USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 185 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 10 GLN : amide:sc= -0.22 K(o=-0.22,f=-2.6!) USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=-0.097) USER MOD Single : A 28 SER OG : rot 180:sc= 0.184 USER MOD ----------------------------------------------------------------- ATOM 66 N CYS A 5 33.776 33.306 15.804 1.00 0.00 N ATOM 67 CA CYS A 5 35.158 33.874 15.881 1.00 0.00 C ATOM 68 C CYS A 5 35.655 34.223 14.468 1.00 0.00 C ATOM 69 O CYS A 5 35.248 33.604 13.505 1.00 0.00 O ATOM 70 CB CYS A 5 36.017 32.778 16.534 1.00 0.00 C ATOM 71 SG CYS A 5 36.717 31.683 15.271 1.00 0.00 S ATOM 0 HA CYS A 5 35.203 34.795 16.462 1.00 0.00 H new ATOM 0 HB2 CYS A 5 36.820 33.234 17.114 1.00 0.00 H new ATOM 0 HB3 CYS A 5 35.410 32.199 17.230 1.00 0.00 H new ATOM 76 N PRO A 6 36.514 35.214 14.389 1.00 0.00 N ATOM 77 CA PRO A 6 37.053 35.660 13.078 1.00 0.00 C ATOM 78 C PRO A 6 38.205 34.758 12.602 1.00 0.00 C ATOM 79 O PRO A 6 39.229 35.233 12.141 1.00 0.00 O ATOM 80 CB PRO A 6 37.552 37.070 13.371 1.00 0.00 C ATOM 81 CG PRO A 6 37.849 37.099 14.840 1.00 0.00 C ATOM 82 CD PRO A 6 37.057 35.997 15.500 1.00 0.00 C ATOM 0 HA PRO A 6 36.310 35.620 12.281 1.00 0.00 H new ATOM 0 HB2 PRO A 6 38.443 37.299 12.787 1.00 0.00 H new ATOM 0 HB3 PRO A 6 36.800 37.814 13.109 1.00 0.00 H new ATOM 0 HG2 PRO A 6 38.916 36.959 15.016 1.00 0.00 H new ATOM 0 HG3 PRO A 6 37.581 38.067 15.264 1.00 0.00 H new ATOM 0 HD2 PRO A 6 37.689 35.386 16.144 1.00 0.00 H new ATOM 0 HD3 PRO A 6 36.261 36.401 16.126 1.00 0.00 H new ATOM 90 N GLY A 7 38.040 33.468 12.700 1.00 0.00 N ATOM 91 CA GLY A 7 39.117 32.530 12.253 1.00 0.00 C ATOM 92 C GLY A 7 38.847 31.124 12.803 1.00 0.00 C ATOM 93 O GLY A 7 39.750 30.440 13.250 1.00 0.00 O ATOM 0 H GLY A 7 37.203 33.018 13.071 1.00 0.00 H new ATOM 0 HA2 GLY A 7 39.158 32.502 11.164 1.00 0.00 H new ATOM 0 HA3 GLY A 7 40.087 32.885 12.600 1.00 0.00 H new ATOM 97 N CYS A 8 37.612 30.690 12.775 1.00 0.00 N ATOM 98 CA CYS A 8 37.274 29.327 13.299 1.00 0.00 C ATOM 99 C CYS A 8 37.622 28.258 12.254 1.00 0.00 C ATOM 100 O CYS A 8 38.152 28.557 11.198 1.00 0.00 O ATOM 101 CB CYS A 8 35.762 29.358 13.559 1.00 0.00 C ATOM 102 SG CYS A 8 35.432 30.126 15.170 1.00 0.00 S ATOM 0 H CYS A 8 36.820 31.220 12.412 1.00 0.00 H new ATOM 0 HA CYS A 8 37.833 29.083 14.202 1.00 0.00 H new ATOM 0 HB2 CYS A 8 35.259 29.917 12.770 1.00 0.00 H new ATOM 0 HB3 CYS A 8 35.359 28.345 13.539 1.00 0.00 H new ATOM 107 N GLY A 9 37.334 27.012 12.537 1.00 0.00 N ATOM 108 CA GLY A 9 37.650 25.923 11.562 1.00 0.00 C ATOM 109 C GLY A 9 36.499 25.766 10.566 1.00 0.00 C ATOM 110 O GLY A 9 36.566 26.247 9.452 1.00 0.00 O ATOM 0 H GLY A 9 36.893 26.701 13.403 1.00 0.00 H new ATOM 0 HA2 GLY A 9 38.573 26.155 11.031 1.00 0.00 H new ATOM 0 HA3 GLY A 9 37.814 