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=-0.00182 X(o=-0.0018,f=0) USER MOD Single : A 13 GLN : amide:sc= -0.0429 K(o=-0.043,f=-1.7!) USER MOD Single : A 28 SER OG : rot 180:sc=-0.00169 USER MOD ----------------------------------------------------------------- ATOM 66 N CYS A 5 67.110 5.375 -9.333 1.00 0.00 N ATOM 67 CA CYS A 5 67.310 5.814 -7.919 1.00 0.00 C ATOM 68 C CYS A 5 66.741 4.754 -6.966 1.00 0.00 C ATOM 69 O CYS A 5 65.541 4.630 -6.823 1.00 0.00 O ATOM 70 CB CYS A 5 66.545 7.133 -7.799 1.00 0.00 C ATOM 71 SG CYS A 5 66.497 7.640 -6.064 1.00 0.00 S ATOM 0 HA CYS A 5 68.361 5.942 -7.661 1.00 0.00 H new ATOM 0 HB2 CYS A 5 67.027 7.903 -8.402 1.00 0.00 H new ATOM 0 HB3 CYS A 5 65.532 7.015 -8.184 1.00 0.00 H new ATOM 76 N PRO A 6 67.632 4.009 -6.364 1.00 0.00 N ATOM 77 CA PRO A 6 67.228 2.930 -5.423 1.00 0.00 C ATOM 78 C PRO A 6 66.889 3.476 -4.024 1.00 0.00 C ATOM 79 O PRO A 6 66.027 2.956 -3.345 1.00 0.00 O ATOM 80 CB PRO A 6 68.469 2.038 -5.355 1.00 0.00 C ATOM 81 CG PRO A 6 69.630 2.931 -5.697 1.00 0.00 C ATOM 82 CD PRO A 6 69.091 4.090 -6.507 1.00 0.00 C ATOM 0 HA PRO A 6 66.329 2.412 -5.757 1.00 0.00 H new ATOM 0 HB2 PRO A 6 68.587 1.606 -4.361 1.00 0.00 H new ATOM 0 HB3 PRO A 6 68.393 1.208 -6.057 1.00 0.00 H new ATOM 0 HG2 PRO A 6 70.117 3.291 -4.790 1.00 0.00 H new ATOM 0 HG3 PRO A 6 70.381 2.382 -6.266 1.00 0.00 H new ATOM 0 HD2 PRO A 6 69.472 5.042 -6.136 1.00 0.00 H new ATOM 0 HD3 PRO A 6 69.390 4.013 -7.552 1.00 0.00 H new ATOM 90 N GLY A 7 67.577 4.486 -3.559 1.00 0.00 N ATOM 91 CA GLY A 7 67.297 5.006 -2.185 1.00 0.00 C ATOM 92 C GLY A 7 66.237 6.115 -2.195 1.00 0.00 C ATOM 93 O GLY A 7 66.452 7.186 -1.661 1.00 0.00 O ATOM 0 H GLY A 7 68.317 4.972 -4.067 1.00 0.00 H new ATOM 0 HA2 GLY A 7 66.959 4.187 -1.549 1.00 0.00 H new ATOM 0 HA3 GLY A 7 68.219 5.390 -1.748 1.00 0.00 H new ATOM 97 N CYS A 8 65.091 5.879 -2.778 1.00 0.00 N ATOM 98 CA CYS A 8 64.030 6.936 -2.779 1.00 0.00 C ATOM 99 C CYS A 8 62.658 6.324 -3.077 1.00 0.00 C ATOM 100 O CYS A 8 62.559 5.209 -3.552 1.00 0.00 O ATOM 101 CB CYS A 8 64.441 7.933 -3.866 1.00 0.00 C ATOM 102 SG CYS A 8 64.659 7.074 -5.443 1.00 0.00 S ATOM 0 H CYS A 8 64.843 5.010 -3.250 1.00 0.00 H new ATOM 0 HA CYS A 8 63.943 7.424 -1.808 1.00 0.00 H new ATOM 0 HB2 CYS A 8 63.681 8.708 -3.967 1.00 0.00 H new ATOM 0 HB3 CYS A 8 65.368 8.431 -3.582 1.00 0.00 