.758 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -7.636 8.249 -0.841 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.866 7.542 -1.916 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -11.111 9.534 -1.102 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -11.393 7.780 -1.212 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -11.754 8.647 0.300 1.00 0.00 H new ATOM 27 N CYS A 3 -7.367 6.023 0.830 1.00 0.00 N ATOM 28 CA CYS A 3 -6.085 5.776 1.439 1.00 0.00 C ATOM 29 C CYS A 3 -5.029 6.764 0.875 1.00 0.00 C ATOM 30 O CYS A 3 -5.349 7.647 0.055 1.00 0.00 O ATOM 31 CB CYS A 3 -5.663 4.286 1.229 1.00 0.00 C ATOM 32 SG CYS A 3 -4.416 3.980 -0.058 1.00 0.00 S ATOM 0 H CYS A 3 -7.546 5.496 -0.024 1.00 0.00 H new ATOM 0 HA CYS A 3 -6.156 5.946 2.513 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.281 3.901 2.175 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -6.555 3.708 0.987 1.00 0.00 H new ATOM 0 HG CYS A 3 -4.766 2.946 -0.764 1.00 0.00 H new ATOM 37 N ALA A 4 -3.794 6.599 1.292 1.00 0.00 N ATOM 38 CA ALA A 4 -2.713 7.428 0.829 1.00 0.00 C ATOM 39 C ALA A 4 -2.050 6.715 -0.346 1.00 0.00 C ATOM 40 O ALA A 4 -1.660 5.591 -0.206 1.00 0.00 O ATOM 41 CB ALA A 4 -1.686 7.664 1.963 1.00 0.00 C ATOM 0 H ALA A 4 -3.514 5.884 1.963 1.00 0.00 H new ATOM 0 HA ALA A 4 -3.092 8.402 0.518 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -0.875 8.293 1.595 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -2.177 8.158 2.801 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -1.282 6.707 2.293 1.00 0.00 H new ATOM 47 N ALA A 5 -2.042 7.340 -1.522 1.00 0.00 N ATOM 48 CA ALA A 5 -1.317 6.820 -2.702 1.00 0.00 C ATOM 49 C ALA A 5 -1.412 7.811 -3.834 1.00 0.00 C ATOM 50 O ALA A 5 -2.390 8.551 -3.907 1.00 0.00 O ATOM 51 CB ALA A 5 -1.885 5.475 -3.176 1.00 0.00 C ATOM 0 H ALA A 5 -2.532 8.218 -1.693 1.00 0.00 H new ATOM 0 HA ALA A 5 -0.278 6.671 -2.407 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -1.324 5.129 -4.044 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -1.801 4.742 -2.374 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -2.934 5.598 -3.447 1.00 0.00 H new ATOM 57 N GLN A 6 -0.364 7.858 -4.687 1.00 0.00 N ATOM 58 CA GLN A 6 -0.349 8.687 -5.927 1.00 0.00 C ATOM 59 C GLN A 6 -1.655 8.493 -6.723 1.00 0.00 C ATOM 60 O GLN A 6 -2.231 9.448 -7.234 1.00 0.00 O ATOM 61 CB GLN A 6 0.798 8.178 -6.822 1.00 0.00 C ATOM 62 CG GLN A 6 2.173 8.179 -6.188 1.00 0.00 C ATOM 63 CD GLN A 6 3.197 7.458 -7.045 1.00 0.00 C ATOM 64 OE1 GLN A 6 3.851 8.044 -7.881 1.00 0.00 O ATOM 65 NE2 GLN A 6 3.326 6.171 -6.847 1.00 0.00 N ATOM 0 H GLN A 6 0.495 7.327 -4.542 1.00 0.00 H new ATOM 0 HA GLN A 6 -0.232 9.735 -5.652 1.00 0.00 H new ATOM 0 HB2 GLN A 6 0.564 7.161 -7.138 1.00 0.00 H new ATOM 0 HB3 GLN A 6 0.832 8.792 -7.722 1.00 0.00 H new ATOM 0 HG2 GLN A 6 2.496 9.207 -6.026 1.00 0.00 H new ATOM 0 HG3 GLN A 6 2.121 7.703 -5.209 1.00 0.00 H new ATOM 0 HE21 GLN A 6 2.762 5.705 -6.136 1.00 0.00 H new ATOM 0 HE22 GLN A 6 3.991 5.633 -7.403 1.00 0.00 H new ATOM 74 N ASN A 7 -2.075 7.271 -6.813 1.00 0.00 N ATOM 75 CA ASN A 7 -3.325 6.934 -7.446 1.00 0.00 C ATOM 76 C ASN A 7 -3.993 5.835 -6.685 1.00 0.00 C ATOM 77 O ASN A 7 -3.572 4.683 -6.735 1.00 0.00 O ATOM 78 CB ASN A 7 -3.140 6.534 -8.915 1.00 0.00 C ATOM 79 CG ASN A 7 -4.464 6.247 -9.614 1.00 0.00 C ATOM 80 OD1 ASN A 7 -5.508 6.781 -9.248 1.00 0.00 O ATOM 81 ND2 ASN A 7 -4.425 5.443 -10.648 1.00 0.00 N ATOM 0 H ASN A 7 -1.562 6.468 -6.449 1.00 0.00 H new ATOM 0 HA ASN A 7 -3.956 7.823 -7.435 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -2.620 7.333 -9.443 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -2.505 5.650 -8.970 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -5.277 5.246 -11.173 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -3.543 5.014 -10.928 1.00 0.00 H new ATOM 88 N CYS A 8 -5.010 6.164 -5.954 1.00 0.00 N ATOM 89 CA CYS A 8 -5.666 5.155 -5.203 1.00 0.00 C ATOM 90 C CYS A 8 -6.899 4.636 -5.926 1.00 0.00 C ATOM 91 O CYS A 8 -7.903 5.328 -6.033 1.00 0.00 O ATOM 92 CB CYS A 8 -6.005 5.573 -3.783 1.00 0.00 C ATOM 93 SG CYS A 8 -6.813 4.248 -2.852 1.00 0.00 S ATOM 0 H CYS A 8 -5.394 7.105 -5.864 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.946 4.342 -5.115 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -5.093 5.873 -3.267 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -6.657 6.446 -3.809 1.00 0.00 H new ATOM 0 HG CYS A 8 -6.116 3.977 -1.789 1.00 0.00 H new ATOM 98 N GLN A 9 -6.803 3.392 -6.391 1.00 0.00 N ATOM 99 CA GLN A 9 -7.877 2.681 -7.106 1.00 0.00 C ATOM 100 C GLN A 9 -9.064 2.387 -6.169 1.00 0.00 C ATOM 101 O GLN A 9 -10.108 1.920 -6.605 1.00 0.00 O ATOM 102 CB GLN A 9 -7.310 1.349 -7.637 1.00 0.00 C ATOM 103 CG GLN A 9 -6.088 1.504 -8.542 1.00 0.00 C ATOM 104 CD GLN A 9 -5.533 0.178 -9.024 1.00 0.00 C ATOM 105 OE1 GLN A 9 -6.268 -0.794 -9.194 1.00 0.00 O ATOM 106 NE2 GLN A 9 -4.239 0.125 -9.231 1.00 0.00 N ATOM 0 H GLN A 9 -5.958 2.831 -6.282 1.00 0.00 H new ATOM 0 HA GLN A 9 -8.234 3.306 -7.925 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -7.043 0.717 -6.790 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -8.093 0.828 -8.188 