24.985 12.092 1.00 0.00 H new ATOM 114 N GLN A 10 35.444 25.093 10.958 1.00 0.00 N ATOM 115 CA GLN A 10 34.286 24.896 10.031 1.00 0.00 C ATOM 116 C GLN A 10 33.588 26.233 9.745 1.00 0.00 C ATOM 117 O GLN A 10 33.682 26.764 8.657 1.00 0.00 O ATOM 118 CB GLN A 10 33.334 23.933 10.760 1.00 0.00 C ATOM 119 CG GLN A 10 33.405 22.545 10.114 1.00 0.00 C ATOM 120 CD GLN A 10 32.033 22.171 9.545 1.00 0.00 C ATOM 121 OE1 GLN A 10 31.020 22.375 10.184 1.00 0.00 O ATOM 122 NE2 GLN A 10 31.954 21.632 8.363 1.00 0.00 N ATOM 0 H GLN A 10 35.335 24.672 11.880 1.00 0.00 H new ATOM 0 HA GLN A 10 34.604 24.496 9.068 1.00 0.00 H new ATOM 0 HB2 GLN A 10 33.605 23.868 11.814 1.00 0.00 H new ATOM 0 HB3 GLN A 10 32.313 24.313 10.716 1.00 0.00 H new ATOM 0 HG2 GLN A 10 34.152 22.540 9.321 1.00 0.00 H new ATOM 0 HG3 GLN A 10 33.718 21.806 10.851 1.00 0.00 H new ATOM 0 HE21 GLN A 10 32.802 21.459 7.824 1.00 0.00 H new ATOM 0 HE22 GLN A 10 31.044 21.382 7.976 1.00 0.00 H new ATOM 131 N GLY A 11 32.884 26.777 10.707 1.00 0.00 N ATOM 132 CA GLY A 11 32.174 28.076 10.482 1.00 0.00 C ATOM 133 C GLY A 11 30.961 27.872 9.556 1.00 0.00 C ATOM 134 O GLY A 11 30.338 28.828 9.128 1.00 0.00 O ATOM 0 H GLY A 11 32.770 26.378 11.639 1.00 0.00 H new ATOM 0 HA2 GLY A 11 31.846 28.488 11.436 1.00 0.00 H new ATOM 0 HA3 GLY A 11 32.859 28.800 10.041 1.00 0.00 H new ATOM 138 N VAL A 12 30.620 26.644 9.245 1.00 0.00 N ATOM 139 CA VAL A 12 29.454 26.375 8.353 1.00 0.00 C ATOM 140 C VAL A 12 29.003 24.919 8.554 1.00 0.00 C ATOM 141 O VAL A 12 29.378 24.027 7.816 1.00 0.00 O ATOM 142 CB VAL A 12 29.962 26.645 6.921 1.00 0.00 C ATOM 143 CG1 VAL A 12 31.238 25.839 6.642 1.00 0.00 C ATOM 144 CG2 VAL A 12 28.883 26.261 5.901 1.00 0.00 C ATOM 0 H VAL A 12 31.106 25.811 9.576 1.00 0.00 H new ATOM 0 HA VAL A 12 28.588 27.002 8.564 1.00 0.00 H new ATOM 0 HB VAL A 12 30.187 27.708 6.830 1.00 0.00 H new ATOM 0 HG11 VAL A 12 31.582 26.042 5.628 1.00 0.00 H new ATOM 0 HG12 VAL A 12 32.013 26.127 7.352 1.00 0.00 H new ATOM 0 HG13 VAL A 12 31.027 24.775 6.747 1.00 0.00 H new ATOM 0 HG21 VAL A 12 29.250 26.455 4.893 1.00 0.00 H new ATOM 0 HG22 VAL A 12 28.646 25.202 6.004 1.00 0.00 H new ATOM 0 HG23 VAL A 12 27.985 26.853 6.081 1.00 0.00 H new ATOM 154 N GLN A 13 28.222 24.680 9.574 1.00 0.00 N ATOM 155 CA GLN A 13 27.751 23.288 9.865 1.00 0.00 C ATOM 156 C GLN A 13 27.093 22.657 8.628 1.00 0.00 C ATOM 157 O GLN A 13 25.948 22.922 8.321 1.00 0.00 O ATOM 158 CB GLN A 13 26.726 23.439 10.994 1.00 0.00 C ATOM 159 CG GLN A 13 26.230 22.055 11.443 1.00 0.00 C ATOM 160 CD GLN A 13 24.702 21.993 11.333 1.00 0.00 C ATOM 161 OE1 GLN A 13 24.013 22.860 11.833 1.00 0.00 O ATOM 162 NE2 GLN A 13 24.138 21.000 10.708 1.00 0.00 N ATOM 0 H GLN A 13 27.887 25.391 10.223 1.00 0.00 H new ATOM 0 HA GLN A 13 28.579 22.635 10.143 1.00 0.00 H new ATOM 0 HB2 