USER MOD reduce.3.24.130724 H: found=0, std=0, add=202, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 203 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 30 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 30 ASN C :(NH2R) USER MOD Set 1.1: A 21 SER OG : rot -150:sc= 1.01 USER MOD Set 1.2: A 23 LYS NZ :NH3+ 170:sc= 1.15 (180deg=-0.287) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.0807 (180deg=-0.0807) USER MOD Single : A 7 SER OG : rot 28:sc= 0.579 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -160:sc= 1.28 (180deg=0.152) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= 0 K(o=0,f=0.62) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 7.213 8.426 -0.549 1.00 0.00 N ATOM 2 CA GLY A 1 6.454 9.562 -1.055 1.00 0.00 C ATOM 3 C GLY A 1 5.893 9.376 -2.461 1.00 0.00 C ATOM 4 O GLY A 1 5.536 10.357 -3.111 1.00 0.00 O ATOM 0 H2 GLY A 1 7.556 8.637 0.410 1.00 0.00 H new ATOM 0 HA2 GLY A 1 5.628 9.763 -0.372 1.00 0.00 H new ATOM 0 HA3 GLY A 1 7.096 10.443 -1.048 1.00 0.00 H new ATOM 8 N ILE A 2 5.785 8.135 -2.929 1.00 0.00 N ATOM 9 CA ILE A 2 5.242 7.864 -4.256 1.00 0.00 C ATOM 10 C ILE A 2 4.385 6.607 -4.217 1.00 0.00 C ATOM 11 O ILE A 2 4.629 5.705 -3.419 1.00 0.00 O ATOM 12 CB ILE A 2 6.338 7.707 -5.347 1.00 0.00 C ATOM 13 CG1 ILE A 2 7.351 6.625 -4.962 1.00 0.00 C ATOM 14 CG2 ILE A 2 7.042 9.034 -5.603 1.00 0.00 C ATOM 15 CD1 ILE A 2 8.396 6.357 -6.026 1.00 0.00 C ATOM 0 H ILE A 2 6.066 7.303 -2.410 1.00 0.00 H new ATOM 0 HA ILE A 2 4.641 8.731 -4.529 1.00 0.00 H new ATOM 0 HB ILE A 2 5.847 7.396 -6.269 1.00 0.00 H new ATOM 0 HG12 ILE A 2 7.852 6.922 -4.041 1.00 0.00 H new ATOM 0 HG13 ILE A 2 6.816 5.699 -4.750 1.00 0.00 H new ATOM 0 HG21 ILE A 2 7.805 8.899 -6.370 1.00 0.00 H new ATOM 0 HG22 ILE A 2 6.315 9.773 -5.940 1.00 0.00 H new ATOM 0 HG23 ILE A 2 7.511 9.381 -4.682 1.00 0.00 H new ATOM 0 HD11 ILE A 2 9.077 5.579 -5.680 1.00 0.00 H new ATOM 0 HD12 ILE A 2 7.906 6.029 -6.943 1.00 0.00 H new ATOM 0 HD13 ILE A 2 8.958 7.270 -6.222 1.00 0.00 H new ATOM 27 N PRO A 3 3.350 6.530 -5.055 1.00 0.00 N ATOM 28 CA PRO A 3 2.458 5.373 -5.084 1.00 0.00 C ATOM 29 C PRO A 3 3.164 4.104 -5.541 1.00 0.00 C ATOM 30 O PRO A 3 3.992 4.134 -6.449 1.00 0.00 O ATOM 31 CB PRO A 3 1.372 5.771 -6.088 1.00 0.00 C ATOM 32 CG PRO A 3 1.990 6.838 -6.925 1.00 0.00 C ATOM 33 CD PRO A 3 2.954 7.563 -6.029 1.00 0.00 C ATOM 0 HA PRO A 3 2.071 5.142 -4.092 1.00 0.00 H new ATOM 0 HB2 PRO A 3 1.067 4.920 -6.697 1.00 0.00 H new ATOM 0 HB3 PRO A 3 0.480 6.136 -5.580 1.00 0.00 H new ATOM 0 HG2 PRO A 3 2.504 6.410 -7.785 1.00 0.00 H new ATOM 0 HG3 PRO A 3 1.231 7.518 -7.313 1.00 0.00 H new ATOM 0 HD2 PRO A 3 3.812 7.943 -6.584 1.00 0.00 H new ATOM 0 HD3 PRO A 3 2.486 8.418 -5.541 1.00 0.00 H new ATOM 41 N CYS A 4 2.827 2.989 -4.910 1.00 0.00 N ATOM 42 CA CYS A 4 3.436 1.715 -5.269 1.00 0.00 C ATOM 43 C CYS A 4 2.673 1.071 -6.417 1.00 0.00 C ATOM 44 O CYS A 4 3.230 0.299 -7.193 1.00 0.00 O ATOM 45 CB CYS A 4 