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -6.357 2.114 -9.405 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -5.309 2.042 -8.002 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -3.664 0.953 -9.079 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -3.808 -0.745 -9.544 1.00 0.00 H new ATOM 115 N ARG A 10 -8.864 2.653 -4.861 1.00 0.00 N ATOM 116 CA ARG A 10 -9.876 2.399 -3.808 1.00 0.00 C ATOM 117 C ARG A 10 -10.481 0.958 -3.817 1.00 0.00 C ATOM 118 O ARG A 10 -11.673 0.800 -3.611 1.00 0.00 O ATOM 119 CB ARG A 10 -10.965 3.475 -3.878 1.00 0.00 C ATOM 120 CG ARG A 10 -10.484 4.849 -3.427 1.00 0.00 C ATOM 121 CD ARG A 10 -11.518 5.931 -3.675 1.00 0.00 C ATOM 122 NE ARG A 10 -11.712 6.198 -5.114 1.00 0.00 N ATOM 123 CZ ARG A 10 -12.555 7.108 -5.618 1.00 0.00 C ATOM 124 NH1 ARG A 10 -13.413 7.733 -4.832 1.00 0.00 N ATOM 125 NH2 ARG A 10 -12.569 7.350 -6.910 1.00 0.00 N ATOM 0 H ARG A 10 -7.996 3.051 -4.502 1.00 0.00 H new ATOM 0 HA ARG A 10 -9.355 2.460 -2.852 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -11.332 3.544 -4.902 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -11.807 3.171 -3.257 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -10.243 4.816 -2.364 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -9.564 5.101 -3.955 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -12.468 5.632 -3.231 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -11.208 6.849 -3.176 1.00 0.00 H new ATOM 0 HE ARG A 10 -11.162 5.648 -5.774 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -13.436 7.524 -3.834 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -14.052 8.425 -5.223 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -11.937 6.844 -7.530 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -13.212 8.044 -7.292 1.00 0.00 H new ATOM 139 N PRO A 11 -9.639 -0.127 -3.971 1.00 0.00 N ATOM 140 CA PRO A 11 -10.136 -1.500 -4.000 1.00 0.00 C ATOM 141 C PRO A 11 -10.492 -1.989 -2.599 1.00 0.00 C ATOM 142 O PRO A 11 -9.734 -1.743 -1.625 1.00 0.00 O ATOM 143 CB PRO A 11 -8.932 -2.304 -4.549 1.00 0.00 C ATOM 144 CG PRO A 11 -7.953 -1.278 -4.999 1.00 0.00 C ATOM 145 CD PRO A 11 -8.190 -0.109 -4.116 1.00 0.00 C ATOM 0 HA PRO A 11 -11.042 -1.603 -4.597 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -8.504 -2.947 -3.780 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -9.233 -2.950 -5.374 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -6.930 -1.642 -4.907 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -8.106 -1.019 -6.047 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -7.683 -0.213 -3.157 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -7.836 0.819 -4.565 1.00 0.00 H new ATOM 153 N CYS A 12 -11.612 -2.670 -2.498 1.00 0.00 N ATOM 154 CA CYS A 12 -12.071 -3.218 -1.256 1.00 0.00 C ATOM 155 C CYS A 12 -12.451 -4.682 -1.460 1.00 0.00 C ATOM 156 O CYS A 12 -13.357 -5.000 -2.232 1.00 0.00 O ATOM 157 CB CYS A 12 -13.263 -2.406 -0.721 1.00 0.00 C ATOM 158 SG CYS A 12 -13.898 -2.935 0.891 1.00 0.00 S ATOM 0 H CYS A 12 -12.230 -2.857 -3.287 1.00 0.00 H new ATOM 0 HA CYS A 12 -11.273 -3.162 -0.516 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -12.966 -1.359 -0.651 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -14.074 -2.459 -1.448 1.00 0.00 H new ATOM 0 HG CYS A 12 -14.896 -2.176 1.235 1.00 0.00 H new ATOM 164 N LYS A 13 -11.710 -5.554 -0.820 1.00 0.00 N ATOM 165 CA LYS A 13 -11.923 -6.990 -0.854 1.00 0.00 C ATOM 166 C LYS A 13 -11.483 -7.528 0.484 1.00 0.00 C ATOM 167 O LYS A 13 -10.835 -6.808 1.233 1.00 0.00 O ATOM 168 CB LYS A 13 -11.045 -7.659 -1.938 1.00 0.00 C ATOM 169 CG LYS A 13 -11.293 -7.216 -3.372 1.00 0.00 C ATOM 170 CD LYS A 13 -10.309 -7.904 -4.320 1.00 0.00 C ATOM 171 CE LYS A 13 -10.527 -7.522 -5.781 1.00 0.00 C ATOM 172 NZ LYS A 13 -11.841 -7.975 -6.298 1.00 0.00 N ATOM 0 H LYS A 13 -10.916 -5.280 -0.241 1.00 0.00 H new ATOM 0 HA LYS A 13 -12.970 -7.198 -1.073 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -9.999 -7.469 -1.697 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -11.194 -8.737 -1.882 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -12.316 -7.456 -3.662 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -11.186 -6.134 -3.449 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -9.291 -7.645 -4.030 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -10.405 -8.985 -4.214 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -10.453 -6.439 -5.885 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -9.732 -7.955 -6.389 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -11.898 -7.782 -7.318 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -11.946 -8.996 -6.133 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -12.602 -7.465 -5.806 1.00 0.00 H new ATOM 186 N ASP A 14 -11.826 -8.757 0.781 1.00 0.00 N ATOM 187 CA ASP A 14 -11.328 -9.402 1.996 1.00 0.00 C ATOM 188 C ASP A 14 -9.850 -9.699 1.826 1.00 0.00 C ATOM 189 O ASP A 14 -9.006 -9.194 2.550 1.00 0.00 O ATOM 190 CB ASP A 14 -12.042 -10.748 2.264 1.00 0.00 C ATOM 191 CG ASP A 14 -13.507 -10.643 2.615 1.00 0.00 C ATOM 192 OD1 ASP A 14 -14.330 -10.463 1.702 1.00 0.00 O ATOM 193 OD2 ASP A 14 -13.842 -10.800 