GLN A 13 27.176 23.964 11.837 1.00 0.00 H new ATOM 0 HB3 GLN A 13 25.885 24.043 10.654 1.00 0.00 H new ATOM 0 HG2 GLN A 13 26.681 21.278 10.825 1.00 0.00 H new ATOM 0 HG3 GLN A 13 26.538 21.863 12.471 1.00 0.00 H new ATOM 0 HE21 GLN A 13 24.713 20.270 10.287 1.00 0.00 H new ATOM 0 HE22 GLN A 13 23.121 20.952 10.639 1.00 0.00 H new ATOM 171 N ALA A 14 27.810 21.813 7.936 1.00 0.00 N ATOM 172 CA ALA A 14 27.239 21.140 6.727 1.00 0.00 C ATOM 173 C ALA A 14 26.992 19.654 7.034 1.00 0.00 C ATOM 174 O ALA A 14 27.091 18.805 6.171 1.00 0.00 O ATOM 175 CB ALA A 14 28.309 21.306 5.637 1.00 0.00 C ATOM 0 H ALA A 14 28.773 21.557 8.155 1.00 0.00 H new ATOM 0 HA ALA A 14 26.285 21.566 6.417 1.00 0.00 H new ATOM 0 HB1 ALA A 14 27.965 20.837 4.715 1.00 0.00 H new ATOM 0 HB2 ALA A 14 28.487 22.367 5.460 1.00 0.00 H new ATOM 0 HB3 ALA A 14 29.235 20.832 5.961 1.00 0.00 H new ATOM 181 N GLY A 15 26.678 19.337 8.264 1.00 0.00 N ATOM 182 CA GLY A 15 26.435 17.917 8.645 1.00 0.00 C ATOM 183 C GLY A 15 26.969 17.695 10.060 1.00 0.00 C ATOM 184 O GLY A 15 26.250 17.826 11.029 1.00 0.00 O ATOM 0 H GLY A 15 26.579 20.008 9.026 1.00 0.00 H new ATOM 0 HA2 GLY A 15 25.370 17.691 8.603 1.00 0.00 H new ATOM 0 HA3 GLY A 15 26.931 17.247 7.943 1.00 0.00 H new ATOM 188 N CYS A 16 28.232 17.387 10.188 1.00 0.00 N ATOM 189 CA CYS A 16 28.821 17.176 11.545 1.00 0.00 C ATOM 190 C CYS A 16 29.716 18.364 11.905 1.00 0.00 C ATOM 191 O CYS A 16 30.837 18.452 11.439 1.00 0.00 O ATOM 192 CB CYS A 16 29.642 15.890 11.430 1.00 0.00 C ATOM 193 SG CYS A 16 28.628 14.600 10.662 1.00 0.00 S ATOM 0 H CYS A 16 28.883 17.272 9.411 1.00 0.00 H new ATOM 0 HA CYS A 16 28.063 17.096 12.324 1.00 0.00 H new ATOM 0 HB2 CYS A 16 30.537 16.068 10.834 1.00 0.00 H new ATOM 0 HB3 CYS A 16 29.975 15.568 12.417 1.00 0.00 H new ATOM 198 N PRO A 17 29.188 19.255 12.710 1.00 0.00 N ATOM 199 CA PRO A 17 29.956 20.468 13.113 1.00 0.00 C ATOM 200 C PRO A 17 31.084 20.128 14.109 1.00 0.00 C ATOM 201 O PRO A 17 31.166 20.700 15.181 1.00 0.00 O ATOM 202 CB PRO A 17 28.893 21.353 13.764 1.00 0.00 C ATOM 203 CG PRO A 17 27.827 20.414 14.237 1.00 0.00 C ATOM 204 CD PRO A 17 27.847 19.220 13.319 1.00 0.00 C ATOM 0 HA PRO A 17 30.459 20.945 12.272 1.00 0.00 H new ATOM 0 HB2 PRO A 17 29.311 21.923 14.594 1.00 0.00 H new ATOM 0 HB3 PRO A 17 28.493 22.075 13.052 1.00 0.00 H new ATOM 0 HG2 PRO A 17 28.011 20.110 15.268 1.00 0.00 H new ATOM 0 HG3 PRO A 17 26.851 20.898 14.217 1.00 0.00 H new ATOM 0 HD2 PRO A 17 27.683 18.293 13.868 1.00 0.00 H new ATOM 0 HD3 PRO A 17 27.064 19.286 12.563 1.00 0.00 H new ATOM 212 N GLY A 18 31.963 19.222 13.763 1.00 0.00 N ATOM 213 CA GLY A 18 33.080 18.872 14.695 1.00 0.00 C ATOM 214 C GLY A 18 33.557 17.431 14.469 1.00 0.00 C ATOM 215 O GLY A 18 33.917 16.749 15.406 1.00 0.00 O ATOM 0 H GLY A 18 31.957 18.711 12.880 1.00 