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 X(o=0,f=0) USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 66 N CYS A 5 7.214 0.224 36.887 1.00 0.00 N ATOM 67 CA CYS A 5 8.078 -0.860 36.327 1.00 0.00 C ATOM 68 C CYS A 5 7.676 -1.151 34.875 1.00 0.00 C ATOM 69 O CYS A 5 6.574 -1.596 34.620 1.00 0.00 O ATOM 70 CB CYS A 5 7.823 -2.080 37.213 1.00 0.00 C ATOM 71 SG CYS A 5 8.573 -3.544 36.459 1.00 0.00 S ATOM 0 HA CYS A 5 9.133 -0.585 36.319 1.00 0.00 H new ATOM 0 HB2 CYS A 5 8.241 -1.915 38.206 1.00 0.00 H new ATOM 0 HB3 CYS A 5 6.751 -2.232 37.340 1.00 0.00 H new ATOM 76 N PRO A 6 8.581 -0.878 33.969 1.00 0.00 N ATOM 77 CA PRO A 6 8.315 -1.103 32.527 1.00 0.00 C ATOM 78 C PRO A 6 8.661 -2.543 32.087 1.00 0.00 C ATOM 79 O PRO A 6 8.151 -3.023 31.093 1.00 0.00 O ATOM 80 CB PRO A 6 9.248 -0.107 31.847 1.00 0.00 C ATOM 81 CG PRO A 6 10.369 0.138 32.822 1.00 0.00 C ATOM 82 CD PRO A 6 9.918 -0.319 34.192 1.00 0.00 C ATOM 0 HA PRO A 6 7.262 -0.971 32.277 1.00 0.00 H new ATOM 0 HB2 PRO A 6 9.628 -0.507 30.907 1.00 0.00 H new ATOM 0 HB3 PRO A 6 8.725 0.820 31.611 1.00 0.00 H new ATOM 0 HG2 PRO A 6 11.263 -0.405 32.516 1.00 0.00 H new ATOM 0 HG3 PRO A 6 10.630 1.196 32.842 1.00 0.00 H new ATOM 0 HD2 PRO A 6 10.597 -1.065 34.605 1.00 0.00 H new ATOM 0 HD3 PRO A 6 9.889 0.511 34.898 1.00 0.00 H new ATOM 90 N GLY A 7 9.538 -3.221 32.786 1.00 0.00 N ATOM 91 CA GLY A 7 9.926 -4.604 32.363 1.00 0.00 C ATOM 92 C GLY A 7 9.383 -5.655 33.332 1.00 0.00 C ATOM 93 O GLY A 7 10.135 -6.309 34.029 1.00 0.00 O ATOM 0 H GLY A 7 10.001 -2.879 33.628 1.00 0.00 H new ATOM 0 HA2 GLY A 7 9.546 -4.800 31.360 1.00 0.00 H new ATOM 0 HA3 GLY A 7 11.012 -4.680 32.312 1.00 0.00 H new ATOM 97 N CYS A 8 8.090 -5.841 33.372 1.00 0.00 N ATOM 98 CA CYS A 8 7.506 -6.875 34.283 1.00 0.00 C ATOM 99 C CYS A 8 6.108 -7.280 33.798 1.00 0.00 C ATOM 100 O CYS A 8 5.403 -6.496 33.186 1.00 0.00 O ATOM 101 CB CYS A 8 7.436 -6.228 35.673 1.00 0.00 C ATOM 102 SG CYS A 8 7.033 -4.469 35.531 1.00 0.00 S ATOM 0 H CYS A 8 7.411 -5.323 32.814 1.00 0.00 H new ATOM 0 HA CYS A 8 8.111 -7.781 34.303 1.00 0.00 H new ATOM 0 HB2 CYS A 8 6.683 -6.732 36.278 1.00 0.00 H new ATOM 0 HB3 CYS A 8 8.390 -6.349 36.186 1.00 0.00 H new ATOM 107 N GLY A 9 5.710 -8.503 34.055 1.00 0.00 N ATOM 108 CA GLY A 9 4.367 -8.973 33.604 1.00 0.00 C ATOM 109 C GLY A 9 4.507 -9.625 32.226 1.00 0.00 C ATOM 110 O GLY A 9 5.090 -10.683 32.088 1.00 0.00 O ATOM 0 H GLY A 9 6.262 -9.197 34.560 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.958 -9.687 34.319 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.671 -8.135 33.556 1.00 0.00 H new ATOM 114 N GLN A 10 3.987 -8.998 31.203 1.00 0.00 N ATOM 115 CA GLN A 10 4.098 -9.569 29.827 1.00 0.00 C ATOM 116 C GLN A 10 3.994 -8.458 28.767 1.00 0.00 C ATOM 117 O GLN A 10 3.535 -8.683 27.661 