3.808 1.00 0.00 O ATOM 0 H ASP A 14 -12.442 -9.336 0.211 1.00 0.00 H new ATOM 0 HA ASP A 14 -11.515 -8.725 2.830 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -11.942 -11.376 1.379 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -11.526 -11.258 3.077 1.00 0.00 H new ATOM 198 N LYS A 15 -9.573 -10.528 0.834 1.00 0.00 N ATOM 199 CA LYS A 15 -8.249 -11.056 0.491 1.00 0.00 C ATOM 200 C LYS A 15 -7.211 -10.000 -0.004 1.00 0.00 C ATOM 201 O LYS A 15 -6.323 -10.355 -0.767 1.00 0.00 O ATOM 202 CB LYS A 15 -8.464 -12.112 -0.618 1.00 0.00 C ATOM 203 CG LYS A 15 -9.467 -13.229 -0.252 1.00 0.00 C ATOM 204 CD LYS A 15 -9.654 -14.208 -1.414 1.00 0.00 C ATOM 205 CE LYS A 15 -10.672 -15.309 -1.093 1.00 0.00 C ATOM 206 NZ LYS A 15 -12.037 -14.776 -0.800 1.00 0.00 N ATOM 0 H LYS A 15 -10.300 -10.874 0.208 1.00 0.00 H new ATOM 0 HA LYS A 15 -7.817 -11.461 1.407 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -8.813 -11.608 -1.519 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -7.504 -12.568 -0.859 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -9.111 -13.767 0.627 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -10.427 -12.787 0.012 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -9.982 -13.660 -2.298 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -8.695 -14.664 -1.659 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -10.730 -15.999 -1.935 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -10.320 -15.882 -0.235 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -12.712 -15.565 -0.741 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -12.023 -14.264 0.105 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -12.327 -14.128 -1.560 1.00 0.00 H new ATOM 220 N VAL A 16 -7.286 -8.749 0.444 1.00 0.00 N ATOM 221 CA VAL A 16 -6.293 -7.762 0.021 1.00 0.00 C ATOM 222 C VAL A 16 -5.568 -7.106 1.193 1.00 0.00 C ATOM 223 O VAL A 16 -6.141 -6.358 1.977 1.00 0.00 O ATOM 224 CB VAL A 16 -6.828 -6.684 -0.970 1.00 0.00 C ATOM 225 CG1 VAL A 16 -7.969 -5.902 -0.358 1.00 0.00 C ATOM 226 CG2 VAL A 16 -5.686 -5.743 -1.386 1.00 0.00 C ATOM 0 H VAL A 16 -8.002 -8.400 1.082 1.00 0.00 H new ATOM 0 HA VAL A 16 -5.568 -8.354 -0.538 1.00 0.00 H new ATOM 0 HB VAL A 16 -7.210 -7.189 -1.857 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -8.323 -5.157 -1.071 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -8.784 -6.582 -0.109 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -7.624 -5.403 0.547 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -6.067 -4.992 -2.078 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -5.281 -5.249 -0.503 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -4.899 -6.319 -1.872 1.00 0.00 H new ATOM 236 N ASP A 17 -4.333 -7.464 1.320 1.00 0.00 N ATOM 237 CA ASP A 17 -3.428 -6.892 2.324 1.00 0.00 C ATOM 238 C ASP A 17 -2.991 -5.461 1.956 1.00 0.00 C ATOM 239 O ASP A 17 -2.834 -5.116 0.755 1.00 0.00 O ATOM 240 CB ASP A 17 -2.220 -7.809 2.511 1.00 0.00 C ATOM 241 CG ASP A 17 -1.234 -7.313 3.554 1.00 0.00 C ATOM 242 OD1 ASP A 17 -1.521 -7.443 4.768 1.00 0.00 O ATOM 243 OD2 ASP A 17 -0.184 -6.797 3.171 1.00 0.00 O ATOM 0 H ASP A 17 -3.895 -8.172 0.731 1.00 0.00 H new ATOM 0 HA ASP A 17 -3.968 -6.820 3.268 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -2.569 -8.801 2.796 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -1.704 -7.915 1.557 1.00 0.00 H new ATOM 248 N TRP A 18 -2.797 -4.646 2.982 1.00 0.00 N ATOM 249 CA TRP A 18 -2.442 -3.233 2.858 1.00 0.00 C ATOM 250 C TRP A 18 -1.028 -3.026 3.393 1.00 0.00 C ATOM 251 O TRP A 18 -0.547 -3.813 4.185 1.00 0.00 O ATOM 252 CB TRP A 18 -3.414 -2.374 3.683 1.00 0.00 C ATOM 253 CG TRP A 18 -4.866 -2.413 3.252 1.00 0.00 C ATOM 254 CD1 TRP A 18 -5.637 -3.515 3.023 1.00 0.00 C ATOM 255 CD2 TRP A 18 -5.729 -1.283 3.072 1.00 0.00 C ATOM 256 NE1 TRP A 18 -6.909 -3.143 2.665 1.00 0.00 N ATOM 257 CE2 TRP A 18 -6.998 -1.776 2.701 1.00 0.00 C ATOM 258 CE3 TRP A 18 -5.543 0.094 3.171 1.00 0.00 C ATOM 259 CZ2 TRP A 18 -8.074 -0.940 2.447 1.00 0.00 C ATOM 260 CZ3 TRP A 18 -6.612 0.932 2.923 1.00 0.00 C ATOM 261 CH2 TRP A 18 -7.862 0.415 2.561 1.00 0.00 C ATOM 0 H TRP A 18 -2.883 -4.953 3.951 1.00 0.00 H new ATOM 0 HA TRP A 18 -2.498 -2.940 1.810 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -3.356 -2.693 4.724 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -3.073 -1.339 3.647 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -5.295 -4.536 3.111 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -7.665 -3.780 2.413 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -4.578 0.500 3.437 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -9.040 -1.336 2.171 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -6.482 2.001 3.009 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -8.678 1.095 2.367 1.00 0.00 H new ATOM 272 N VAL A 19 -0.377 -1.947 2.997 1.00 0.00 N ATOM 273 CA VAL A 19 0.989 -1.692 3.436 1.00 0.00 C ATOM 274 C VAL A 19 1.093 -0.323 4.086 1.00 0.00 C ATOM 275 O VAL A 19 0.483 0.643 3.632 1.00 0.00 O ATOM 276 CB VAL A 19 2.045 -1.806 2.286 1.00 0.00 C ATOM 277 CG1 VAL A 19 2.180 -3.246 1.811 1.00 0.00 C ATOM 278 CG2 VAL A 19 1.686 -0.895 1.107 1.00 