0.00 H new ATOM 0 HA2 GLY A 18 33.911 19.561 14.546 1.00 0.00 H new ATOM 0 HA3 GLY A 18 32.748 18.991 15.726 1.00 0.00 H new ATOM 219 N GLY A 19 33.578 16.963 13.247 1.00 0.00 N ATOM 220 CA GLY A 19 34.047 15.571 12.988 1.00 0.00 C ATOM 221 C GLY A 19 32.907 14.580 13.245 1.00 0.00 C ATOM 222 O GLY A 19 32.178 14.686 14.209 1.00 0.00 O ATOM 0 H GLY A 19 33.291 17.485 12.419 1.00 0.00 H new ATOM 0 HA2 GLY A 19 34.394 15.481 11.959 1.00 0.00 H new ATOM 0 HA3 GLY A 19 34.895 15.338 13.632 1.00 0.00 H new ATOM 226 N CYS A 20 32.754 13.616 12.386 1.00 0.00 N ATOM 227 CA CYS A 20 31.665 12.602 12.573 1.00 0.00 C ATOM 228 C CYS A 20 32.267 11.207 12.789 1.00 0.00 C ATOM 229 O CYS A 20 31.650 10.204 12.481 1.00 0.00 O ATOM 230 CB CYS A 20 30.846 12.635 11.277 1.00 0.00 C ATOM 231 SG CYS A 20 29.103 12.923 11.677 1.00 0.00 S ATOM 0 H CYS A 20 33.334 13.480 11.558 1.00 0.00 H new ATOM 0 HA CYS A 20 31.050 12.824 13.445 1.00 0.00 H new ATOM 0 HB2 CYS A 20 31.215 13.423 10.620 1.00 0.00 H new ATOM 0 HB3 CYS A 20 30.957 11.693 10.739 1.00 0.00 H new ATOM 236 N VAL A 21 33.463 11.128 13.317 1.00 0.00 N ATOM 237 CA VAL A 21 34.093 9.793 13.549 1.00 0.00 C ATOM 238 C VAL A 21 34.680 9.700 14.976 1.00 0.00 C ATOM 239 O VAL A 21 35.367 8.755 15.310 1.00 0.00 O ATOM 240 CB VAL A 21 35.194 9.695 12.476 1.00 0.00 C ATOM 241 CG1 VAL A 21 36.318 10.696 12.774 1.00 0.00 C ATOM 242 CG2 VAL A 21 35.769 8.272 12.443 1.00 0.00 C ATOM 0 H VAL A 21 34.029 11.929 13.597 1.00 0.00 H new ATOM 0 HA VAL A 21 33.377 8.974 13.473 1.00 0.00 H new ATOM 0 HB VAL A 21 34.756 9.930 11.506 1.00 0.00 H new ATOM 0 HG11 VAL A 21 37.089 10.616 12.008 1.00 0.00 H new ATOM 0 HG12 VAL A 21 35.913 11.708 12.777 1.00 0.00 H new ATOM 0 HG13 VAL A 21 36.752 10.476 13.750 1.00 0.00 H new ATOM 0 HG21 VAL A 21 36.547 8.211 11.682 1.00 0.00 H new ATOM 0 HG22 VAL A 21 36.195 8.029 13.417 1.00 0.00 H new ATOM 0 HG23 VAL A 21 34.975 7.564 12.207 1.00 0.00 H new ATOM 252 N GLU A 22 34.418 10.671 15.823 1.00 0.00 N ATOM 253 CA GLU A 22 34.960 10.627 17.210 1.00 0.00 C ATOM 254 C GLU A 22 33.904 10.113 18.202 1.00 0.00 C ATOM 255 O GLU A 22 34.055 10.246 19.400 1.00 0.00 O ATOM 256 CB GLU A 22 35.324 12.074 17.528 1.00 0.00 C ATOM 257 CG GLU A 22 36.640 12.438 16.836 1.00 0.00 C ATOM 258 CD GLU A 22 37.824 12.000 17.698 1.00 0.00 C ATOM 259 OE1 GLU A 22 38.196 12.747 18.584 1.00 0.00 O ATOM 260 OE2 GLU A 22 38.346 10.932 17.450 1.00 0.00 O ATOM 0 H GLU A 22 33.851 11.491 15.607 1.00 0.00 H new ATOM 0 HA GLU A 22 35.812 9.952 17.291 1.00 0.00 H new ATOM 0 HB2 GLU A 22 34.529 12.741 17.194 1.00 0.00 H new ATOM 0 HB3 GLU A 22 35.420 12.207 18.606 1.00 0.00 H new ATOM 0 HG2 GLU A 22 36.692 11.956 15.860 1.00 0.00 H new ATOM 0 HG3 GLU A 22 36.684 13.513 16.663 1.00 0.00 H new ATOM 267 N GLU A 23 32.845 9.519 17.714 1.00 0.00 N ATOM 268 CA