1.00 0.00 O ATOM 118 CB GLN A 10 2.941 -10.572 29.694 1.00 0.00 C ATOM 119 CG GLN A 10 1.611 -9.914 30.078 1.00 0.00 C ATOM 120 CD GLN A 10 0.501 -10.964 30.062 1.00 0.00 C ATOM 121 OE1 GLN A 10 -0.372 -10.929 29.219 1.00 0.00 O ATOM 122 NE2 GLN A 10 0.495 -11.909 30.957 1.00 0.00 N ATOM 0 H GLN A 10 3.488 -8.111 31.262 1.00 0.00 H new ATOM 0 HA GLN A 10 5.061 -10.055 29.670 1.00 0.00 H new ATOM 0 HB2 GLN A 10 2.888 -10.941 28.670 1.00 0.00 H new ATOM 0 HB3 GLN A 10 3.125 -11.435 30.335 1.00 0.00 H new ATOM 0 HG2 GLN A 10 1.687 -9.465 31.068 1.00 0.00 H new ATOM 0 HG3 GLN A 10 1.376 -9.110 29.381 1.00 0.00 H new ATOM 0 HE21 GLN A 10 1.226 -11.943 31.668 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -0.241 -12.615 30.948 1.00 0.00 H new ATOM 131 N GLY A 11 4.429 -7.261 29.090 1.00 0.00 N ATOM 132 CA GLY A 11 4.363 -6.144 28.102 1.00 0.00 C ATOM 133 C GLY A 11 5.617 -6.163 27.227 1.00 0.00 C ATOM 134 O GLY A 11 6.402 -5.229 27.233 1.00 0.00 O ATOM 0 H GLY A 11 4.826 -7.013 29.996 1.00 0.00 H new ATOM 0 HA2 GLY A 11 3.472 -6.245 27.482 1.00 0.00 H new ATOM 0 HA3 GLY A 11 4.283 -5.189 28.621 1.00 0.00 H new ATOM 138 N VAL A 12 5.808 -7.219 26.480 1.00 0.00 N ATOM 139 CA VAL A 12 7.006 -7.315 25.591 1.00 0.00 C ATOM 140 C VAL A 12 6.563 -7.632 24.158 1.00 0.00 C ATOM 141 O VAL A 12 6.560 -6.770 23.303 1.00 0.00 O ATOM 142 CB VAL A 12 7.856 -8.455 26.180 1.00 0.00 C ATOM 143 CG1 VAL A 12 9.136 -8.629 25.359 1.00 0.00 C ATOM 144 CG2 VAL A 12 8.236 -8.119 27.625 1.00 0.00 C ATOM 0 H VAL A 12 5.183 -8.024 26.447 1.00 0.00 H new ATOM 0 HA VAL A 12 7.573 -6.385 25.546 1.00 0.00 H new ATOM 0 HB VAL A 12 7.276 -9.377 26.153 1.00 0.00 H new ATOM 0 HG11 VAL A 12 9.732 -9.437 25.782 1.00 0.00 H new ATOM 0 HG12 VAL A 12 8.877 -8.870 24.328 1.00 0.00 H new ATOM 0 HG13 VAL A 12 9.711 -7.704 25.382 1.00 0.00 H new ATOM 0 HG21 VAL A 12 8.838 -8.927 28.040 1.00 0.00 H new ATOM 0 HG22 VAL A 12 8.810 -7.193 27.644 1.00 0.00 H new ATOM 0 HG23 VAL A 12 7.331 -7.998 28.220 1.00 0.00 H new ATOM 154 N GLN A 13 6.177 -8.866 23.898 1.00 0.00 N ATOM 155 CA GLN A 13 5.722 -9.270 22.532 1.00 0.00 C ATOM 156 C GLN A 13 6.624 -8.681 21.432 1.00 0.00 C ATOM 157 O GLN A 13 6.160 -8.321 20.368 1.00 0.00 O ATOM 158 CB GLN A 13 4.299 -8.728 22.427 1.00 0.00 C ATOM 159 CG GLN A 13 3.296 -9.860 22.674 1.00 0.00 C ATOM 160 CD GLN A 13 1.941 -9.490 22.065 1.00 0.00 C ATOM 161 OE1 GLN A 13 1.447 -10.179 21.196 1.00 0.00 O ATOM 162 NE2 GLN A 13 1.316 -8.429 22.488 1.00 0.00 N ATOM 0 H GLN A 13 6.160 -9.616 24.589 1.00 0.00 H new ATOM 0 HA GLN A 13 5.767 -10.350 22.392 1.00 0.00 H new ATOM 0 HB2 GLN A 13 4.149 -7.931 23.155 1.00 0.00 H new ATOM 0 HB3 GLN A 13 4.137 -8.294 21.440 1.00 0.00 H new ATOM 0 HG2 GLN A 13 3.663 -10.787 22.233 1.00 0.00 H new ATOM 0 HG3 GLN A 13 3.189 -10.037 23.744 1.00 