0.00 C ATOM 0 H VAL A 19 -0.766 -1.236 2.377 1.00 0.00 H new ATOM 0 HA VAL A 19 1.221 -2.472 4.161 1.00 0.00 H new ATOM 0 HB VAL A 19 3.003 -1.480 2.691 1.00 0.00 H new ATOM 0 HG11 VAL A 19 2.920 -3.298 1.012 1.00 0.00 H new ATOM 0 HG12 VAL A 19 2.499 -3.875 2.642 1.00 0.00 H new ATOM 0 HG13 VAL A 19 1.218 -3.598 1.438 1.00 0.00 H new ATOM 0 HG21 VAL A 19 2.439 -0.998 0.326 1.00 0.00 H new ATOM 0 HG22 VAL A 19 0.711 -1.179 0.711 1.00 0.00 H new ATOM 0 HG23 VAL A 19 1.652 0.141 1.445 1.00 0.00 H new ATOM 288 N GLN A 20 1.815 -0.274 5.159 1.00 0.00 N ATOM 289 CA GLN A 20 2.065 0.955 5.885 1.00 0.00 C ATOM 290 C GLN A 20 3.502 1.396 5.615 1.00 0.00 C ATOM 291 O GLN A 20 4.399 0.564 5.523 1.00 0.00 O ATOM 292 CB GLN A 20 1.838 0.721 7.391 1.00 0.00 C ATOM 293 CG GLN A 20 2.044 1.960 8.256 1.00 0.00 C ATOM 294 CD GLN A 20 1.822 1.713 9.743 1.00 0.00 C ATOM 295 OE1 GLN A 20 1.026 0.859 10.152 1.00 0.00 O ATOM 296 NE2 GLN A 20 2.516 2.450 10.556 1.00 0.00 N ATOM 0 H GLN A 20 2.260 -1.094 5.572 1.00 0.00 H new ATOM 0 HA GLN A 20 1.382 1.738 5.555 1.00 0.00 H new ATOM 0 HB2 GLN A 20 0.823 0.352 7.541 1.00 0.00 H new ATOM 0 HB3 GLN A 20 2.515 -0.062 7.731 1.00 0.00 H new ATOM 0 HG2 GLN A 20 3.057 2.333 8.106 1.00 0.00 H new ATOM 0 HG3 GLN A 20 1.364 2.743 7.921 1.00 0.00 H new ATOM 0 HE21 GLN A 20 3.164 3.146 10.187 1.00 0.00 H new ATOM 0 HE22 GLN A 20 2.413 2.333 11.564 1.00 0.00 H new ATOM 305 N CYS A 21 3.723 2.688 5.418 1.00 0.00 N ATOM 306 CA CYS A 21 5.082 3.151 5.186 1.00 0.00 C ATOM 307 C CYS A 21 5.752 3.554 6.507 1.00 0.00 C ATOM 308 O CYS A 21 5.474 4.621 7.078 1.00 0.00 O ATOM 309 CB CYS A 21 5.140 4.293 4.141 1.00 0.00 C ATOM 310 SG CYS A 21 4.352 5.823 4.598 1.00 0.00 S ATOM 0 H CYS A 21 3.005 3.413 5.414 1.00 0.00 H new ATOM 0 HA CYS A 21 5.645 2.318 4.764 1.00 0.00 H new ATOM 0 HB2 CYS A 21 6.187 4.501 3.919 1.00 0.00 H new ATOM 0 HB3 CYS A 21 4.683 3.935 3.218 1.00 0.00 H new ATOM 0 HG CYS A 21 3.289 5.998 3.870 1.00 0.00 H new ATOM 315 N ASP A 22 6.677 2.732 6.953 1.00 0.00 N ATOM 316 CA ASP A 22 7.382 2.927 8.243 1.00 0.00 C ATOM 317 C ASP A 22 8.598 3.802 8.049 1.00 0.00 C ATOM 318 O ASP A 22 9.544 3.758 8.817 1.00 0.00 O ATOM 319 CB ASP A 22 7.794 1.585 8.866 1.00 0.00 C ATOM 320 CG ASP A 22 6.623 0.748 9.347 1.00 0.00 C ATOM 321 OD1 ASP A 22 6.186 0.945 10.499 1.00 0.00 O ATOM 322 OD2 ASP A 22 6.155 -0.111 8.588 1.00 0.00 O ATOM 0 H ASP A 22 6.977 1.900 6.444 1.00 0.00 H new ATOM 0 HA ASP A 22 6.691 3.419 8.928 1.00 0.00 H new ATOM 0 HB2 ASP A 22 8.360 1.013 8.131 1.00 0.00 H new ATOM 0 HB3 ASP A 22 8.462 1.775 9.706 1.00 0.00 H new ATOM 327 N GLY A 23 8.531 4.648 7.039 1.00 0.00 N ATOM 328 CA GLY A 23 9.611 5.534 6.759 1.00 0.00 C ATOM 329 C GLY A 23 9.379 6.897 7.372 1.00 0.00 C ATOM 330 O GLY A 23 10.258 7.742 7.340 1.00 0.00 O ATOM 0 H GLY A 23 7.734 4.730 6.407 1.00 0.00 H new ATOM 0 HA2 GLY A 23 10.539 5.113 7.146 1.00 0.00 H new ATOM 0 HA3 GLY A 23 9.731 5.634 5.680 1.00 0.00 H new ATOM 334 N GLY A 24 8.175 7.124 7.920 1.00 0.00 N ATOM 335 CA GLY A 24 7.911 8.419 8.523 1.00 0.00 C ATOM 336 C GLY A 24 6.444 8.877 8.500 1.00 0.00 C ATOM 337 O GLY A 24 6.070 9.743 9.287 1.00 0.00 O ATOM 0 H GLY A 24 7.406 6.455 7.954 1.00 0.00 H new ATOM 0 HA2 GLY A 24 8.248 8.393 9.559 1.00 0.00 H new ATOM 0 HA3 GLY A 24 8.515 9.168 8.010 1.00 0.00 H new ATOM 341 N CYS A 25 5.611 8.326 7.609 1.00 0.00 N ATOM 342 CA CYS A 25 4.206 8.822 7.534 1.00 0.00 C ATOM 343 C CYS A 25 3.256 7.964 8.400 1.00 0.00 C ATOM 344 O CYS A 25 2.274 8.478 8.955 1.00 0.00 O ATOM 345 CB CYS A 25 3.686 8.806 6.088 1.00 0.00 C ATOM 346 SG CYS A 25 4.834 9.435 4.839 1.00 0.00 S ATOM 0 H CYS A 25 5.852 7.578 6.958 1.00 0.00 H new ATOM 0 HA CYS A 25 4.219 9.845 7.910 1.00 0.00 H new ATOM 0 HB2 CYS A 25 3.419 7.782 5.828 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.770 9.395 6.043 1.00 0.00 H new ATOM 0 HG CYS A 25 4.851 8.628 3.820 1.00 0.00 H new ATOM 351 N ASP A 26 3.577 6.655 8.506 1.00 0.00 N ATOM 352 CA ASP A 26 2.719 5.639 9.193 1.00 0.00 C ATOM 353 C ASP A 26 1.332 5.520 8.536 1.00 0.00 C ATOM 354 O ASP A 26 0.398 4.979 9.123 1.00 0.00 O ATOM 355 CB ASP A 26 2.578 5.904 10.721 1.00 0.00 C ATOM 356 CG ASP A 26 3.877 5.731 11.490 1.00 0.00 C ATOM 357 OD1 ASP A 26 4.185 4.583 11.893 1.00 0.00 O ATOM 358 OD2 ASP A 26 4.591 6.731 11.699 1.00 0.00 O ATOM 0 H ASP A 26 4.437 6.264 8.121 1.00 0.00 H new ATOM 0 HA ASP A 26 3.235 4.686 9.075 1.00 0.00 H new ATOM 0 HB2 ASP A 26 2.208 6.918 10.873 1.00 0.00 H new ATOM 0 HB3 ASP A 26 1.829 5.226 11.131 1.00 0.00 H new ATOM 363 N GLU A 27 1.230 5.980 7.290 1.00 0.00 N ATOM 364 CA GLU A 27 -0.022 5.943 6.552 1.00 0.00 C ATOM 365 C GLU A 27 -0.201 4.610 5.835 1.00 0.00 C ATOM 366 O GLU A 27 0.768 3.865 5.632 1.00 0.00 O ATOM 367 CB GLU A 27 -0.142 7.152 5.595 1.00 0.00 C ATOM 368 CG GLU A 27 -0.178 8.475 6.355 1.00 0.00 C ATOM 369 CD GLU A 27 -0.398 9.693 5.495 1.00 0.00 C ATOM 370 OE1 GLU A 27 -1.554 9.974 5.130 1.00 0.00 O ATOM 371 OE2 GLU A 27 0.576 10.412 5.221 1.00 0.00 O ATOM 0 H GLU A 27 2.009 6.385 6.771 1.00 0.00 H new ATOM 0 HA GLU A 27 -0.841 6.026 7.267 1.00 0.00 H new ATOM 0 HB2 GLU A 27 0.700 7.153 4.903 