GLU A 23 31.790 8.986 18.624 1.00 0.00 C ATOM 269 C GLU A 23 31.179 7.719 18.013 1.00 0.00 C ATOM 270 O GLU A 23 31.156 6.672 18.631 1.00 0.00 O ATOM 271 CB GLU A 23 30.738 10.099 18.748 1.00 0.00 C ATOM 272 CG GLU A 23 29.943 9.936 20.050 1.00 0.00 C ATOM 273 CD GLU A 23 29.583 11.309 20.617 1.00 0.00 C ATOM 274 OE1 GLU A 23 28.936 12.075 19.920 1.00 0.00 O ATOM 275 OE2 GLU A 23 29.955 11.575 21.745 1.00 0.00 O ATOM 0 H GLU A 23 32.666 9.380 16.719 1.00 0.00 H new ATOM 0 HA GLU A 23 32.187 8.716 19.603 1.00 0.00 H new ATOM 0 HB2 GLU A 23 31.226 11.074 18.731 1.00 0.00 H new ATOM 0 HB3 GLU A 23 30.061 10.066 17.894 1.00 0.00 H new ATOM 0 HG2 GLU A 23 29.036 9.361 19.863 1.00 0.00 H new ATOM 0 HG3 GLU A 23 30.531 9.376 20.777 1.00 0.00 H new ATOM 282 N GLU A 24 30.694 7.807 16.802 1.00 0.00 N ATOM 283 CA GLU A 24 30.096 6.621 16.145 1.00 0.00 C ATOM 284 C GLU A 24 30.789 6.356 14.801 1.00 0.00 C ATOM 285 O GLU A 24 30.525 7.022 13.816 1.00 0.00 O ATOM 286 CB GLU A 24 28.610 6.968 15.943 1.00 0.00 C ATOM 287 CG GLU A 24 28.449 8.394 15.374 1.00 0.00 C ATOM 288 CD GLU A 24 27.255 8.444 14.421 1.00 0.00 C ATOM 289 OE1 GLU A 24 27.350 7.874 13.350 1.00 0.00 O ATOM 290 OE2 GLU A 24 26.266 9.061 14.774 1.00 0.00 O ATOM 0 H GLU A 24 30.689 8.659 16.241 1.00 0.00 H new ATOM 0 HA GLU A 24 30.213 5.717 16.742 1.00 0.00 H new ATOM 0 HB2 GLU A 24 28.153 6.248 15.264 1.00 0.00 H new ATOM 0 HB3 GLU A 24 28.082 6.890 16.893 1.00 0.00 H new ATOM 0 HG2 GLU A 24 28.306 9.105 16.188 1.00 0.00 H new ATOM 0 HG3 GLU A 24 29.357 8.690 14.848 1.00 0.00 H new ATOM 297 N ASP A 25 31.677 5.396 14.753 1.00 0.00 N ATOM 298 CA ASP A 25 32.382 5.093 13.469 1.00 0.00 C ATOM 299 C ASP A 25 32.018 3.683 12.973 1.00 0.00 C ATOM 300 O ASP A 25 32.756 3.069 12.217 1.00 0.00 O ATOM 301 CB ASP A 25 33.881 5.208 13.798 1.00 0.00 C ATOM 302 CG ASP A 25 34.394 3.942 14.498 1.00 0.00 C ATOM 303 OD1 ASP A 25 33.730 3.467 15.400 1.00 0.00 O ATOM 304 OD2 ASP A 25 35.457 3.474 14.119 1.00 0.00 O ATOM 0 H ASP A 25 31.944 4.810 15.544 1.00 0.00 H new ATOM 0 HA ASP A 25 32.098 5.776 12.668 1.00 0.00 H new ATOM 0 HB2 ASP A 25 34.446 5.374 12.881 1.00 0.00 H new ATOM 0 HB3 ASP A 25 34.050 6.074 14.437 1.00 0.00 H new ATOM 309 N GLY A 26 30.883 3.174 13.387 1.00 0.00 N ATOM 310 CA GLY A 26 30.456 1.812 12.950 1.00 0.00 C ATOM 311 C GLY A 26 30.062 0.987 14.182 1.00 0.00 C ATOM 312 O GLY A 26 28.947 1.070 14.662 1.00 0.00 O ATOM 0 H GLY A 26 30.232 3.648 14.013 1.00 0.00 H new ATOM 0 HA2 GLY A 26 29.614 1.885 12.262 1.00 0.00 H new ATOM 0 HA3 GLY A 26 31.266 1.319 12.411 1.00 0.00 H new ATOM 316 N GLY A 27 30.971 0.197 14.701 1.00 0.00 N ATOM 317 CA GLY A 27 30.657 -0.631 15.905 1.00 0.00 C ATOM 318 C GLY A 27 29.885 -1.883 15.483 1.00 0.00 C ATOM 319 O GLY A 27 30.466 -2.880 15.096 1.00 0.00 O ATOM 0 H GLY A 27 31.919 0.091 