3.473 0.778 -4.063 1.00 0.00 C ATOM 46 SG CYS A 4 4.474 1.414 -2.684 1.00 0.00 S ATOM 0 H CYS A 4 2.143 2.939 -4.155 1.00 0.00 H new ATOM 0 HA CYS A 4 4.461 1.901 -5.591 1.00 0.00 H new ATOM 0 HB2 CYS A 4 2.455 0.607 -3.714 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.870 -0.188 -4.375 1.00 0.00 H new ATOM 51 N GLY A 5 1.391 1.394 -6.516 1.00 0.00 N ATOM 52 CA GLY A 5 0.565 0.846 -7.570 1.00 0.00 C ATOM 53 C GLY A 5 -0.389 -0.185 -7.033 1.00 0.00 C ATOM 54 O GLY A 5 -1.476 -0.388 -7.567 1.00 0.00 O ATOM 0 H GLY A 5 0.907 2.029 -5.881 1.00 0.00 H new ATOM 0 HA2 GLY A 5 0.005 1.648 -8.051 1.00 0.00 H new ATOM 0 HA3 GLY A 5 1.198 0.396 -8.335 1.00 0.00 H new ATOM 77 N SER A 7 -3.013 -1.835 -4.472 1.00 0.00 N ATOM 78 CA SER A 7 -4.137 -1.364 -3.693 1.00 0.00 C ATOM 79 C SER A 7 -4.064 -1.919 -2.282 1.00 0.00 C ATOM 80 O SER A 7 -3.237 -2.777 -1.975 1.00 0.00 O ATOM 81 CB SER A 7 -5.448 -1.779 -4.349 1.00 0.00 C ATOM 82 OG SER A 7 -5.294 -1.908 -5.752 1.00 0.00 O ATOM 0 HA SER A 7 -4.097 -0.276 -3.648 1.00 0.00 H new ATOM 0 HB2 SER A 7 -5.786 -2.726 -3.928 1.00 0.00 H new ATOM 0 HB3 SER A 7 -6.219 -1.040 -4.130 1.00 0.00 H new ATOM 0 HG SER A 7 -4.367 -2.151 -5.958 1.00 0.00 H new ATOM 88 N CYS A 8 -4.938 -1.423 -1.441 1.00 0.00 N ATOM 89 CA CYS A 8 -5.010 -1.842 -0.055 1.00 0.00 C ATOM 90 C CYS A 8 -6.453 -1.697 0.418 1.00 0.00 C ATOM 91 O CYS A 8 -6.742 -1.167 1.491 1.00 0.00 O ATOM 92 CB CYS A 8 -4.041 -1.000 0.790 1.00 0.00 C ATOM 93 SG CYS A 8 -4.031 -1.391 2.572 1.00 0.00 S ATOM 0 H CYS A 8 -5.625 -0.713 -1.696 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.713 -2.885 0.053 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.032 -1.133 0.399 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -4.295 0.053 0.666 1.00 0.00 H new ATOM 98 N VAL A 9 -7.369 -2.153 -0.431 1.00 0.00 N ATOM 99 CA VAL A 9 -8.793 -2.069 -0.146 1.00 0.00 C ATOM 100 C VAL A 9 -9.173 -3.019 0.981 1.00 0.00 C ATOM 101 O VAL A 9 -9.930 -2.660 1.886 1.00 0.00 O ATOM 102 CB VAL A 9 -9.641 -2.378 -1.398 1.00 0.00 C ATOM 103 CG1 VAL A 9 -11.107 -2.047 -1.154 1.00 0.00 C ATOM 104 CG2 VAL A 9 -9.115 -1.616 -2.605 1.00 0.00 C ATOM 0 H VAL A 9 -7.146 -2.587 -1.327 1.00 0.00 H new ATOM 0 HA VAL A 9 -9.002 -1.045 0.164 1.00 0.00 H new ATOM 0 HB VAL A 9 -9.562 -3.445 -1.605 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -11.685 -2.273 -2.050 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -11.481 -2.643 -0.321 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -11.206 -0.988 -0.916 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -9.727 -1.848 -3.477 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -9.158 -0.545 -2.406 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -8.083 -1.908 -2.798 1.00 0.00 H new ATOM 114 N TRP A 10 -8.627 -4.219 0.921 1.00 0.00 N ATOM 115 CA TRP A 10 -8.880 -5.237 1.934 1.00 0.00 C ATOM 116 C TRP A 10 -7.564 -5.794 2.461 1.00 0.00 C ATOM 117 O TRP A 10 -7.331 -5.830 3.667 1.00 