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -1.047 7.053 4.995 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -0.970 8.427 7.102 1.00 0.00 H new ATOM 0 HG3 GLU A 27 0.762 8.594 6.894 1.00 0.00 H new ATOM 378 N TRP A 28 -1.428 4.319 5.470 1.00 0.00 N ATOM 379 CA TRP A 28 -1.790 3.050 4.847 1.00 0.00 C ATOM 380 C TRP A 28 -2.064 3.197 3.362 1.00 0.00 C ATOM 381 O TRP A 28 -2.859 4.049 2.937 1.00 0.00 O ATOM 382 CB TRP A 28 -2.977 2.416 5.560 1.00 0.00 C ATOM 383 CG TRP A 28 -2.637 1.944 6.938 1.00 0.00 C ATOM 384 CD1 TRP A 28 -2.590 2.683 8.089 1.00 0.00 C ATOM 385 CD2 TRP A 28 -2.292 0.610 7.302 1.00 0.00 C ATOM 386 NE1 TRP A 28 -2.219 1.886 9.138 1.00 0.00 N ATOM 387 CE2 TRP A 28 -2.043 0.602 8.684 1.00 0.00 C ATOM 388 CE3 TRP A 28 -2.175 -0.581 6.591 1.00 0.00 C ATOM 389 CZ2 TRP A 28 -1.672 -0.555 9.370 1.00 0.00 C ATOM 390 CZ3 TRP A 28 -1.817 -1.730 7.262 1.00 0.00 C ATOM 391 CH2 TRP A 28 -1.567 -1.709 8.643 1.00 0.00 C ATOM 0 H TRP A 28 -2.215 4.956 5.595 1.00 0.00 H new ATOM 0 HA TRP A 28 -0.931 2.386 4.948 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -3.790 3.140 5.618 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -3.342 1.574 4.972 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -2.812 3.738 8.159 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -2.093 2.196 10.102 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -2.362 -0.604 5.528 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -1.476 -0.540 10.432 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -1.728 -2.659 6.718 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -1.286 -2.624 9.143 1.00 0.00 H new ATOM 402 N PHE A 29 -1.387 2.375 2.593 1.00 0.00 N ATOM 403 CA PHE A 29 -1.464 2.379 1.157 1.00 0.00 C ATOM 404 C PHE A 29 -1.957 1.009 0.705 1.00 0.00 C ATOM 405 O PHE A 29 -1.821 0.017 1.434 1.00 0.00 O ATOM 406 CB PHE A 29 -0.036 2.599 0.557 1.00 0.00 C ATOM 407 CG PHE A 29 0.713 3.811 1.084 1.00 0.00 C ATOM 408 CD1 PHE A 29 1.161 3.846 2.380 1.00 0.00 C ATOM 409 CD2 PHE A 29 0.990 4.894 0.271 1.00 0.00 C ATOM 410 CE1 PHE A 29 1.841 4.923 2.866 1.00 0.00 C ATOM 411 CE2 PHE A 29 1.675 5.992 0.762 1.00 0.00 C ATOM 412 CZ PHE A 29 2.102 5.997 2.069 1.00 0.00 C ATOM 0 H PHE A 29 -0.752 1.668 2.963 1.00 0.00 H new ATOM 0 HA PHE A 29 -2.134 3.172 0.825 1.00 0.00 H new ATOM 0 HB2 PHE A 29 0.563 1.710 0.753 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -0.125 2.691 -0.525 1.00 0.00 H new ATOM 0 HD1 PHE A 29 0.971 3.003 3.028 1.00 0.00 H new ATOM 0 HD2 PHE A 29 0.668 4.883 -0.760 1.00 0.00 H new ATOM 0 HE1 PHE A 29 2.176 4.925 3.893 1.00 0.00 H new ATOM 0 HE2 PHE A 29 1.873 6.840 0.122 1.00 0.00 H new ATOM 0 HZ PHE A 29 2.641 6.847 2.461 1.00 0.00 H new ATOM 422 N HIS A 30 -2.516 0.938 -0.482 1.00 0.00 N ATOM 423 CA HIS A 30 -2.904 -0.353 -1.061 1.00 0.00 C ATOM 424 C HIS A 30 -1.763 -0.828 -1.898 1.00 0.00 C ATOM 425 O HIS A 30 -1.176 -0.030 -2.606 1.00 0.00 O ATOM 426 CB HIS A 30 -4.130 -0.255 -1.994 1.00 0.00 C ATOM 427 CG HIS A 30 -5.469 -0.065 -1.384 1.00 0.00 C ATOM 428 ND1 HIS A 30 -6.085 1.157 -1.327 1.00 0.00 N ATOM 429 CD2 HIS A 30 -6.373 -0.969 -0.926 1.00 0.00 C ATOM 430 CE1 HIS A 30 -7.318 0.995 -0.861 1.00 0.00 C ATOM 431 NE2 HIS A 30 -7.509 -0.288 -0.616 1.00 0.00 N ATOM 0 H HIS A 30 -2.716 1.746 -1.071 1.00 0.00 H new ATOM 0 HA HIS A 30 -3.155 -1.021 -0.237 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -3.958 0.573 -2.682 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -4.164 -1.165 -2.593 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -6.218 -2.033 -0.826 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -8.043 1.781 -0.708 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -8.368 -0.701 -0.253 1.00 0.00 H new ATOM 439 N GLN A 31 -1.455 -2.108 -1.836 1.00 0.00 N ATOM 440 CA GLN A 31 -0.381 -2.659 -2.660 1.00 0.00 C ATOM 441 C GLN A 31 -0.553 -2.324 -4.143 1.00 0.00 C ATOM 442 O GLN A 31 0.292 -1.700 -4.719 1.00 0.00 O ATOM 443 CB GLN A 31 -0.186 -4.152 -2.430 1.00 0.00 C ATOM 444 CG GLN A 31 0.467 -4.478 -1.103 1.00 0.00 C ATOM 445 CD GLN A 31 0.626 -5.955 -0.880 1.00 0.00 C ATOM 446 OE1 GLN A 31 1.605 -6.542 -1.276 1.00 0.00 O ATOM 447 NE2 GLN A 31 -0.300 -6.540 -0.209 1.00 0.00 N ATOM 0 H GLN A 31 -1.923 -2.785 -1.233 1.00 0.00 H new ATOM 0 HA GLN A 31 0.537 -2.169 -2.335 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -1.155 -4.649 -2.481 1.00 0.00 H new ATOM 0 HB3 GLN A 31 0.424 -4.559 -3.236 1.00 0.00 H new ATOM 0 HG2 GLN A 31 1.446 -4.001 -1.058 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -0.131 -4.055 -0.295 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -1.112 -6.010 0.108 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -0.223 -7.534 0.006 1.00 0.00 H new ATOM 456 N VAL A 32 -1.686 -2.665 -4.704 1.00 0.00 N ATOM 457 CA VAL A 32 -1.929 -2.432 -6.130 1.00 0.00 C ATOM 458 C VAL A 32 -1.977 -0.906 -6.468 1.00 0.00 C ATOM 459 O VAL A 32 -1.499 -0.459 -7.508 1.00 0.00 O ATOM 460 CB VAL A 32 -3.259 -3.105 -6.572 1.00 0.00 C ATOM 461 CG1 VAL A 32 -4.398 -2.555 -5.766 1.00 0.00 C ATOM 462 CG2 VAL A 32 -3.515 -2.876 -8.035 1.00 0.00 C ATOM 0 H VAL A 32 -2.461 -3.105 -4.208 1.00 0.00 H new ATOM 0 HA VAL A 32 -1.097 -2.876 -6.676 1.00 0.00 H new ATOM 0 HB VAL A 32 -3.175 -4.178 -6.401 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -5.328 -3.030 -6.079 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -4.226 -2.756 -4.709 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -4.469 -1.479 -5.924 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -4.451 -3.356 -8.320 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -3.583 -1.806 -8.229 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -2.697 -3.300 -8.618 1.00 0.00 H new ATOM 472 N CYS A 33 -2.546 -0.124 -5.551 1.00 0.00 N ATOM 473 CA CYS A 33 -2.740 1.293 -5.800 1.00 0.00 C ATOM 474 C CYS A 33 -1.410 2.056 -5.710 1.00 0.00 C ATOM 475 O CYS A 33 -1.249 3.106 -6.313 1.00 0.00 O ATOM 476 CB CYS A 33 -3.873 1.914 -4.901 1.00 0.00 C ATOM 477 SG CYS A 33 -3.399 2.484 -3.258 1.00 0.00 S ATOM 0 H CYS A 33 -2.875 -0.448 -4.642 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.097 1.401 -6.824 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -4.308 2.757 -5.439 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -4.660 1.169 -4.786 1.00 0.00 H new ATOM 0 HG CYS A 33 -4.369 3.179 -2.743 1.00 0.00 H new ATOM 482 N VAL A 34 -0.450 1.523 -4.978 1.00 0.00 N ATOM 483 CA VAL A 34 0.818 2.161 -4.888 1.00 0.00 C ATOM 484 C VAL A 34 1.915 1.321 -5.610 1.00 0.00 C ATOM 485 O VAL A 34 3.109 1.613 -5.525 1.00 0.00 O ATOM 486 CB VAL A 34 1.173 2.433 -3.413 1.00 0.00 C ATOM 487 CG1 VAL A 34 1.793 1.265 -2.703 1.00 0.00 C ATOM 488 CG2 VAL A 34 1.921 3.704 -3.266 1.00 0.00 C ATOM 0 H VAL A 34 -0.537 0.657 -4.447 1.00 0.00 H new ATOM 0 HA VAL A 34 0.768 3.123 -5.399 1.00 0.00 H new ATOM 0 HB VAL A 34 0.229 2.566 -2.885 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.012 1.541 -1.671 1.00 0.00 H new ATOM 0 HG12 VAL A 34 1.101 0.423 -2.715 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.717 0.982 -3.207 1.00 0.00 H new ATOM 0 HG21 VAL A 34 2.157 3.868 -2.215 1.00 0.00 H new ATOM 0 HG22 VAL A 34 2.845 3.651 -3.841 1.00 0.00 H new ATOM 0 HG23 VAL A 34 1.312 4.529 -3.634 1.00 0.00 H new ATOM 498 N GLY A 35 1.466 0.334 -6.385 1.00 0.00 N ATOM 499 CA GLY A 35 2.379 -0.550 -7.154 1.00 0.00 C ATOM 500 C GLY A 35 3.317 -1.493 -6.348 1.00 0.00 C ATOM 501 O GLY A 35 4.461 -1.733 -6.756 1.00 0.00 O ATOM 0 H GLY A 35 0.477 0.116 -6.505 1.00 0.00 H new ATOM 0 HA2 GLY A 35 1.771 -1.167 -7.816 1.00 0.00 H new ATOM 0 HA3 GLY A 35 3.002 0.081 -7.789 1.00 0.00 H new ATOM 505 N VAL A 36 2.851 -2.015 -5.248 1.00 0.00 N ATOM 506 CA VAL A 36 3.583 -2.998 -4.469 1.00 0.00 C ATOM 507 C VAL A 36 3.083 -4.389 -4.853 1.00 0.00 C ATOM 508 O VAL A 36 1.884 -4.574 -5.112 1.00 0.00 O ATOM 509 CB VAL A 36 3.297 -2.796 -2.957 1.00 0.00 C ATOM 510 CG1 VAL A 36 3.956 -3.862 -2.094 1.00 0.00 C ATOM 511 CG2 VAL A 36 3.724 -1.433 -2.529 1.00 0.00 C ATOM 0 H VAL A 36 1.942 -1.773 -4.855 1.00 0.00 H new ATOM 0 HA VAL A 36 4.650 -2.889 -4.665 1.00 0.00 H new ATOM 0 HB VAL A 36 2.221 -2.895 -2.814 1.00 0.00 H new ATOM 0 HG11 VAL A 36 3.725 -3.675 -1.045 1.00 0.00 H new ATOM 0 HG12 VAL A 36 3.580 -4.845 -2.379 1.00 0.00 H new ATOM 0 HG13 VAL A 36 5.036 -3.831 -2.239 1.00 0.00 H new ATOM 0 HG21 VAL A 36 3.518 -1.304 -1.466 1.00 0.00 H new ATOM 0 HG22 VAL A 36 4.792 -1.313 -2.709 1.00 0.00 H new ATOM 0 HG23 VAL A 36 3.174 -0.684 -3.099 1.00 0.00 H new ATOM 521 N SER A 37 3.955 -5.351 -4.883 1.00 0.00 N ATOM 522 CA SER A 37 3.568 -6.695 -5.165 1.00 0.00 C ATOM 523 C SER A 37 3.447 -7.435 -3.823 1.00 0.00 C ATOM 524 O SER A 37 4.131 -7.070 -2.867 1.00 0.00 O ATOM 525 CB SER A 37 4.630 -7.337 -6.073 1.00 0.00 C ATOM 526 OG SER A 37 5.921 -7.259 -5.479 1.00 0.00 O ATOM 0 H SER A 37 4.953 -5.224 -4.713 1.00 0.00 H new ATOM 0 HA SER A 37 2.611 -6.742 -5.685 1.00 0.00 H new ATOM 0 HB2 SER A 37 4.373 -8.380 -6.258 1.00 0.00 H new ATOM 0 HB3 SER A 37 4.639 -6.834 -7.040 1.00 0.00 H new ATOM 0 HG SER A 37 6.580 -7.675 -6.073 1.00 0.00 H new ATOM 532 N PRO A 38 2.602 -8.470 -3.716 1.00 0.00 N ATOM 533 CA PRO A 38 2.389 -9.195 -2.437 1.00 0.00 C ATOM 534 C PRO A 38 3.692 -9.772 -1.860 1.00 0.00 C ATOM 535 O PRO A 38 3.841 -9.925 -0.657 1.00 0.00 O ATOM 536 CB PRO A 38 1.418 -10.329 -2.828 1.00 0.00 C ATOM 537 CG PRO A 38 1.540 -10.424 -4.306 1.00 0.00 C ATOM 538 CD PRO A 38 1.782 -9.028 -4.790 1.00 0.00 C ATOM 0 HA PRO A 38 2.007 -8.538 -1.656 1.00 0.00 H new ATOM 0 HB2 PRO A 38 1.688 -11.268 -2.345 1.00 0.00 H new ATOM 0 HB3 PRO A 38 0.396 -10.099 -2.527 1.00 0.00 H new ATOM 0 HG2 PRO A 38 2.361 -11.083 -4.588 1.00 0.00 H new ATOM 0 HG3 PRO A 38 0.633 -10.838 -4.747 1.00 0.00 H new ATOM 0 HD2 PRO A 38 2.301 -9.013 -5.749 1.00 0.00 H new ATOM 0 HD3 PRO A 38 0.852 -8.475 -4.922 1.00 0.00 H new ATOM 546 N GLU A 39 4.640 -10.048 -2.745 1.00 0.00 N ATOM 547 CA GLU A 39 5.911 -10.634 -2.378 1.00 0.00 C ATOM 548 C GLU A 39 6.808 -9.569 -1.704 1.00 0.00 C ATOM 549 O GLU A 39 7.682 -9.880 -0.907 1.00 0.00 O ATOM 550 CB GLU A 39 6.565 -11.217 -3.635 1.00 0.00 C ATOM 551 CG GLU A 39 7.859 -11.984 -3.417 1.00 0.00 C ATOM 552 CD GLU A 39 8.348 -12.601 -4.703 1.00 0.00 C ATOM 553 OE1 GLU A 39 7.940 -13.742 -5.020 1.00 0.00 O ATOM 554 OE2 GLU A 39 9.098 -11.944 -5.440 1.00 0.00 O ATOM 0 H GLU A 