14.341 1.00 0.00 H new ATOM 0 HA2 GLY A 27 31.578 -0.914 16.414 1.00 0.00 H new ATOM 0 HA3 GLY A 27 30.067 -0.050 16.614 1.00 0.00 H new ATOM 323 N SER A 28 28.581 -1.840 15.555 1.00 0.00 N ATOM 324 CA SER A 28 27.764 -3.034 15.158 1.00 0.00 C ATOM 325 C SER A 28 27.641 -3.110 13.628 1.00 0.00 C ATOM 326 O SER A 28 27.942 -2.151 12.938 1.00 0.00 O ATOM 327 CB SER A 28 26.385 -2.823 15.802 1.00 0.00 C ATOM 328 OG SER A 28 26.348 -1.560 16.472 1.00 0.00 O ATOM 0 H SER A 28 28.043 -1.033 15.871 1.00 0.00 H new ATOM 0 HA SER A 28 28.221 -3.967 15.487 1.00 0.00 H new ATOM 0 HB2 SER A 28 25.608 -2.862 15.039 1.00 0.00 H new ATOM 0 HB3 SER A 28 26.178 -3.626 16.510 1.00 0.00 H new ATOM 0 HG SER A 28 25.466 -1.431 16.879 1.00 0.00 H new ATOM 334 N PRO A 29 27.204 -4.254 13.144 1.00 0.00 N ATOM 335 CA PRO A 29 27.042 -4.453 11.680 1.00 0.00 C ATOM 336 C PRO A 29 25.814 -3.686 11.163 1.00 0.00 C ATOM 337 O PRO A 29 24.853 -4.273 10.698 1.00 0.00 O ATOM 338 CB PRO A 29 26.848 -5.964 11.541 1.00 0.00 C ATOM 339 CG PRO A 29 26.310 -6.414 12.865 1.00 0.00 C ATOM 340 CD PRO A 29 26.828 -5.456 13.910 1.00 0.00 C ATOM 0 HA PRO A 29 27.889 -4.085 11.101 1.00 0.00 H new ATOM 0 HB2 PRO A 29 26.155 -6.199 10.734 1.00 0.00 H new ATOM 0 HB3 PRO A 29 27.789 -6.462 11.308 1.00 0.00 H new ATOM 0 HG2 PRO A 29 25.220 -6.419 12.855 1.00 0.00 H new ATOM 0 HG3 PRO A 29 26.631 -7.432 13.084 1.00 0.00 H new ATOM 0 HD2 PRO A 29 26.066 -5.231 14.656 1.00 0.00 H new ATOM 0 HD3 PRO A 29 27.683 -5.872 14.443 1.00 0.00 H new ATOM 348 N ALA A 30 25.845 -2.381 11.239 1.00 0.00 N ATOM 349 CA ALA A 30 24.696 -1.572 10.758 1.00 0.00 C ATOM 350 C ALA A 30 25.174 -0.497 9.775 1.00 0.00 C ATOM 351 O ALA A 30 25.276 0.668 10.116 1.00 0.00 O ATOM 352 CB ALA A 30 24.099 -0.931 12.015 1.00 0.00 C ATOM 0 H ALA A 30 26.624 -1.841 11.617 1.00 0.00 H new ATOM 0 HA ALA A 30 23.962 -2.178 10.227 1.00 0.00 H new ATOM 0 HB1 ALA A 30 23.243 -0.316 11.738 1.00 0.00 H new ATOM 0 HB2 ALA A 30 23.777 -1.712 12.704 1.00 0.00 H new ATOM 0 HB3 ALA A 30 24.852 -0.308 12.498 1.00 0.00 H new ATOM 358 N GLU A 31 25.469 -0.874 8.558 1.00 0.00 N ATOM 359 CA GLU A 31 25.944 0.132 7.561 1.00 0.00 C ATOM 360 C GLU A 31 24.757 0.920 6.996 1.00 0.00 C ATOM 361 O GLU A 31 24.817 2.127 6.859 1.00 0.00 O ATOM 362 CB GLU A 31 26.659 -0.673 6.460 1.00 0.00 C ATOM 363 CG GLU A 31 25.670 -1.573 5.706 1.00 0.00 C ATOM 364 CD GLU A 31 26.434 -2.442 4.713 1.00 0.00 C ATOM 365 OE1 GLU A 31 26.902 -3.488 5.115 1.00 0.00 O ATOM 366 OE2 GLU A 31 26.543 -2.041 3.566 1.00 0.00 O ATOM 0 H GLU A 31 25.402 -1.831 8.212 1.00 0.00 H new ATOM 0 HA GLU A 31 26.618 0.863 8.007 1.00 0.00 H new ATOM 0 HB2 GLU A 31 27.141 0.010 5.760 1.00 0.00 H new ATOM 0 HB3 GLU A 31 27.446 -1.283 6.903 1.00 0.00 H new ATOM 0 HG2 GLU A 31 25.123 -2.200 6.410 1.00 0.00 H new ATOM 0 HG3 GLU