0.00 H new ATOM 0 HE21 GLN A 13 1.731 -7.850 23.218 1.00 0.00 H new ATOM 0 HE22 GLN A 13 0.412 -8.177 22.089 1.00 0.00 H new ATOM 171 N ALA A 14 7.908 -8.589 21.678 1.00 0.00 N ATOM 172 CA ALA A 14 8.838 -8.027 20.645 1.00 0.00 C ATOM 173 C ALA A 14 9.014 -9.006 19.474 1.00 0.00 C ATOM 174 O ALA A 14 9.389 -8.616 18.385 1.00 0.00 O ATOM 175 CB ALA A 14 10.170 -7.819 21.373 1.00 0.00 C ATOM 0 H ALA A 14 8.354 -8.878 22.549 1.00 0.00 H new ATOM 0 HA ALA A 14 8.453 -7.100 20.220 1.00 0.00 H new ATOM 0 HB1 ALA A 14 10.904 -7.408 20.679 1.00 0.00 H new ATOM 0 HB2 ALA A 14 10.027 -7.126 22.202 1.00 0.00 H new ATOM 0 HB3 ALA A 14 10.528 -8.774 21.756 1.00 0.00 H new ATOM 181 N GLY A 15 8.761 -10.272 19.692 1.00 0.00 N ATOM 182 CA GLY A 15 8.920 -11.274 18.596 1.00 0.00 C ATOM 183 C GLY A 15 9.664 -12.493 19.133 1.00 0.00 C ATOM 184 O GLY A 15 9.205 -13.610 19.016 1.00 0.00 O ATOM 0 H GLY A 15 8.450 -10.655 20.585 1.00 0.00 H new ATOM 0 HA2 GLY A 15 7.943 -11.569 18.213 1.00 0.00 H new ATOM 0 HA3 GLY A 15 9.470 -10.835 17.763 1.00 0.00 H new ATOM 188 N CYS A 16 10.808 -12.287 19.730 1.00 0.00 N ATOM 189 CA CYS A 16 11.580 -13.447 20.278 1.00 0.00 C ATOM 190 C CYS A 16 11.159 -13.750 21.719 1.00 0.00 C ATOM 191 O CYS A 16 11.263 -12.901 22.584 1.00 0.00 O ATOM 192 CB CYS A 16 13.063 -13.050 20.223 1.00 0.00 C ATOM 193 SG CYS A 16 13.297 -11.338 20.787 1.00 0.00 S ATOM 0 H CYS A 16 11.241 -11.373 19.863 1.00 0.00 H new ATOM 0 HA CYS A 16 11.391 -14.349 19.696 1.00 0.00 H new ATOM 0 HB2 CYS A 16 13.648 -13.726 20.847 1.00 0.00 H new ATOM 0 HB3 CYS A 16 13.434 -13.155 19.204 1.00 0.00 H new ATOM 198 N PRO A 17 10.701 -14.957 21.937 1.00 0.00 N ATOM 199 CA PRO A 17 10.272 -15.366 23.294 1.00 0.00 C ATOM 200 C PRO A 17 11.501 -15.639 24.175 1.00 0.00 C ATOM 201 O PRO A 17 11.899 -16.774 24.374 1.00 0.00 O ATOM 202 CB PRO A 17 9.469 -16.642 23.052 1.00 0.00 C ATOM 203 CG PRO A 17 9.991 -17.197 21.763 1.00 0.00 C ATOM 204 CD PRO A 17 10.527 -16.039 20.956 1.00 0.00 C ATOM 0 HA PRO A 17 9.690 -14.604 23.812 1.00 0.00 H new ATOM 0 HB2 PRO A 17 9.602 -17.352 23.869 1.00 0.00 H new ATOM 0 HB3 PRO A 17 8.402 -16.429 22.985 1.00 0.00 H new ATOM 0 HG2 PRO A 17 10.776 -17.930 21.951 1.00 0.00 H new ATOM 0 HG3 PRO A 17 9.199 -17.711 21.218 1.00 0.00 H new ATOM 0 HD2 PRO A 17 11.471 -16.294 20.474 1.00 0.00 H new ATOM 0 HD3 PRO A 17 9.834 -15.751 20.166 1.00 0.00 H new ATOM 212 N GLY A 18 12.115 -14.607 24.689 1.00 0.00 N ATOM 213 CA GLY A 18 13.322 -14.805 25.545 1.00 0.00 C ATOM 214 C GLY A 18 14.574 -14.898 24.667 1.00 0.00 C ATOM 215 O GLY A 18 15.572 -14.248 24.924 1.00 0.00 O ATOM 0 H GLY A 18 11.834 -13.636 24.554 1.00 0.00 H new ATOM 0 HA2 GLY A 18 13.420 -13.977 26.247 1.00 0.00 H new ATOM 0 HA3 GLY A 18 13.214 -15.714 26.137 1.00 0.00 H new ATOM 219 N GLY A 19 14.537 -15.708 