H new ATOM 107 N GLY A 9 61.594 7.041 -2.796 1.00 0.00 N ATOM 108 CA GLY A 9 60.228 6.498 -3.063 1.00 0.00 C ATOM 109 C GLY A 9 59.914 5.375 -2.070 1.00 0.00 C ATOM 110 O GLY A 9 59.745 4.231 -2.451 1.00 0.00 O ATOM 0 H GLY A 9 61.616 7.978 -2.394 1.00 0.00 H new ATOM 0 HA2 GLY A 9 59.487 7.292 -2.974 1.00 0.00 H new ATOM 0 HA3 GLY A 9 60.170 6.120 -4.084 1.00 0.00 H new ATOM 114 N GLN A 10 59.842 5.694 -0.802 1.00 0.00 N ATOM 115 CA GLN A 10 59.548 4.654 0.228 1.00 0.00 C ATOM 116 C GLN A 10 58.695 5.232 1.372 1.00 0.00 C ATOM 117 O GLN A 10 58.748 4.758 2.490 1.00 0.00 O ATOM 118 CB GLN A 10 60.924 4.211 0.755 1.00 0.00 C ATOM 119 CG GLN A 10 61.789 5.441 1.070 1.00 0.00 C ATOM 120 CD GLN A 10 63.107 5.008 1.703 1.00 0.00 C ATOM 121 OE1 GLN A 10 63.458 5.468 2.767 1.00 0.00 O ATOM 122 NE2 GLN A 10 63.856 4.139 1.097 1.00 0.00 N ATOM 0 H GLN A 10 59.975 6.636 -0.435 1.00 0.00 H new ATOM 0 HA GLN A 10 58.979 3.824 -0.191 1.00 0.00 H new ATOM 0 HB2 GLN A 10 60.800 3.604 1.652 1.00 0.00 H new ATOM 0 HB3 GLN A 10 61.422 3.586 0.014 1.00 0.00 H new ATOM 0 HG2 GLN A 10 61.983 6.002 0.156 1.00 0.00 H new ATOM 0 HG3 GLN A 10 61.254 6.108 1.746 1.00 0.00 H new ATOM 0 HE21 GLN A 10 63.563 3.750 0.201 1.00 0.00 H new ATOM 0 HE22 GLN A 10 64.738 3.845 1.517 1.00 0.00 H new ATOM 131 N GLY A 11 57.904 6.245 1.104 1.00 0.00 N ATOM 132 CA GLY A 11 57.059 6.831 2.184 1.00 0.00 C ATOM 133 C GLY A 11 55.685 7.187 1.618 1.00 0.00 C ATOM 134 O GLY A 11 55.300 8.340 1.586 1.00 0.00 O ATOM 0 H GLY A 11 57.810 6.686 0.189 1.00 0.00 H new ATOM 0 HA2 GLY A 11 56.954 6.121 3.004 1.00 0.00 H new ATOM 0 HA3 GLY A 11 57.538 7.721 2.593 1.00 0.00 H new ATOM 138 N VAL A 12 54.946 6.206 1.170 1.00 0.00 N ATOM 139 CA VAL A 12 53.591 6.486 0.602 1.00 0.00 C ATOM 140 C VAL A 12 52.475 5.884 1.474 1.00 0.00 C ATOM 141 O VAL A 12 51.311 5.994 1.144 1.00 0.00 O ATOM 142 CB VAL A 12 53.592 5.849 -0.798 1.00 0.00 C ATOM 143 CG1 VAL A 12 54.614 6.561 -1.692 1.00 0.00 C ATOM 144 CG2 VAL A 12 53.949 4.361 -0.701 1.00 0.00 C ATOM 0 H VAL A 12 55.220 5.224 1.172 1.00 0.00 H new ATOM 0 HA VAL A 12 53.395 7.558 0.563 1.00 0.00 H new ATOM 0 HB VAL A 12 52.597 5.951 -1.230 1.00 0.00 H new ATOM 0 HG11 VAL A 12 54.611 6.106 -2.682 1.00 0.00 H new ATOM 0 HG12 VAL A 12 54.351 7.616 -1.776 1.00 0.00 H new ATOM 0 HG13 VAL A 12 55.608 6.469 -1.254 1.00 0.00 H new ATOM 0 