0.00 O ATOM 118 CB TRP A 10 -9.727 -6.387 1.372 1.00 0.00 C ATOM 119 CG TRP A 10 -11.166 -6.038 1.129 1.00 0.00 C ATOM 120 CD1 TRP A 10 -11.661 -5.160 0.210 1.00 0.00 C ATOM 121 CD2 TRP A 10 -12.301 -6.568 1.825 1.00 0.00 C ATOM 122 NE1 TRP A 10 -13.030 -5.110 0.291 1.00 0.00 N ATOM 123 CE2 TRP A 10 -13.448 -5.967 1.276 1.00 0.00 C ATOM 124 CE3 TRP A 10 -12.457 -7.495 2.862 1.00 0.00 C ATOM 125 CZ2 TRP A 10 -14.732 -6.261 1.726 1.00 0.00 C ATOM 126 CZ3 TRP A 10 -13.731 -7.786 3.307 1.00 0.00 C ATOM 127 CH2 TRP A 10 -14.856 -7.172 2.740 1.00 0.00 C ATOM 0 H TRP A 10 -7.999 -4.518 0.175 1.00 0.00 H new ATOM 0 HA TRP A 10 -9.432 -4.763 2.746 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -9.284 -6.723 0.434 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -9.682 -7.227 2.065 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -11.062 -4.587 -0.482 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -13.638 -4.530 -0.287 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -11.597 -7.974 3.306 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -15.599 -5.787 1.291 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -13.863 -8.500 4.107 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -15.839 -7.422 3.110 1.00 0.00 H new ATOM 138 N ILE A 11 -6.709 -6.229 1.544 1.00 0.00 N ATOM 139 CA ILE A 11 -5.416 -6.787 1.910 1.00 0.00 C ATOM 140 C ILE A 11 -4.376 -5.680 2.068 1.00 0.00 C ATOM 141 O ILE A 11 -4.083 -4.953 1.119 1.00 0.00 O ATOM 142 CB ILE A 11 -4.910 -7.814 0.862 1.00 0.00 C ATOM 143 CG1 ILE A 11 -5.865 -9.011 0.746 1.00 0.00 C ATOM 144 CG2 ILE A 11 -3.510 -8.299 1.216 1.00 0.00 C ATOM 145 CD1 ILE A 11 -7.072 -8.759 -0.135 1.00 0.00 C ATOM 0 H ILE A 11 -6.889 -6.205 0.540 1.00 0.00 H new ATOM 0 HA ILE A 11 -5.553 -7.303 2.860 1.00 0.00 H new ATOM 0 HB ILE A 11 -4.877 -7.308 -0.103 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -5.314 -9.865 0.352 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -6.208 -9.286 1.743 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -3.174 -9.018 0.469 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -2.826 -7.451 1.237 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -3.527 -8.776 2.196 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -7.695 -9.653 -0.163 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -7.650 -7.927 0.268 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -6.741 -8.515 -1.145 1.00 0.00 H new ATOM 157 N PRO A 12 -3.806 -5.545 3.273 1.00 0.00 N ATOM 158 CA PRO A 12 -2.792 -4.537 3.560 1.00 0.00 C ATOM 159 C PRO A 12 -1.403 -4.984 3.105 1.00 0.00 C ATOM 160 O PRO A 12 -1.083 -6.175 3.129 1.00 0.00 O ATOM 161 CB PRO A 12 -2.853 -4.415 5.079 1.00 0.00 C ATOM 162 CG PRO A 12 -3.266 -5.768 5.554 1.00 0.00 C ATOM 163 CD PRO A 12 -4.110 -6.373 4.457 1.00 0.00 C ATOM 0 HA PRO A 12 -2.972 -3.597 3.038 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -1.886 -4.129 5.492 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.569 -3.652 5.386 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -2.394 -6.389 5.759 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -3.832 -5.696 6.483 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.855 -7.419 4.288 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -5.171 -6.340 4.705 1.00 0.00 H new ATOM 171 N CYS A 13 -0.572 -4.035 2.695 1.00 0.00 N ATOM 172 CA CYS A 13 0.775 -4.357 2.233 1.00 0.00 C ATOM 173 C CYS A 13 1.744 -4.413 3.403 1.00 0.00 C ATOM 174 O CYS A 13 2.789 -3.765 3.404 1.00 0.00 O ATOM 175 CB CYS A 13 1.258 -3.321 1.213 1.00 0.00 C ATOM 176 SG CYS A 13 0.049 -2.920 -0.088 1.00 0.00 S ATOM 0 H CYS A 13 -0.803 -3.042 2.672 1.00 0.00 H new ATOM 0 HA CYS A 13 0.741 -5.336 1.755 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.521 -2.405 1.742 1.00 0.00 H new ATOM 0 HB3 CYS A 13 2.169 -3.690 0.743 1.00 0.00 H new ATOM 181 N ILE A 14 1.386 -5.205 4.397 1.00 0.00 N ATOM 182 CA ILE A 14 2.214 -5.365 5.586 1.00 0.00 C ATOM 183 C ILE A 14 3.022 -6.651 5.510 1.00 0.00 C ATOM 184 O ILE A 14 4.243 -6.627 5.319 1.00 0.00 O ATOM 185 CB ILE A 14 1.359 -5.368 6.874 1.00 0.00 C ATOM 186 CG1 ILE A 14 0.503 -4.099 6.947 1.00 0.00 C ATOM 187 CG2 ILE A 14 2.251 -5.481 8.106 1.00 0.00 C ATOM 188 CD1 ILE A 14 -0.439 -4.064 8.132 1.00 0.00 C ATOM 0 H ILE A 14 0.524 -5.751 4.407 1.00 0.00 H new ATOM 0 HA ILE A 14 2.894 -4.514 5.623 1.00 0.00 H new ATOM 0 HB ILE A 14 0.696 -6.233 6.849 1.00 0.00 H new ATOM 0 HG12 ILE A 14 1.160 -3.231 6.992 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -0.079 -4.011 6.030 1.00 0.00 H new ATOM 0 HG21 ILE A 14 1.633 -5.482 9.004 1.00 0.00 H new ATOM 0 HG22 ILE A 14 2.822 -6.408 8.058 1.00 0.00 H new ATOM 0 HG23 ILE A 14 2.936 -4.634 8.138 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -1.010 -3.136 8.115 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -1.122 -4.912 8.079 1.00 0.00 H new ATOM 0 HD13 ILE A 14 0.137 -4.119 9.056 1.00 0.00 H new ATOM 200 N SER A 15 2.327 -7.768 5.644 1.00 0.00 N ATOM 201 CA SER A 15 2.941 -9.097 5.598 1.00 0.00 C ATOM 202 C SER A 15 3.449 -9.445 4.196 1.00 0.00 C ATOM 203 O SER A 15 3.687 -10.607 3.878 1.00 0.00 O ATOM 204 CB SER A 15 1.922 -10.138 6.060 1.00 0.00 C ATOM 205 OG SER A 15 1.299 -9.728 7.267 1.00 0.00 O ATOM 0 H SER A 15 1.317 -7.786 5.788 1.00 0.00 H new ATOM 0 HA SER A 15 3.804 -9.096 6.264 1.00 0.00 H new ATOM 0 HB2 SER A 15 1.168 -10.284 5.287 1.00 0.00 H new ATOM 0 HB3 SER A 15 2.417 -11.098 6.208 1.00 0.00 H new ATOM 0 HG SER A 15 0.649 -10.406 7.546 1.00 0.00 H new ATOM 211 N SER A 16 3.630 -8.425 3.377 1.00 0.00 N ATOM 212 CA SER A 16 4.129 -8.594 2.029 1.00 0.00 C ATOM 213 C SER A 16 5.602 -8.210 1.984 1.00 0.00 C ATOM 214 O SER A 16 6.313 -8.572 1.050 1.00 0.00 O ATOM 215 CB SER A 16 3.318 -7.732 1.056 1.00 0.00 C ATOM 216 OG SER A 16 3.764 -7.894 -0.278 1.00 0.00 O ATOM 0 H SER A 16 3.434 -7.456 3.630 1.00 0.00 H new ATOM 0 HA SER A 16 4.025 -9.637 1.730 