23.636 1.00 0.00 N ATOM 220 CA GLY A 19 15.723 -15.859 22.738 1.00 0.00 C ATOM 221 C GLY A 19 15.896 -14.604 21.878 1.00 0.00 C ATOM 222 O GLY A 19 15.710 -14.636 20.675 1.00 0.00 O ATOM 0 H GLY A 19 13.729 -16.275 23.377 1.00 0.00 H new ATOM 0 HA2 GLY A 19 16.620 -16.028 23.333 1.00 0.00 H new ATOM 0 HA3 GLY A 19 15.596 -16.733 22.099 1.00 0.00 H new ATOM 226 N CYS A 20 16.259 -13.505 22.483 1.00 0.00 N ATOM 227 CA CYS A 20 16.458 -12.236 21.712 1.00 0.00 C ATOM 228 C CYS A 20 17.959 -11.954 21.568 1.00 0.00 C ATOM 229 O CYS A 20 18.668 -11.805 22.547 1.00 0.00 O ATOM 230 CB CYS A 20 15.767 -11.145 22.540 1.00 0.00 C ATOM 231 SG CYS A 20 13.997 -11.519 22.673 1.00 0.00 S ATOM 0 H CYS A 20 16.428 -13.428 23.486 1.00 0.00 H new ATOM 0 HA CYS A 20 16.044 -12.286 20.705 1.00 0.00 H new ATOM 0 HB2 CYS A 20 16.214 -11.089 23.533 1.00 0.00 H new ATOM 0 HB3 CYS A 20 15.910 -10.172 22.071 1.00 0.00 H new ATOM 236 N VAL A 21 18.448 -11.902 20.352 1.00 0.00 N ATOM 237 CA VAL A 21 19.906 -11.655 20.127 1.00 0.00 C ATOM 238 C VAL A 21 20.165 -10.234 19.599 1.00 0.00 C ATOM 239 O VAL A 21 21.300 -9.800 19.525 1.00 0.00 O ATOM 240 CB VAL A 21 20.342 -12.704 19.100 1.00 0.00 C ATOM 241 CG1 VAL A 21 21.866 -12.717 19.016 1.00 0.00 C ATOM 242 CG2 VAL A 21 19.859 -14.093 19.532 1.00 0.00 C ATOM 0 H VAL A 21 17.896 -12.021 19.502 1.00 0.00 H new ATOM 0 HA VAL A 21 20.468 -11.735 21.058 1.00 0.00 H new ATOM 0 HB VAL A 21 19.911 -12.456 18.130 1.00 0.00 H new ATOM 0 HG11 VAL A 21 22.184 -13.462 18.286 1.00 0.00 H new ATOM 0 HG12 VAL A 21 22.222 -11.734 18.709 1.00 0.00 H new ATOM 0 HG13 VAL A 21 22.282 -12.965 19.992 1.00 0.00 H new ATOM 0 HG21 VAL A 21 20.173 -14.833 18.796 1.00 0.00 H new ATOM 0 HG22 VAL A 21 20.288 -14.342 20.503 1.00 0.00 H new ATOM 0 HG23 VAL A 21 18.771 -14.094 19.605 1.00 0.00 H new ATOM 252 N GLU A 22 19.137 -9.499 19.236 1.00 0.00 N ATOM 253 CA GLU A 22 19.353 -8.113 18.725 1.00 0.00 C ATOM 254 C GLU A 22 19.587 -7.135 19.894 1.00 0.00 C ATOM 255 O GLU A 22 18.953 -6.098 19.992 1.00 0.00 O ATOM 256 CB GLU A 22 18.072 -7.767 17.953 1.00 0.00 C ATOM 257 CG GLU A 22 18.442 -7.090 16.627 1.00 0.00 C ATOM 258 CD GLU A 22 17.781 -7.810 15.450 1.00 0.00 C ATOM 259 OE1 GLU A 22 18.128 -8.952 15.204 1.00 0.00 O ATOM 260 OE2 GLU A 22 16.952 -7.199 14.803 1.00 0.00 O ATOM 0 H GLU A 22 18.164 -9.801 19.273 1.00 0.00 H new ATOM 0 HA GLU A 22 20.235 -8.040 18.088 1.00 0.00 H new ATOM 0 HB2 GLU A 22 17.493 -8.671 17.763 1.00 0.00 H new ATOM 0 HB3 GLU A 22 17.443 -7.105 18.549 1.00 0.00 H new ATOM 0 HG2 GLU A 22 18.127 -6.047 16.645 1.00 0.00 H new ATOM 0 HG3 GLU A 22 19.525 -7.094 16.501 1.00 0.00 H new ATOM 267 N GLU A 23 20.503 -7.454 20.775 1.00 0.00 N ATOM 268 CA GLU A 23 20.796 -6.558 21.927 1.00 0.00 C ATOM 269 C GLU A 23 22.080 -5.757 21.661 1.00 0.00 C ATOM 270 