HG21 VAL A 12 53.947 3.921 -1.698 1.00 0.00 H new ATOM 0 HG22 VAL A 12 54.939 4.253 -0.259 1.00 0.00 H new ATOM 0 HG23 VAL A 12 53.215 3.851 -0.077 1.00 0.00 H new ATOM 154 N GLN A 13 52.809 5.260 2.586 1.00 0.00 N ATOM 155 CA GLN A 13 51.750 4.664 3.464 1.00 0.00 C ATOM 156 C GLN A 13 50.660 5.701 3.777 1.00 0.00 C ATOM 157 O GLN A 13 49.482 5.413 3.696 1.00 0.00 O ATOM 158 CB GLN A 13 52.475 4.237 4.747 1.00 0.00 C ATOM 159 CG GLN A 13 51.708 3.085 5.411 1.00 0.00 C ATOM 160 CD GLN A 13 52.550 2.480 6.532 1.00 0.00 C ATOM 161 OE1 GLN A 13 53.762 2.552 6.505 1.00 0.00 O ATOM 162 NE2 GLN A 13 51.959 1.880 7.523 1.00 0.00 N ATOM 0 H GLN A 13 53.765 5.140 2.919 1.00 0.00 H new ATOM 0 HA GLN A 13 51.252 3.822 2.982 1.00 0.00 H new ATOM 0 HB2 GLN A 13 53.493 3.924 4.515 1.00 0.00 H new ATOM 0 HB3 GLN A 13 52.550 5.081 5.433 1.00 0.00 H new ATOM 0 HG2 GLN A 13 50.762 3.449 5.811 1.00 0.00 H new ATOM 0 HG3 GLN A 13 51.469 2.321 4.671 1.00 0.00 H new ATOM 0 HE21 GLN A 13 50.941 1.818 7.548 1.00 0.00 H new ATOM 0 HE22 GLN A 13 52.513 1.471 8.275 1.00 0.00 H new ATOM 171 N ALA A 14 51.051 6.900 4.129 1.00 0.00 N ATOM 172 CA ALA A 14 50.044 7.958 4.441 1.00 0.00 C ATOM 173 C ALA A 14 50.066 9.050 3.359 1.00 0.00 C ATOM 174 O ALA A 14 49.717 10.189 3.611 1.00 0.00 O ATOM 175 CB ALA A 14 50.474 8.527 5.801 1.00 0.00 C ATOM 0 H ALA A 14 52.025 7.191 4.214 1.00 0.00 H new ATOM 0 HA ALA A 14 49.027 7.567 4.469 1.00 0.00 H new ATOM 0 HB1 ALA A 14 49.782 9.313 6.102 1.00 0.00 H new ATOM 0 HB2 ALA A 14 50.466 7.732 6.547 1.00 0.00 H new ATOM 0 HB3 ALA A 14 51.480 8.940 5.721 1.00 0.00 H new ATOM 181 N GLY A 15 50.467 8.711 2.160 1.00 0.00 N ATOM 182 CA GLY A 15 50.507 9.719 1.065 1.00 0.00 C ATOM 183 C GLY A 15 49.762 9.168 -0.142 1.00 0.00 C ATOM 184 O GLY A 15 50.351 8.865 -1.163 1.00 0.00 O ATOM 0 H GLY A 15 50.769 7.774 1.894 1.00 0.00 H new ATOM 0 HA2 GLY A 15 50.051 10.652 1.395 1.00 0.00 H new ATOM 0 HA3 GLY A 15 51.540 9.946 0.799 1.00 0.00 H new ATOM 188 N CYS A 16 48.467 9.023 -0.033 1.00 0.00 N ATOM 189 CA CYS A 16 47.679 8.484 -1.174 1.00 0.00 C ATOM 190 C CYS A 16 47.077 9.631 -2.002 1.00 0.00 C ATOM 191 O CYS A 16 46.783 10.686 -1.470 1.00 0.00 O ATOM 192 CB CYS A 16 46.573 7.644 -0.528 1.00 0.00 C ATOM 193 SG CYS A 16 47.229 6.010 -0.086 1.00 0.00 S ATOM 0 H CYS A 16 47.924 9.255 0.798 1.00 0.00 H new ATOM 0 HA CYS A 16 