39 4.543 -9.868 -3.744 1.00 0.00 H new ATOM 0 HA GLU A 39 5.766 -11.439 -1.657 1.00 0.00 H new ATOM 0 HB2 GLU A 39 5.849 -11.881 -4.118 1.00 0.00 H new ATOM 0 HB3 GLU A 39 6.762 -10.401 -4.330 1.00 0.00 H new ATOM 0 HG2 GLU A 39 8.620 -11.313 -3.019 1.00 0.00 H new ATOM 0 HG3 GLU A 39 7.702 -12.764 -2.672 1.00 0.00 H new ATOM 561 N MET A 40 6.550 -8.320 -2.045 1.00 0.00 N ATOM 562 CA MET A 40 7.291 -7.155 -1.544 1.00 0.00 C ATOM 563 C MET A 40 6.914 -6.878 -0.105 1.00 0.00 C ATOM 564 O MET A 40 7.778 -6.683 0.740 1.00 0.00 O ATOM 565 CB MET A 40 6.930 -5.939 -2.403 1.00 0.00 C ATOM 566 CG MET A 40 7.567 -4.593 -2.056 1.00 0.00 C ATOM 567 SD MET A 40 7.016 -3.371 -3.276 1.00 0.00 S ATOM 568 CE MET A 40 7.684 -1.840 -2.668 1.00 0.00 C ATOM 0 H MET A 40 5.803 -8.071 -2.693 1.00 0.00 H new ATOM 0 HA MET A 40 8.361 -7.354 -1.597 1.00 0.00 H new ATOM 0 HB2 MET A 40 7.188 -6.173 -3.436 1.00 0.00 H new ATOM 0 HB3 MET A 40 5.848 -5.815 -2.365 1.00 0.00 H new ATOM 0 HG2 MET A 40 7.278 -4.284 -1.052 1.00 0.00 H new ATOM 0 HG3 MET A 40 8.654 -4.674 -2.064 1.00 0.00 H new ATOM 0 HE1 MET A 40 7.332 -1.017 -3.290 1.00 0.00 H new ATOM 0 HE2 MET A 40 7.357 -1.683 -1.640 1.00 0.00 H new ATOM 0 HE3 MET A 40 8.773 -1.880 -2.701 1.00 0.00 H new ATOM 578 N ALA A 41 5.603 -6.899 0.155 1.00 0.00 N ATOM 579 CA ALA A 41 5.037 -6.590 1.473 1.00 0.00 C ATOM 580 C ALA A 41 5.609 -7.498 2.573 1.00 0.00 C ATOM 581 O ALA A 41 6.027 -7.015 3.626 1.00 0.00 O ATOM 582 CB ALA A 41 3.513 -6.711 1.398 1.00 0.00 C ATOM 0 H ALA A 41 4.900 -7.132 -0.547 1.00 0.00 H new ATOM 0 HA ALA A 41 5.312 -5.570 1.741 1.00 0.00 H new ATOM 0 HB1 ALA A 41 3.082 -6.483 2.373 1.00 0.00 H new ATOM 0 HB2 ALA A 41 3.128 -6.009 0.658 1.00 0.00 H new ATOM 0 HB3 ALA A 41 3.242 -7.727 1.110 1.00 0.00 H new ATOM 588 N GLU A 42 5.647 -8.788 2.310 1.00 0.00 N ATOM 589 CA GLU A 42 6.145 -9.760 3.286 1.00 0.00 C ATOM 590 C GLU A 42 7.692 -9.819 3.367 1.00 0.00 C ATOM 591 O GLU A 42 8.238 -10.420 4.299 1.00 0.00 O ATOM 592 CB GLU A 42 5.587 -11.170 3.013 1.00 0.00 C ATOM 593 CG GLU A 42 4.074 -11.281 2.994 1.00 0.00 C ATOM 594 CD GLU A 42 3.617 -12.724 2.899 1.00 0.00 C ATOM 595 OE1 GLU A 42 3.678 -13.330 1.795 1.00 0.00 O ATOM 596 OE2 GLU A 42 3.191 -13.280 3.943 1.00 0.00 O ATOM 0 H GLU A 42 5.340 -9.198 1.428 1.00 0.00 H new ATOM 0 HA GLU A 42 5.784 -9.407 4.252 1.00 0.00 H new ATOM 0 HB2 GLU A 42 5.971 -11.514 2.053 1.00 0.00 H new ATOM 0 HB3 GLU A 42 5.974 -11.849 3.773 1.00 0.00 H new ATOM 0 HG2 GLU A 42 3.665 -10.829 3.897 1.00 0.00 H new ATOM 0 HG3 GLU A 42 3.679 -10.718 2.149 1.00 0.00 H new ATOM 603 N ASN A 43 8.389 -9.225 2.400 1.00 0.00 N ATOM 604 CA ASN A 43 9.845 -9.365 2.343 1.00 0.00 C ATOM 605 C ASN A 43 10.677 -8.073 2.528 1.00 0.00 C ATOM 606 O ASN A 43 11.720 -8.114 3.198 1.00 0.00 O ATOM 607 CB ASN A 43 10.278 -10.104 1.075 1.00 0.00 C ATOM 608 CG ASN A 43 10.036 -11.601 1.143 1.00 0.00 C ATOM 609 OD1 ASN A 43 10.147 -12.214 2.191 1.00 0.00 O ATOM 610 ND2 ASN A 43 9.682 -12.196 0.034 1.00 0.00 N ATOM 0 H ASN A 43 7.982 -8.654 1.660 1.00 0.00 H new ATOM 0 HA ASN A 43 10.075 -9.957 3.229 1.00 0.00 H new ATOM 0 HB2 ASN A 43 9.739 -9.694 0.221 1.00 0.00 H new ATOM 0 HB3 ASN A 43 11.338 -9.921 0.900 1.00 0.00 H new ATOM 0 HD21 ASN A 43 9.491 -13.198 0.031 1.00 0.00 H new ATOM 0 HD22 ASN A 43 9.597 -11.658 -0.829 1.00 0.00 H new ATOM 617 N GLU A 44 10.255 -6.950 1.963 1.00 0.00 N ATOM 618 CA GLU A 44 11.077 -5.733 2.022 1.00 0.00 C ATOM 619 C GLU A 44 10.333 -4.552 2.631 1.00 0.00 C ATOM 620 O GLU A 44 9.103 -4.564 2.744 1.00 0.00 O ATOM 621 CB GLU A 44 11.659 -5.338 0.647 1.00 0.00 C ATOM 622 CG GLU A 44 12.608 -6.353 0.041 1.00 0.00 C ATOM 623 CD GLU A 44 13.237 -5.853 -1.237 1.00 0.00 C ATOM 624 OE1 GLU A 44 12.647 -6.030 -2.304 1.00 0.00 O ATOM 625 OE2 GLU A 44 14.351 -5.272 -1.174 1.00 0.00 O ATOM 0 H GLU A 44 9.369 -6.848 1.467 1.00 0.00 H new ATOM 0 HA GLU A 44 11.909 -5.985 2.680 1.00 0.00 H new ATOM 0 HB2 GLU A 44 10.834 -5.174 -0.047 1.00 0.00 H new ATOM 0 HB3 GLU A 44 12.183 -4.388 0.750 1.00 0.00 H new ATOM 0 HG2 GLU A 44 13.391 -6.591 0.761 1.00 0.00 H new ATOM 0 HG3 GLU A 44 12.068 -7.278 -0.160 1.00 0.00 H new ATOM 632 N ASP A 45 11.093 -3.515 2.996 1.00 0.00 N ATOM 633 CA ASP A 45 10.545 -2.329 3.653 1.00 0.00 C ATOM 634 C ASP A 45 9.793 -1.488 2.661 1.00 0.00 C ATOM 635 O ASP A 45 10.384 -0.963 1.701 1.00 0.00 O ATOM 636 CB ASP A 45 11.666 -1.426 4.201 1.00 0.00 C ATOM 637 CG ASP A 45 12.662 -2.125 5.077 1.00 0.00 C ATOM 638 OD1 ASP A 45 12.424 -2.239 6.293 1.00 0.00 O ATOM 639 OD2 ASP A 45 13.710 -2.550 4.546 1.00 0.00 O ATOM 0 H ASP A 45 12.101 -3.476 2.844 1.00 0.00 H new ATOM 0 HA ASP A 45 9.902 -2.687 4.458 1.00 0.00 H new ATOM 0 HB2 ASP A 45 12.195 -0.976 3.361 1.00 0.00 H new ATOM 0 HB3 ASP A 45 11.214 -0.611 4.767 1.00 0.00 H new ATOM 644 N TYR A 46 8.511 -1.357 2.846 1.00 0.00 N ATOM 645 CA TYR A 46 7.750 -0.459 2.041 1.00 0.00 C ATOM 646 C TYR A 46 8.029 1.018 2.389 1.00 0.00 C ATOM 647 O TYR A 46 7.696 1.509 3.475 1.00 0.00 O ATOM 648 CB TYR A 46 6.235 -0.757 2.075 1.00 0.00 C ATOM 649 CG TYR A 46 5.443 0.301 1.349 1.00 0.00 C ATOM 650 CD1 TYR A 46 5.416 0.352 -0.039 1.00 0.00 C ATOM 651 CD2 