O GLU A 23 22.282 -4.692 22.215 1.00 0.00 O ATOM 271 CB GLU A 23 20.979 -7.497 23.123 1.00 0.00 C ATOM 272 CG GLU A 23 20.717 -6.735 24.423 1.00 0.00 C ATOM 273 CD GLU A 23 19.959 -7.626 25.398 1.00 0.00 C ATOM 274 OE1 GLU A 23 18.751 -7.683 25.291 1.00 0.00 O ATOM 275 OE2 GLU A 23 20.594 -8.229 26.241 1.00 0.00 O ATOM 0 H GLU A 23 21.063 -8.306 20.741 1.00 0.00 H new ATOM 0 HA GLU A 23 20.002 -5.832 22.101 1.00 0.00 H new ATOM 0 HB2 GLU A 23 20.295 -8.342 23.042 1.00 0.00 H new ATOM 0 HB3 GLU A 23 21.990 -7.904 23.126 1.00 0.00 H new ATOM 0 HG2 GLU A 23 21.661 -6.416 24.865 1.00 0.00 H new ATOM 0 HG3 GLU A 23 20.141 -5.833 24.217 1.00 0.00 H new ATOM 282 N GLU A 24 22.949 -6.262 20.820 1.00 0.00 N ATOM 283 CA GLU A 24 24.219 -5.536 20.518 1.00 0.00 C ATOM 284 C GLU A 24 23.969 -4.409 19.496 1.00 0.00 C ATOM 285 O GLU A 24 22.870 -3.897 19.384 1.00 0.00 O ATOM 286 CB GLU A 24 25.164 -6.610 19.950 1.00 0.00 C ATOM 287 CG GLU A 24 24.530 -7.264 18.715 1.00 0.00 C ATOM 288 CD GLU A 24 25.634 -7.687 17.748 1.00 0.00 C ATOM 289 OE1 GLU A 24 26.158 -6.830 17.064 1.00 0.00 O ATOM 290 OE2 GLU A 24 25.943 -8.862 17.716 1.00 0.00 O ATOM 0 H GLU A 24 22.832 -7.148 20.329 1.00 0.00 H new ATOM 0 HA GLU A 24 24.642 -5.055 21.400 1.00 0.00 H new ATOM 0 HB2 GLU A 24 26.121 -6.161 19.683 1.00 0.00 H new ATOM 0 HB3 GLU A 24 25.367 -7.366 20.709 1.00 0.00 H new ATOM 0 HG2 GLU A 24 23.938 -8.130 19.011 1.00 0.00 H new ATOM 0 HG3 GLU A 24 23.851 -6.565 18.227 1.00 0.00 H new ATOM 297 N ASP A 25 24.984 -4.027 18.750 1.00 0.00 N ATOM 298 CA ASP A 25 24.816 -2.937 17.733 1.00 0.00 C ATOM 299 C ASP A 25 24.216 -3.507 16.441 1.00 0.00 C ATOM 300 O ASP A 25 23.257 -2.981 15.909 1.00 0.00 O ATOM 301 CB ASP A 25 26.230 -2.391 17.475 1.00 0.00 C ATOM 302 CG ASP A 25 26.428 -1.079 18.232 1.00 0.00 C ATOM 303 OD1 ASP A 25 25.986 -0.996 19.365 1.00 0.00 O ATOM 304 OD2 ASP A 25 27.030 -0.182 17.673 1.00 0.00 O ATOM 0 H ASP A 25 25.922 -4.425 18.803 1.00 0.00 H new ATOM 0 HA ASP A 25 24.142 -2.155 18.082 1.00 0.00 H new ATOM 0 HB2 ASP A 25 26.975 -3.121 17.794 1.00 0.00 H new ATOM 0 HB3 ASP A 25 26.378 -2.230 16.407 1.00 0.00 H new ATOM 309 N GLY A 26 24.770 -4.586 15.938 1.00 0.00 N ATOM 310 CA GLY A 26 24.225 -5.201 14.686 1.00 0.00 C ATOM 311 C GLY A 26 25.361 -5.771 13.825 1.00 0.00 C ATOM 312 O GLY A 26 25.404 -5.556 12.630 1.00 0.00 O ATOM 0 H GLY A 26 25.575 -5.066 16.340 1.00 0.00 H new ATOM 0 HA2 GLY A 26 23.521 -5.994 14.940 1.00 0.00 H new ATOM 0 HA3 GLY A 26 23.671 -4.453 14.118 1.00 0.00 H new ATOM 316 N GLY A 27 26.275 -6.502 14.417 1.00 0.00 N ATOM 317 CA GLY A 27 27.411 -7.087 13.630 1.00 0.00 C ATOM 318 C GLY A 27 28.287 -5.961 13.074 1.00 0.00 C ATOM 319 O GLY A 27 28.681 -5.054 13.790 1.00 0.00 O ATOM 0 H GLY A 27 26.285 -6.720 15.413 1.00 0.00 H new ATOM 0 HA2 GLY A 27 