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.264 -8.000 1.123 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.399 -6.684 1.343 1.00 0.00 H new ATOM 0 HG SER A 16 3.225 -7.332 -0.873 1.00 0.00 H new ATOM 222 N ALA A 17 6.039 -7.460 3.006 1.00 0.00 N ATOM 223 CA ALA A 17 7.426 -6.995 3.110 1.00 0.00 C ATOM 224 C ALA A 17 7.844 -6.243 1.853 1.00 0.00 C ATOM 225 O ALA A 17 8.955 -6.390 1.350 1.00 0.00 O ATOM 226 CB ALA A 17 8.370 -8.159 3.393 1.00 0.00 C ATOM 0 H ALA A 17 5.444 -7.161 3.778 1.00 0.00 H new ATOM 0 HA ALA A 17 7.488 -6.302 3.949 1.00 0.00 H new ATOM 0 HB1 ALA A 17 9.393 -7.789 3.466 1.00 0.00 H new ATOM 0 HB2 ALA A 17 8.089 -8.635 4.332 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.304 -8.886 2.584 1.00 0.00 H new ATOM 232 N ILE A 18 6.920 -5.438 1.358 1.00 0.00 N ATOM 233 CA ILE A 18 7.140 -4.648 0.155 1.00 0.00 C ATOM 234 C ILE A 18 7.713 -3.270 0.506 1.00 0.00 C ATOM 235 O ILE A 18 8.271 -2.575 -0.343 1.00 0.00 O ATOM 236 CB ILE A 18 5.820 -4.500 -0.643 1.00 0.00 C ATOM 237 CG1 ILE A 18 6.046 -3.750 -1.962 1.00 0.00 C ATOM 238 CG2 ILE A 18 4.759 -3.804 0.194 1.00 0.00 C ATOM 239 CD1 ILE A 18 6.943 -4.487 -2.933 1.00 0.00 C ATOM 0 H ILE A 18 5.998 -5.312 1.776 1.00 0.00 H new ATOM 0 HA ILE A 18 7.866 -5.169 -0.469 1.00 0.00 H new ATOM 0 HB ILE A 18 5.466 -5.502 -0.885 1.00 0.00 H new ATOM 0 HG12 ILE A 18 5.082 -3.569 -2.437 1.00 0.00 H new ATOM 0 HG13 ILE A 18 6.483 -2.775 -1.746 1.00 0.00 H new ATOM 0 HG21 ILE A 18 3.841 -3.711 -0.386 1.00 0.00 H new ATOM 0 HG22 ILE A 18 4.563 -4.389 1.092 1.00 0.00 H new ATOM 0 HG23 ILE A 18 5.112 -2.812 0.477 1.00 0.00 H new ATOM 0 HD11 ILE A 18 7.057 -3.897 -3.842 1.00 0.00 H new ATOM 0 HD12 ILE A 18 7.921 -4.645 -2.477 1.00 0.00 H new ATOM 0 HD13 ILE A 18 6.498 -5.451 -3.180 1.00 0.00 H new ATOM 251 N GLY A 19 7.567 -2.881 1.767 1.00 0.00 N ATOM 252 CA GLY A 19 8.071 -1.592 2.205 1.00 0.00 C ATOM 253 C GLY A 19 7.035 -0.495 2.065 1.00 0.00 C ATOM 254 O GLY A 19 7.187 0.591 2.623 1.00 0.00 O ATOM 0 H GLY A 19 7.110 -3.433 2.493 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.386 -1.662 3.246 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.954 -1.332 1.622 1.00 0.00 H new ATOM 258 N CYS A 20 5.981 -0.781 1.316 1.00 0.00 N ATOM 259 CA CYS A 20 4.917 0.173 1.102 1.00 0.00 C ATOM 260 C CYS A 20 4.009 0.242 2.318 1.00 0.00 C ATOM 261 O CYS A 20 3.866 -0.721 3.069 1.00 0.00 O ATOM 262 CB CYS A 20 4.099 -0.187 -0.134 1.00 0.00 C ATOM 263 SG CYS A 20 5.066 -0.246 -1.678 1.00 0.00 S ATOM 0 H CYS A 20 5.844 -1.675 0.845 1.00 0.00 H new ATOM 0 HA CYS A 20 5.374 1.150 0.943 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.629 -1.158 0.025 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.296 0.541 -0.249 1.00 0.00 H new ATOM 268 N SER A 21 3.403 1.389 2.489 1.00 0.00 N ATOM 269 CA SER A 21 2.498 1.628 3.598 1.00 0.00 C ATOM 270 C SER A 21 1.094 1.926 3.084 1.00 0.00 C ATOM 271 O SER A 21 0.925 2.677 2.122 1.00 0.00 O ATOM 272 CB SER A 21 3.016 