TYR A 46 4.774 1.284 2.052 1.00 0.00 C ATOM 652 CE1 TYR A 46 4.740 1.358 -0.694 1.00 0.00 C ATOM 653 CE2 TYR A 46 4.094 2.270 1.399 1.00 0.00 C ATOM 654 CZ TYR A 46 4.089 2.305 0.038 1.00 0.00 C ATOM 655 OH TYR A 46 3.444 3.307 -0.596 1.00 0.00 O ATOM 0 H TYR A 46 7.974 -1.864 3.550 1.00 0.00 H new ATOM 0 HA TYR A 46 8.086 -0.629 1.018 1.00 0.00 H new ATOM 0 HB2 TYR A 46 6.045 -1.730 1.621 1.00 0.00 H new ATOM 0 HB3 TYR A 46 5.899 -0.817 3.110 1.00 0.00 H new ATOM 0 HD1 TYR A 46 5.931 -0.406 -0.611 1.00 0.00 H new ATOM 0 HD2 TYR A 46 4.789 1.272 3.132 1.00 0.00 H new ATOM 0 HE1 TYR A 46 4.726 1.395 -1.773 1.00 0.00 H new ATOM 0 HE2 TYR A 46 3.560 3.022 1.961 1.00 0.00 H new ATOM 0 HH TYR A 46 2.643 3.554 -0.088 1.00 0.00 H new ATOM 665 N ILE A 47 8.658 1.694 1.466 1.00 0.00 N ATOM 666 CA ILE A 47 8.893 3.113 1.565 1.00 0.00 C ATOM 667 C ILE A 47 7.979 3.785 0.547 1.00 0.00 C ATOM 668 O ILE A 47 7.828 3.276 -0.563 1.00 0.00 O ATOM 669 CB ILE A 47 10.389 3.461 1.281 1.00 0.00 C ATOM 670 CG1 ILE A 47 11.330 2.671 2.218 1.00 0.00 C ATOM 671 CG2 ILE A 47 10.636 4.945 1.437 1.00 0.00 C ATOM 672 CD1 ILE A 47 11.075 2.884 3.711 1.00 0.00 C ATOM 0 H ILE A 47 9.027 1.272 0.614 1.00 0.00 H new ATOM 0 HA ILE A 47 8.679 3.465 2.574 1.00 0.00 H new ATOM 0 HB ILE A 47 10.603 3.175 0.251 1.00 0.00 H new ATOM 0 HG12 ILE A 47 11.233 1.608 1.995 1.00 0.00 H new ATOM 0 HG13 ILE A 47 12.360 2.951 1.996 1.00 0.00 H new ATOM 0 HG21 ILE A 47 11.685 5.163 1.234 1.00 0.00 H new ATOM 0 HG22 ILE A 47 10.009 5.494 0.734 1.00 0.00 H new ATOM 0 HG23 ILE A 47 10.393 5.249 2.455 1.00 0.00 H new ATOM 0 HD11 ILE A 47 11.783 2.290 4.289 1.00 0.00 H new ATOM 0 HD12 ILE A 47 11.202 3.939 3.955 1.00 0.00 H new ATOM 0 HD13 ILE A 47 10.058 2.575 3.954 1.00 0.00 H new ATOM 684 N CYS A 48 7.350 4.907 0.903 1.00 0.00 N ATOM 685 CA CYS A 48 6.383 5.508 0.004 1.00 0.00 C ATOM 686 C CYS A 48 7.056 6.629 -0.761 1.00 0.00 C ATOM 687 O CYS A 48 8.204 6.972 -0.479 1.00 0.00 O ATOM 688 CB CYS A 48 5.188 6.099 0.767 1.00 0.00 C ATOM 689 SG CYS A 48 5.499 7.716 1.546 1.00 0.00 S ATOM 0 H CYS A 48 7.492 5.401 1.784 1.00 0.00 H new ATOM 0 HA CYS A 48 6.018 4.729 -0.666 1.00 0.00 H new ATOM 0 HB2 CYS A 48 4.349 6.199 0.078 1.00 0.00 H new ATOM 0 HB3 CYS A 48 4.883 5.393 1.539 1.00 0.00 H new ATOM 0 HG CYS A 48 6.312 7.565 2.549 1.00 0.00 H new ATOM 694 N ILE A 49 6.319 7.223 -1.678 1.00 0.00 N ATOM 695 CA ILE A 49 6.784 8.326 -2.485 1.00 0.00 C ATOM 696 C ILE A 49 7.245 9.546 -1.615 1.00 0.00 C ATOM 697 O ILE A 49 8.222 10.211 -1.934 1.00 0.00 O ATOM 698 CB ILE A 49 5.695 8.739 -3.508 1.00 0.00 C ATOM 699 CG1 ILE A 49 6.196 9.870 -4.378 1.00 0.00 C ATOM 700 CG2 ILE A 49 4.378 9.108 -2.814 1.00 0.00 C ATOM 701 CD1 ILE A 49 5.279 10.211 -5.507 1.00 0.00 C ATOM 0 H ILE A 49 5.360 6.944 -1.885 1.00 0.00 H new ATOM 0 HA ILE A 49 7.664 7.988 -3.032 1.00 0.00 H new ATOM 0 HB ILE A 49 5.487 7.881 -4.147 1.00 0.00 H new ATOM 0 HG12 ILE A 49 6.341 10.756 -3.759 1.00 0.00 H new ATOM 0 HG13 ILE A 49 7.172 9.601 -4.783 1.00 0.00 H new ATOM 0 HG21 ILE A 49 3.639 9.392 -3.563 1.00 0.00 H new ATOM 0 HG22 ILE A 49 4.011 8.251 -2.250 1.00 0.00 H new ATOM 0 HG23 ILE A 49 4.546 9.944 -2.135 1.00 0.00 H new ATOM 0 HD11 ILE A 49 5.704 11.030 -6.087 1.00 0.00 H new ATOM 0 HD12 ILE A 49 5.153 9.339 -6.149 1.00 0.00 H new ATOM 0 HD13 ILE A 49 4.310 10.512 -5.110 1.00 0.00 H new ATOM 713 N ASN A 50 6.558 9.786 -0.500 1.00 0.00 N ATOM 714 CA ASN A 50 6.897 10.894 0.399 1.00 0.00 C ATOM 715 C ASN A 50 8.071 10.528 1.284 1.00 0.00 C ATOM 716 O ASN A 50 8.898 11.367 1.605 1.00 0.00 O ATOM 717 CB ASN A 50 5.697 11.303 1.257 1.00 0.00 C ATOM 718 CG ASN A 50 4.549 11.840 0.433 1.00 0.00 C ATOM 719 OD1 ASN A 50 3.693 11.082 -0.032 1.00 0.00 O ATOM 720 ND2 ASN A 50 4.502 13.133 0.254 1.00 0.00 N ATOM 0 H ASN A 50 5.761 9.228 -0.194 1.00 0.00 H new ATOM 0 HA ASN A 50 7.177 11.745 -0.221 1.00 0.00 H new ATOM 0 HB2 ASN A 50 5.355 10.442 1.831 1.00 0.00 H new ATOM 0 HB3 ASN A 50 6.010 12.061 1.975 1.00 0.00 H new ATOM 0 HD21 ASN A 50 3.741 13.546 -0.285 1.00 0.00 H new ATOM 0 HD22 ASN A 50 5.227 13.730 0.653 1.00 0.00 H new ATOM 727 N CYS A 51 8.149 9.258 1.661 1.00 0.00 N ATOM 728 CA CYS A 51 9.261 8.772 2.467 1.00 0.00 C ATOM 729 C CYS A 51 10.552 8.700 1.622 1.00 0.00 C ATOM 730 O CYS A 51 11.656 8.792 2.139 1.00 0.00 O ATOM 731 CB CYS A 51 8.965 7.385 3.079 1.00 0.00 C ATOM 732 SG CYS A 51 7.797 7.299 4.479 1.00 0.00 S ATOM 0 H CYS A 51 7.457 8.548 1.422 1.00 0.00 H new ATOM 0 HA CYS A 51 9.399 9.481 3.284 1.00 0.00 H new ATOM 0 HB2 CYS A 51 8.582 6.744 2.285 1.00 0.00 H new ATOM 0 HB3 CYS A 51 9.912 6.956 3.407 1.00 0.00 H new ATOM 0 HG CYS A 51 6.870 8.198 4.327 1.00 0.00 H new ATOM 737 N ALA A 52 10.390 8.545 0.316 1.00 0.00 N ATOM 738 CA ALA A 52 11.533 8.411 -0.585 1.00 0.00 C ATOM 739 C ALA A 52 12.008 9.772 -1.109 1.00 0.00 C ATOM 740 CB ALA A 52 11.192 7.484 -1.742 1.00 0.00 C ATOM 0 H ALA A 52 9.481 8.509 -0.146 1.00 0.00 H new ATOM 0 HA ALA A 52 12.353 7.976 -0.013 1.00 0.00 H new ATOM 0 HB1 ALA A 52 12.054 7.395 -2.403 1.00 0.00 H new ATOM 0 HB2 ALA A 52 10.929 6.500 -1.354 1.00 0.00 H new ATOM 0 HB3 ALA A 52 10.348 7.892 -2.299 1.00 0.00 H new