28.006 -7.744 14.265 1.00 0.00 H new ATOM 0 HA3 GLY A 27 27.024 -7.697 12.814 1.00 0.00 H new ATOM 323 N SER A 28 28.598 -6.008 11.801 1.00 0.00 N ATOM 324 CA SER A 28 29.444 -4.939 11.188 1.00 0.00 C ATOM 325 C SER A 28 29.016 -4.704 9.727 1.00 0.00 C ATOM 326 O SER A 28 29.701 -5.110 8.807 1.00 0.00 O ATOM 327 CB SER A 28 30.872 -5.480 11.264 1.00 0.00 C ATOM 328 OG SER A 28 31.750 -4.442 11.693 1.00 0.00 O ATOM 0 H SER A 28 28.301 -6.743 11.159 1.00 0.00 H new ATOM 0 HA SER A 28 29.350 -3.981 11.699 1.00 0.00 H new ATOM 0 HB2 SER A 28 30.918 -6.320 11.957 1.00 0.00 H new ATOM 0 HB3 SER A 28 31.183 -5.854 10.289 1.00 0.00 H new ATOM 0 HG SER A 28 32.665 -4.788 11.744 1.00 0.00 H new ATOM 334 N PRO A 29 27.891 -4.041 9.561 1.00 0.00 N ATOM 335 CA PRO A 29 27.373 -3.754 8.196 1.00 0.00 C ATOM 336 C PRO A 29 28.201 -2.644 7.523 1.00 0.00 C ATOM 337 O PRO A 29 27.759 -1.516 7.402 1.00 0.00 O ATOM 338 CB PRO A 29 25.940 -3.294 8.451 1.00 0.00 C ATOM 339 CG PRO A 29 25.934 -2.779 9.857 1.00 0.00 C ATOM 340 CD PRO A 29 27.010 -3.515 10.613 1.00 0.00 C ATOM 0 HA PRO A 29 27.428 -4.612 7.526 1.00 0.00 H new ATOM 0 HB2 PRO A 29 25.645 -2.517 7.746 1.00 0.00 H new ATOM 0 HB3 PRO A 29 25.236 -4.117 8.331 1.00 0.00 H new ATOM 0 HG2 PRO A 29 26.120 -1.705 9.873 1.00 0.00 H new ATOM 0 HG3 PRO A 29 24.961 -2.941 10.320 1.00 0.00 H new ATOM 0 HD2 PRO A 29 27.548 -2.850 11.288 1.00 0.00 H new ATOM 0 HD3 PRO A 29 26.592 -4.317 11.221 1.00 0.00 H new ATOM 348 N ALA A 30 29.397 -2.953 7.086 1.00 0.00 N ATOM 349 CA ALA A 30 30.251 -1.926 6.422 1.00 0.00 C ATOM 350 C ALA A 30 29.999 -1.912 4.908 1.00 0.00 C ATOM 351 O ALA A 30 30.879 -2.216 4.119 1.00 0.00 O ATOM 352 CB ALA A 30 31.692 -2.346 6.728 1.00 0.00 C ATOM 0 H ALA A 30 29.819 -3.879 7.162 1.00 0.00 H new ATOM 0 HA ALA A 30 30.036 -0.920 6.782 1.00 0.00 H new ATOM 0 HB1 ALA A 30 32.382 -1.637 6.271 1.00 0.00 H new ATOM 0 HB2 ALA A 30 31.846 -2.359 7.807 1.00 0.00 H new ATOM 0 HB3 ALA A 30 31.874 -3.342 6.324 1.00 0.00 H new ATOM 358 N GLU A 31 28.810 -1.552 4.497 1.00 0.00 N ATOM 359 CA GLU A 31 28.497 -1.507 3.038 1.00 0.00 C ATOM 360 C GLU A 31 27.384 -0.483 2.765 1.00 0.00 C ATOM 361 O GLU A 31 27.609 0.542 2.151 1.00 0.00 O ATOM 362 CB GLU A 31 28.052 -2.931 2.672 1.00 0.00 C ATOM 363 CG GLU A 31 27.770 -3.024 1.160 1.00 0.00 C ATOM 364 CD GLU A 31 29.057 -3.324 0.376 1.00 0.00 C ATOM 365 OE1 GLU A 31 30.126 -3.263 0.957 1.00 0.00 O ATOM 366 OE2 GLU A 31 28.948 -3.604 -0.807 1.00 0.00 O ATOM 0 H GLU A 31 28.040 -1.287 5.112 1.00 0.00 H new ATOM 0 HA GLU A 31 29.354 -1.197 2.440 1.00 0.00 H new ATOM 0 HB2 GLU A 31 28.827 -3.646 2.950 1.00 0.00 H new ATOM 0 HB3 GLU A 31 27.157 -3.197 3.234 1.00 0.00 H new ATOM 0 HG2 GLU A 31 27.035 -3.806 0.971 1.00 0.00 H new ATOM 0 HG3 GLU A 31 27.336 -2.087 0.809 1.00 0.00 H new ATOM 