A 31 24.933 -0.964 5.182 1.00 0.00 H new ATOM 373 N GLY A 32 23.683 0.251 6.680 1.00 0.00 N ATOM 374 CA GLY A 32 22.488 0.956 6.130 1.00 0.00 C ATOM 375 C GLY A 32 22.293 0.567 4.666 1.00 0.00 C ATOM 376 O GLY A 32 22.655 1.299 3.769 1.00 0.00 O ATOM 0 H GLY A 32 23.580 -0.759 6.779 1.00 0.00 H new ATOM 0 HA2 GLY A 32 21.601 0.695 6.707 1.00 0.00 H new ATOM 0 HA3 GLY A 32 22.618 2.035 6.216 1.00 0.00 H new ATOM 380 N CYS A 33 21.714 -0.575 4.416 1.00 0.00 N ATOM 381 CA CYS A 33 21.492 -1.000 2.998 1.00 0.00 C ATOM 382 C CYS A 33 20.258 -0.283 2.440 1.00 0.00 C ATOM 383 O CYS A 33 19.222 -0.236 3.074 1.00 0.00 O ATOM 384 CB CYS A 33 21.248 -2.514 3.053 1.00 0.00 C ATOM 385 SG CYS A 33 21.948 -3.303 1.582 1.00 0.00 S ATOM 0 H CYS A 33 21.386 -1.231 5.125 1.00 0.00 H new ATOM 0 HA CYS A 33 22.338 -0.756 2.356 1.00 0.00 H new ATOM 0 HB2 CYS A 33 21.702 -2.932 3.952 1.00 0.00 H new ATOM 0 HB3 CYS A 33 20.179 -2.717 3.112 1.00 0.00 H new ATOM 390 N ALA A 34 20.357 0.267 1.256 1.00 0.00 N ATOM 391 CA ALA A 34 19.181 0.981 0.656 1.00 0.00 C ATOM 392 C ALA A 34 18.178 -0.028 0.080 1.00 0.00 C ATOM 393 O ALA A 34 17.012 0.272 -0.074 1.00 0.00 O ATOM 394 CB ALA A 34 19.764 1.855 -0.454 1.00 0.00 C ATOM 0 H ALA A 34 21.197 0.254 0.678 1.00 0.00 H new ATOM 0 HA ALA A 34 18.642 1.573 1.396 1.00 0.00 H new ATOM 0 HB1 ALA A 34 18.961 2.409 -0.940 1.00 0.00 H new ATOM 0 HB2 ALA A 34 20.481 2.555 -0.027 1.00 0.00 H new ATOM 0 HB3 ALA A 34 20.266 1.224 -1.188 1.00 0.00 H new ATOM 400 N GLU A 35 18.622 -1.218 -0.232 1.00 0.00 N ATOM 401 CA GLU A 35 17.701 -2.251 -0.787 1.00 0.00 C ATOM 402 C GLU A 35 17.874 -3.565 -0.022 1.00 0.00 C ATOM 403 O GLU A 35 18.840 -3.760 0.692 1.00 0.00 O ATOM 404 CB GLU A 35 18.126 -2.423 -2.250 1.00 0.00 C ATOM 405 CG GLU A 35 16.884 -2.530 -3.138 1.00 0.00 C ATOM 406 CD GLU A 35 16.443 -3.989 -3.217 1.00 0.00 C ATOM 407 OE1 GLU A 35 17.079 -4.738 -3.934 1.00 0.00 O ATOM 408 OE2 GLU A 35 15.488 -4.338 -2.549 1.00 0.00 O ATOM 0 H GLU A 35 19.591 -1.519 -0.125 1.00 0.00 H new ATOM 0 HA GLU A 35 16.653 -1.962 -0.702 1.00 0.00 H new ATOM 0 HB2 GLU A 35 18.737 -1.577 -2.563 1.00 0.00 H new ATOM 0 HB3 GLU A 35 18.740 -3.317 -2.358 1.00 0.00 H new ATOM 0 HG2 GLU A 35 16.079 -1.917 -2.733 1.00 0.00 H new ATOM 0 HG3 GLU A 35 17.103 -2.150 -4.136 1.00 0.00 H new ATOM 415 N ALA A 36 16.955 -4.471 -0.183 1.00 0.00 N ATOM 416 CA ALA A 36 17.060 -5.784 0.519 1.00 0.00 C ATOM 417 C ALA A 36 17.755 -6.803 -0.394 1.00 0.00 C ATOM 418 O ALA A 36 18.567 -7.591 0.050 1.00 0.00 O ATOM 419 CB ALA A 36 15.618 -6.205 0.799 1.00 0.00 C ATOM 0 H ALA A 36 16.130 -4.362 -0.773 1.00 0.00 H new ATOM 0 HA ALA A 36 17.644 -5.722 1.437 1.00 0.00 H new ATOM 0 HB1 ALA A 36 15.613 -7.165 1.315 1.00 0.00 H new ATOM 0 HB2 ALA A 36 15.135 -5.454 1.424 1.00 0.00 H new ATOM 0 HB3 ALA A 36 15.076 -6.297 -0.142 1.00 0.00 H new ATOM 425 N GLU A 37 17.445 -6.784 -1.662 1.00 0.00 N ATOM 426 CA GLU A 37 18.088 -7.744 -2.611 1.00 0.00 C ATOM 427 C GLU A 37 19.496 -7.249 -2.980 1.00 0.00 C ATOM 428 O GLU A 37 20.476 -7.959 -2.841 1.00 0.00 O ATOM 429 CB GLU A 37 17.180 -7.762 -3.848 1.00 0.00 C ATOM 430 CG GLU A 37 17.100 -9.186 -4.414 1.00 0.00 C ATOM 431 CD GLU A 37 16.049 -9.231 -5.522 1.00 0.00 C ATOM 432 OE1 GLU A 37 16.197 -8.496 -6.481 1.00 0.00 O ATOM 433 OE2 GLU A 37 15.109 -9.995 -5.391 1.00 0.00 O ATOM 0 H GLU A 37 16.773 -6.144 -2.085 1.00 0.00 H new ATOM 0 HA GLU A 37 18.199 -8.739 -2.181 1.00 0.00 H new ATOM 0 HB2 GLU A 37 16.183 -7.409 -3.584 1.00 0.00 H new ATOM 0 HB3 GLU A 37 17.568 -7.081 -4.605 1.00 0.00 H new ATOM 0 HG2 GLU A 37 18.071 -9.489 -4.806 1.00 0.00 H new ATOM 0 HG3 GLU A 37 16.842 -9.890 -3.623 1.00 0.00 H new ATOM 440 N GLY A 38 19.607 -6.032 -3.446 1.00 0.00 N ATOM 441 CA GLY A 38 20.951 -5.488 -3.822 1.00 0.00 C ATOM 442 C GLY A 38 21.726 -5.125 -2.560 1.00 0.00 C ATOM 443 O GLY A 38 22.067 -3.979 -2.336 1.00 0.00 O ATOM 0 H GLY A 38 18.827 -5.390 -3.583 1.00 0.00 H new ATOM 0 HA2 GLY A 38 21.505 -6.227 -4.401 1.00 0.00 H new ATOM 0 HA3 GLY A 38 20.835 -4.609 -4.455 1.00 0.00 H new ATOM 447 N CYS A 39 22.018 -6.093 -1.744 1.00 0.00 N ATOM 448 CA CYS A 39 22.786 -5.820 -0.490 1.00 0.00 C ATOM 449 C CYS A 39 24.071 -6.663 -0.461 1.00 0.00 C ATOM 450 O CYS A 39 25.164 -6.129 -0.488 1.00 0.00 O ATOM 451 CB CYS A 39 21.841 -6.199 0.657 1.00 0.00 C ATOM 452 SG CYS A 39 22.241 -5.227 2.132 1.00 0.00 S ATOM 0 H CYS A 39 21.759 -7.069 -1.887 1.00 0.00 H new ATOM 0 HA CYS A 39 23.099 -4.779 -0.414 1.00 0.00 H new ATOM 0 HB2 CYS A 39 20.807 -6.020 0.362 1.00 0.00 H new ATOM 0 HB3 CYS A 39 21.930 -7.263 0.877 1.00 0.00 H new ATOM 457 N LEU A 40 23.953 -7.975 -0.428 1.00 0.00 N ATOM 458 CA LEU A 40 25.169 -8.848 -0.418 1.00 0.00 C ATOM 459 C LEU A 40 24.779 -10.318 -0.632 1.00 0.00 C ATOM 460 O LEU A 40 23.673 -10.618 -1.039 1.00 0.00 O ATOM 461 CB LEU A 40 25.825 -8.638 0.962 1.00 0.00 C ATOM 462 CG LEU A 40 25.075 -9.423 2.049 1.00 0.00 C ATOM 463 CD1 LEU A 40 26.014 -9.686 3.226 1.00 0.00 C ATOM 464 CD2 LEU A 40 23.878 -8.608 2.531 1.00 0.00 C ATOM 0 H LEU A 40 23.064 -8.475 -0.408 1.00 0.00 H new ATOM 0 HA LEU A 40 25.858 -8.592 -1.223 1.00 0.00 H new ATOM 0 HB2 LEU A 40 26.866 -8.960 0.927 1.00 0.00 H new ATOM 0 HB3 LEU A 40 25.828 -7.577 1.210 1.00 0.00 H new ATOM 0 HG LEU A 40 24.729 -10.371 1.638 1.00 0.00 H new ATOM 0 HD11 LEU A 40 25.483 -10.243 3.998 1.00 0.00 H new ATOM 0 HD12 LEU A 40 26.871 -10.266 2.885 1.00 0.00 H new ATOM 0 HD13 LEU A 40 26.358 -8.737 3.636 1.00 0.00 H new ATOM 0 HD21 LEU A 40 23.346 -9.165 3.302 1.00 0.00 H new ATOM 0 HD22 LEU A 40 24.225 -7.660 2.942 1.00 0.00 H new ATOM 0 HD23 LEU A 40 23.207 -8.416 1.693 1.00 0.00 H new