2.787 4.456 1.00 0.00 C ATOM 273 OG SER A 21 3.253 3.946 3.667 1.00 0.00 O ATOM 0 H SER A 21 3.519 2.188 1.866 1.00 0.00 H new ATOM 0 HA SER A 21 2.452 0.731 4.215 1.00 0.00 H new ATOM 0 HB2 SER A 21 2.291 3.017 5.236 1.00 0.00 H new ATOM 0 HB3 SER A 21 3.938 2.489 4.955 1.00 0.00 H new ATOM 0 HG SER A 21 3.979 4.470 4.065 1.00 0.00 H new ATOM 279 N CYS A 22 0.099 1.327 3.720 1.00 0.00 N ATOM 280 CA CYS A 22 -1.291 1.516 3.327 1.00 0.00 C ATOM 281 C CYS A 22 -1.762 2.935 3.648 1.00 0.00 C ATOM 282 O CYS A 22 -1.584 3.419 4.767 1.00 0.00 O ATOM 283 CB CYS A 22 -2.173 0.491 4.046 1.00 0.00 C ATOM 284 SG CYS A 22 -3.897 0.430 3.462 1.00 0.00 S ATOM 0 H CYS A 22 0.229 0.702 4.516 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.371 1.370 2.250 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.728 -0.497 3.928 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.172 0.716 5.113 1.00 0.00 H new ATOM 289 N LYS A 23 -2.355 3.589 2.655 1.00 0.00 N ATOM 290 CA LYS A 23 -2.863 4.949 2.791 1.00 0.00 C ATOM 291 C LYS A 23 -4.040 5.152 1.844 1.00 0.00 C ATOM 292 O LYS A 23 -3.901 4.988 0.635 1.00 0.00 O ATOM 293 CB LYS A 23 -1.767 5.976 2.476 1.00 0.00 C ATOM 294 CG LYS A 23 -0.729 6.128 3.575 1.00 0.00 C ATOM 295 CD LYS A 23 0.441 6.988 3.129 1.00 0.00 C ATOM 296 CE LYS A 23 1.417 7.226 4.269 1.00 0.00 C ATOM 297 NZ LYS A 23 1.862 5.952 4.898 1.00 0.00 N ATOM 0 H LYS A 23 -2.497 3.188 1.728 1.00 0.00 H new ATOM 0 HA LYS A 23 -3.188 5.095 3.821 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -1.265 5.685 1.554 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -2.232 6.945 2.293 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -1.193 6.574 4.455 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -0.365 5.144 3.870 1.00 0.00 H new ATOM 0 HD2 LYS A 23 0.957 6.502 2.301 1.00 0.00 H new ATOM 0 HD3 LYS A 23 0.072 7.944 2.758 1.00 0.00 H new ATOM 0 HE2 LYS A 23 2.285 7.768 3.895 1.00 0.00 H new ATOM 0 HE3 LYS A 23 0.947 7.858 5.023 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 2.648 6.144 5.552 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 1.070 5.529 5.423 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 2.179 5.292 4.159 1.00 0.00 H new ATOM 311 N SER A 24 -5.195 5.497 2.402 1.00 0.00 N ATOM 312 CA SER A 24 -6.407 5.717 1.613 1.00 0.00 C ATOM 313 C SER A 24 -6.716 4.508 0.731 1.00 0.00 C ATOM 314 O SER A 24 -7.078 4.638 -0.437 1.00 0.00 O ATOM 315 CB SER A 24 -6.271 6.989 0.770 1.00 0.00 C ATOM 316 OG SER A 24 -5.931 8.099 1.586 1.00 0.00 O ATOM 0 H SER A 24 -5.320 5.632 3.405 1.00 0.00 H new ATOM 0 HA SER A 24 -7.243 5.847 2.300 1.00 0.00 H new ATOM 0 HB2 SER A 24 -5.506 6.845 0.007 1.00 0.00 H new ATOM 0 HB3 SER A 24 -7.208 7.188 0.249 1.00 0.00 H new ATOM 0 HG SER A 24 -5.847 8.901 1.029 1.00 0.00 H new ATOM 322 N LYS A 25 -6.566 3.334 1.331 1.00 0.00 N ATOM 323 CA LYS A 25 -6.815 2.051 0.666 1.00 0.00 C ATOM 324 C LYS A 25 -5.887 1.817 -0.531 1.00 0.00 C ATOM 325 O LYS A 25 -6.198 1.025 -1.424 1.00 0.00 O ATOM 326 CB LYS A 25 -8.286 1.930 0.251 1.00 0.00 C ATOM 327 CG LYS A 25 -9.092 1.014 1.158 1.00 0.00 C ATOM 328 CD LYS A 25 -9.058 1.473 2.608 1.00 0.00 C ATOM 329 CE LYS A 25 -9.271 0.313 3.571 1.00 0.00 C ATOM 330 NZ LYS A 25 -10.530 -0.431 3.291 1.00 0.00 N ATOM 0 H LYS A 25 -6.266 3.239 2.301 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.591 1.270 1.392 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.739 2.921 0.251 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.339 1.556 -0.771 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -10.125 0.980 0.813 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -8.699 -0.001 1.090 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -8.099 1.948 2.817 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -9.829 2.226 2.769 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -8.425 -0.371 3.505 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -9.295 0.692 4.593 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -10.809 -0.971 4.135 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -11.284 0.242 3.045 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -10.377 -1.085 2.497 1.00 0.00 H new ATOM 344 N VAL A 26 -4.736 2.479 -0.521 1.00 0.00 N ATOM 345 CA VAL A 26 -3.731 2.333 -1.572 1.00 0.00 C ATOM 346 C VAL A 26 -2.355 2.345 -0.912 1.00 0.00 C ATOM 347 O VAL A 26 -2.127 3.111 0.016 1.00 0.00 O ATOM 348 CB VAL A 26 -3.805 3.471 -2.622 1.00 0.00 C ATOM 349 CG1 VAL A 26 -2.777 3.259 -3.723 1.00 0.00 C ATOM 350 CG2 VAL A 26 -5.202 3.580 -3.218 1.00 0.00 C ATOM 0 H VAL A 26 -4.471 3.133 0.216 1.00 0.00 H new ATOM 0 HA VAL A 26 -3.916 1.397 -2.099 1.00 0.00 H new ATOM 0 HB VAL A 26 -3.579 4.407 -2.111 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -2.848 4.070 -4.448 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -1.777 3.246 -3.290 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -2.969 2.309 -4.222 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -5.223 4.387 -3.951 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -5.464 2.641 -3.705 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -5.920 3.791 -2.426 1.00 0.00 H new ATOM 360 N CYS A 27 -1.442 1.500 -1.347 1.00 0.00 N ATOM 361 CA CYS A 27 -0.133 1.479 -0.716 1.00 0.00 C ATOM 362 C CYS A 27 0.838 2.447 -1.384 1.00 0.00 C ATOM 363 O CYS A 27 0.944 2.521 -2.614 1.00 0.00 O ATOM 364 CB CYS A 27 0.431 0.069 -0.652 1.00 0.00 C ATOM 365 SG CYS A 27 -0.570 -1.048 0.392 1.00 0.00 S ATOM 0 H CYS A 27 -1.572 0.837 -2.111 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.265 1.823 0.310 1.00 0.00 H new ATOM 0 HB2 CYS A 27 0.490 -0.340 -1.661 1.00 0.00 H new ATOM 0 HB3 CYS A 27 1.449 0.107 -0.263 1.00 0.00 H new ATOM 370 N TYR A 28 1.527 3.195 -0.537 1.00 0.00 N ATOM 371 CA TYR A 28 2.490 4.202 -0.967 1.00 0.00 C ATOM 372 C TYR A 28 3.845 3.971 -0.342 1.00 0.00 C ATOM 373 O TYR A 28 3.952 3.385 0.735 1.00 0.00 O ATOM 374 CB TYR A 28 