373 N GLY A 32 26.187 -0.753 3.217 1.00 0.00 N ATOM 374 CA GLY A 32 25.056 0.199 2.983 1.00 0.00 C ATOM 375 C GLY A 32 23.918 -0.530 2.271 1.00 0.00 C ATOM 376 O GLY A 32 23.803 -0.482 1.061 1.00 0.00 O ATOM 0 H GLY A 32 25.942 -1.594 3.740 1.00 0.00 H new ATOM 0 HA2 GLY A 32 24.705 0.605 3.932 1.00 0.00 H new ATOM 0 HA3 GLY A 32 25.395 1.043 2.382 1.00 0.00 H new ATOM 380 N CYS A 33 23.072 -1.201 3.010 1.00 0.00 N ATOM 381 CA CYS A 33 21.937 -1.930 2.370 1.00 0.00 C ATOM 382 C CYS A 33 20.681 -1.054 2.390 1.00 0.00 C ATOM 383 O CYS A 33 20.127 -0.775 3.438 1.00 0.00 O ATOM 384 CB CYS A 33 21.726 -3.194 3.215 1.00 0.00 C ATOM 385 SG CYS A 33 21.433 -4.608 2.119 1.00 0.00 S ATOM 0 H CYS A 33 23.118 -1.275 4.026 1.00 0.00 H new ATOM 0 HA CYS A 33 22.144 -2.178 1.329 1.00 0.00 H new ATOM 0 HB2 CYS A 33 22.601 -3.378 3.839 1.00 0.00 H new ATOM 0 HB3 CYS A 33 20.878 -3.059 3.887 1.00 0.00 H new ATOM 390 N ALA A 34 20.233 -0.617 1.241 1.00 0.00 N ATOM 391 CA ALA A 34 19.009 0.242 1.182 1.00 0.00 C ATOM 392 C ALA A 34 17.832 -0.556 0.606 1.00 0.00 C ATOM 393 O ALA A 34 16.736 -0.529 1.134 1.00 0.00 O ATOM 394 CB ALA A 34 19.377 1.406 0.257 1.00 0.00 C ATOM 0 H ALA A 34 20.662 -0.818 0.338 1.00 0.00 H new ATOM 0 HA ALA A 34 18.704 0.593 2.168 1.00 0.00 H new ATOM 0 HB1 ALA A 34 18.526 2.081 0.165 1.00 0.00 H new ATOM 0 HB2 ALA A 34 20.226 1.948 0.674 1.00 0.00 H new ATOM 0 HB3 ALA A 34 19.642 1.019 -0.727 1.00 0.00 H new ATOM 400 N GLU A 35 18.059 -1.268 -0.471 1.00 0.00 N ATOM 401 CA GLU A 35 16.962 -2.078 -1.096 1.00 0.00 C ATOM 402 C GLU A 35 16.767 -3.388 -0.327 1.00 0.00 C ATOM 403 O GLU A 35 17.433 -3.645 0.658 1.00 0.00 O ATOM 404 CB GLU A 35 17.426 -2.349 -2.533 1.00 0.00 C ATOM 405 CG GLU A 35 17.756 -1.020 -3.225 1.00 0.00 C ATOM 406 CD GLU A 35 17.725 -1.212 -4.737 1.00 0.00 C ATOM 407 OE1 GLU A 35 18.599 -1.889 -5.244 1.00 0.00 O ATOM 408 OE2 GLU A 35 16.826 -0.682 -5.365 1.00 0.00 O ATOM 0 H GLU A 35 18.959 -1.324 -0.947 1.00 0.00 H new ATOM 0 HA GLU A 35 16.004 -1.558 -1.077 1.00 0.00 H new ATOM 0 HB2 GLU A 35 18.304 -2.996 -2.527 1.00 0.00 H new ATOM 0 HB3 GLU A 35 16.647 -2.875 -3.085 1.00 0.00 H new ATOM 0 HG2 GLU A 35 17.037 -0.256 -2.930 1.00 0.00 H new ATOM 0 HG3 GLU A 35 18.740 -0.670 -2.912 1.00 0.00 H new ATOM 415 N ALA A 36 15.858 -4.217 -0.764 1.00 0.00 N ATOM 416 CA ALA A 36 15.620 -5.509 -0.045 1.00 0.00 C ATOM 417 C ALA A 36 16.708 -6.525 -0.422 1.00 0.00 C ATOM 418 O ALA A 36 17.175 -7.284 0.405 1.00 0.00 O ATOM 419 CB ALA A 36 14.246 -5.992 -0.522 1.00 0.00 C ATOM 0 H ALA A 36 15.271 -4.060 -1.583 1.00 0.00 H new ATOM 0 HA ALA A 36 15.650 -5.390 1.038 1.00 0.00 H new ATOM 0 HB1 ALA A 36 14.004 -6.937 -0.036 1.00 0.00 H new ATOM 0 HB2 ALA A 36 13.491 -5.249 -0.267 1.00 0.00 H new ATOM 0 HB3 ALA A 36 14.265 -6.134 -1.602 1.00 0.00 H new ATOM 425 N GLU A 37 17.120 -6.533 -1.663 1.00 0.00 N ATOM 426 CA GLU A 37 18.181 -7.483 -2.100 1.00 0.00 C ATOM 427 C GLU A 37 19.395 -6.705 -2.637 1.00 0.00 C ATOM 428 O GLU A 37 20.071 -7.136 -3.551 1.00 0.00 O ATOM 429 CB GLU A 37 17.528 -8.323 -3.205 1.00 0.00 C ATOM 430 CG GLU A 37 18.102 -9.745 -3.173 1.00 0.00 C ATOM 431 CD GLU A 37 17.167 -10.703 -3.919 1.00 0.00 C ATOM 432 OE1 GLU A 37 17.042 -10.570 -5.125 1.00 0.00 O ATOM 433 OE2 GLU A 37 16.595 -11.567 -3.275 1.00 0.00 O ATOM 0 H GLU A 37 16.764 -5.918 -2.395 1.00 0.00 H new ATOM 0 HA GLU A 37 18.547 -8.108 -1.286 1.00 0.00 H new ATOM 0 HB2 GLU A 37 16.448 -8.352 -3.064 1.00 0.00 H new ATOM 0 HB3 GLU A 37 17.710 -7.868 -4.178 1.00 0.00 H new ATOM 0 HG2 GLU A 37 19.091 -9.758 -3.632 1.00 0.00 H new ATOM 0 HG3 GLU A 37 18.225 -10.073 -2.141 1.00 0.00 H new ATOM 440 N GLY A 38 19.675 -5.557 -2.071 1.00 0.00 N ATOM 441 CA GLY A 38 20.840 -4.748 -2.545 1.00 0.00 C ATOM 442 C GLY A 38 22.136 -5.214 -1.871 1.00 0.00 C ATOM 443 O GLY A 38 23.215 -4.803 -2.253 1.00 0.00 O ATOM 0 H GLY A 38 19.147 -5.145 -1.301 1.00 0.00 H new ATOM 0 HA2 GLY A 38 20.935 -4.838 -3.627 1.00 0.00 H new ATOM 0 HA3 GLY A 38 20.670 -3.694 -2.326 1.00 0.00 H new ATOM 447 N CYS A 39 22.054 -6.070 -0.880 1.00 0.00 N ATOM 448 CA CYS A 39 23.302 -6.544 -0.207 1.00 0.00 C ATOM 449 C CYS A 39 23.970 -7.634 -1.057 1.00 0.00 C ATOM 450 O CYS A 39 23.939 -8.808 -0.730 1.00 0.00 O ATOM 451 CB CYS A 39 22.857 -7.107 1.147 1.00 0.00 C ATOM 452 SG CYS A 39 23.022 -5.824 2.415 1.00 0.00 S ATOM 0 H CYS A 39 21.185 -6.457 -0.512 1.00 0.00 H new ATOM 0 HA CYS A 39 24.030 -5.742 -0.080 1.00 0.00 H new ATOM 0 HB2 CYS A 39 21.823 -7.447 1.090 1.00 0.00 H new ATOM 0 HB3 CYS A 39 23.463 -7.974 1.410 1.00 0.00 H new ATOM 457 N LEU A 40 24.566 -7.248 -2.159 1.00 0.00 N ATOM 458 CA LEU A 40 25.232 -8.243 -3.053 1.00 0.00 C ATOM 459 C LEU A 40 26.566 -8.699 -2.448 1.00 0.00 C ATOM 460 O LEU A 40 26.827 -8.491 -1.283 1.00 0.00 O ATOM 461 CB LEU A 40 25.470 -7.497 -4.377 1.00 0.00 C ATOM 462 CG LEU A 40 24.533 -8.037 -5.467 1.00 0.00 C ATOM 463 CD1 LEU A 40 24.845 -9.510 -5.742 1.00 0.00 C ATOM 464 CD2 LEU A 40 23.080 -7.898 -5.012 1.00 0.00 C ATOM 0 H LEU A 40 24.619 -6.281 -2.478 1.00 0.00 H new ATOM 0 HA LEU A 40 24.625 -9.138 -3.191 1.00 0.00 H new ATOM 0 HB2 LEU A 40 25.299 -6.430 -4.237 1.00 0.00 H new ATOM 0 HB3 LEU A 40 26.508 -7.616 -4.688 1.00 0.00 H new ATOM 0 HG LEU A 40 24.684 -7.463 -6.381 1.00 0.00 H new ATOM 0 HD11 LEU A 40 24.176 -9.885 -6.516 1.00 0.00 H new ATOM 0 HD12 LEU A 40 25.878 -9.607 -6.077 1.00 0.00 H new ATOM 0 HD13 LEU A 40 24.704 -10.088 -4.829 1.00 0.00 H new ATOM 0 HD21 LEU A 40 22.418 -8.282 -5.788 1.00 0.00 H new ATOM 0 HD22 LEU A 40 22.931 -8.465 -4.093 1.00 0.00 H new ATOM 0 HD23 LEU A 40 22.855 -6.847 -4.830 1.00 0.00 H new