2.014 5.597 -0.594 1.00 0.00 C ATOM 375 CG TYR A 28 1.186 6.252 -1.656 1.00 0.00 C ATOM 376 CD1 TYR A 28 0.081 5.615 -2.193 1.00 0.00 C ATOM 377 CD2 TYR A 28 1.524 7.503 -2.138 1.00 0.00 C ATOM 378 CE1 TYR A 28 -0.667 6.209 -3.180 1.00 0.00 C ATOM 379 CE2 TYR A 28 0.784 8.108 -3.123 1.00 0.00 C ATOM 380 CZ TYR A 28 -0.314 7.458 -3.646 1.00 0.00 C ATOM 381 OH TYR A 28 -1.059 8.055 -4.636 1.00 0.00 O ATOM 0 H TYR A 28 1.435 3.122 0.476 1.00 0.00 H new ATOM 0 HA TYR A 28 2.576 4.118 -2.050 1.00 0.00 H new ATOM 0 HB2 TYR A 28 1.431 5.539 0.325 1.00 0.00 H new ATOM 0 HB3 TYR A 28 2.881 6.223 -0.383 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -0.197 4.636 -1.831 1.00 0.00 H new ATOM 0 HD2 TYR A 28 2.385 8.013 -1.732 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -1.527 5.700 -3.589 1.00 0.00 H new ATOM 0 HE2 TYR A 28 1.060 9.087 -3.486 1.00 0.00 H new ATOM 0 HH TYR A 28 -0.677 8.932 -4.849 1.00 0.00 H new ATOM 391 N ARG A 29 4.882 4.430 -1.020 1.00 0.00 N ATOM 392 CA ARG A 29 6.230 4.258 -0.530 1.00 0.00 C ATOM 393 C ARG A 29 7.136 5.355 -1.028 1.00 0.00 C ATOM 394 O ARG A 29 7.032 5.784 -2.163 1.00 0.00 O ATOM 395 CB ARG A 29 6.745 2.919 -0.983 1.00 0.00 C ATOM 396 CG ARG A 29 8.146 2.568 -0.508 1.00 0.00 C ATOM 397 CD ARG A 29 8.548 1.168 -0.957 1.00 0.00 C ATOM 398 NE ARG A 29 8.106 0.863 -2.326 1.00 0.00 N ATOM 399 CZ ARG A 29 8.552 1.473 -3.430 1.00 0.00 C ATOM 400 NH1 ARG A 29 9.512 2.391 -3.358 1.00 0.00 N ATOM 401 NH2 ARG A 29 8.040 1.147 -4.614 1.00 0.00 N ATOM 0 H ARG A 29 4.812 4.924 -1.910 1.00 0.00 H new ATOM 0 HA ARG A 29 6.219 4.306 0.559 1.00 0.00 H new ATOM 0 HB2 ARG A 29 6.058 2.147 -0.636 1.00 0.00 H new ATOM 0 HB3 ARG A 29 6.731 2.892 -2.073 1.00 0.00 H new ATOM 0 HG2 ARG A 29 8.858 3.296 -0.898 1.00 0.00 H new ATOM 0 HG3 ARG A 29 8.190 2.630 0.579 1.00 0.00 H new ATOM 0 HD2 ARG A 29 9.632 1.069 -0.899 1.00 0.00 H new ATOM 0 HD3 ARG A 29 8.124 0.435 -0.271 1.00 0.00 H new ATOM 0 HE ARG A 29 7.406 0.130 -2.443 1.00 0.00 H new ATOM 0 HH11 ARG A 29 9.916 2.636 -2.454 1.00 0.00 H new ATOM 0 HH12 ARG A 29 9.844 2.849 -4.207 1.00 0.00 H new ATOM 0 HH21 ARG A 29 7.312 0.436 -4.676 1.00 0.00 H new ATOM 0 HH22 ARG A 29 8.376 1.608 -5.459 1.00 0.00 H new ATOM 415 N ASN A 30 8.025 5.771 -0.157 1.00 0.00 N ATOM 416 CA ASN A 30 9.005 6.827 -0.446 1.00 0.00 C ATOM 417 C ASN A 30 8.338 8.027 -1.118 1.00 0.00 C ATOM 418 O ASN A 30 8.827 8.567 -2.106 1.00 0.00 O ATOM 419 CB ASN A 30 10.153 6.284 -1.311 1.00 0.00 C ATOM 420 CG ASN A 30 11.449 7.061 -1.127 1.00 0.00 C ATOM 421 OD1 ASN A 30 11.505 8.267 -1.334 1.00 0.00 O ATOM 422 ND2 ASN A 30 12.506 6.365 -0.733 1.00 0.00 N ATOM 0 H ASN A 30 8.101 5.391 0.786 1.00 0.00 H new ATOM 0 HA ASN A 30 9.424 7.165 0.502 1.00 0.00 H new ATOM 0 HB2 ASN A 30 10.324 5.237 -1.063 1.00 0.00 H new ATOM 0 HB3 ASN A 30 9.859 6.319 -2.360 1.00 0.00 H new ATOM 0 HD21 ASN A 30 13.401 6.833 -0.593 1.00 0.00 H new ATOM 0 HD22 ASN A 30 12.424 5.362 -0.570 1.00 0.00 H new