48.292 7.896 -1.857 1.00 0.00 H new ATOM 0 HB2 CYS A 16 46.193 8.147 0.361 1.00 0.00 H new ATOM 0 HB3 CYS A 16 45.735 7.537 -1.217 1.00 0.00 H new ATOM 198 N PRO A 17 46.903 9.383 -3.282 1.00 0.00 N ATOM 199 CA PRO A 17 46.315 10.413 -4.186 1.00 0.00 C ATOM 200 C PRO A 17 44.803 10.546 -3.945 1.00 0.00 C ATOM 201 O PRO A 17 44.260 11.637 -3.953 1.00 0.00 O ATOM 202 CB PRO A 17 46.593 9.867 -5.581 1.00 0.00 C ATOM 203 CG PRO A 17 46.736 8.383 -5.403 1.00 0.00 C ATOM 204 CD PRO A 17 47.250 8.148 -4.006 1.00 0.00 C ATOM 0 HA PRO A 17 46.735 11.406 -4.029 1.00 0.00 H new ATOM 0 HB2 PRO A 17 45.779 10.105 -6.266 1.00 0.00 H new ATOM 0 HB3 PRO A 17 47.500 10.302 -6.000 1.00 0.00 H new ATOM 0 HG2 PRO A 17 45.778 7.884 -5.549 1.00 0.00 H new ATOM 0 HG3 PRO A 17 47.425 7.972 -6.141 1.00 0.00 H new ATOM 0 HD2 PRO A 17 46.783 7.275 -3.551 1.00 0.00 H new ATOM 0 HD3 PRO A 17 48.326 7.972 -4.002 1.00 0.00 H new ATOM 212 N GLY A 18 44.126 9.444 -3.733 1.00 0.00 N ATOM 213 CA GLY A 18 42.655 9.482 -3.481 1.00 0.00 C ATOM 214 C GLY A 18 42.200 8.119 -2.957 1.00 0.00 C ATOM 215 O GLY A 18 41.373 7.458 -3.550 1.00 0.00 O ATOM 0 H GLY A 18 44.536 8.510 -3.724 1.00 0.00 H new ATOM 0 HA2 GLY A 18 42.418 10.261 -2.757 1.00 0.00 H new ATOM 0 HA3 GLY A 18 42.123 9.728 -4.400 1.00 0.00 H new ATOM 219 N GLY A 19 42.746 7.695 -1.855 1.00 0.00 N ATOM 220 CA GLY A 19 42.369 6.371 -1.276 1.00 0.00 C ATOM 221 C GLY A 19 43.628 5.707 -0.714 1.00 0.00 C ATOM 222 O GLY A 19 44.652 5.665 -1.368 1.00 0.00 O ATOM 0 H GLY A 19 43.445 8.212 -1.322 1.00 0.00 H new ATOM 0 HA2 GLY A 19 41.626 6.500 -0.489 1.00 0.00 H new ATOM 0 HA3 GLY A 19 41.917 5.739 -2.040 1.00 0.00 H new ATOM 226 N CYS A 20 43.563 5.196 0.485 1.00 0.00 N ATOM 227 CA CYS A 20 44.757 4.538 1.101 1.00 0.00 C ATOM 228 C CYS A 20 44.331 3.211 1.740 1.00 0.00 C ATOM 229 O CYS A 20 43.156 2.936 1.879 1.00 0.00 O ATOM 230 CB CYS A 20 45.244 5.519 2.174 1.00 0.00 C ATOM 231 SG CYS A 20 47.001 5.889 1.921 1.00 0.00 S ATOM 0 H CYS A 20 42.728 5.205 1.071 1.00 0.00 H new ATOM 0 HA CYS A 20 45.539 4.317 0.374 1.00 0.00 H new ATOM 0 HB2 CYS A 20 44.660 6.438 2.130 1.00 0.00 H new ATOM 0 HB3 CYS A 20 45.093 5.092 3.165 1.00 0.00 H new ATOM 236 N VAL A 21 45.272 2.396 2.141 1.00 0.00 N ATOM 237 CA VAL A 21 44.915 1.079 2.769 1.00 0.00 C ATOM 238 C VAL A 21 44.526 1.254 4.257 1.00 0.00 C ATOM 239 O VAL A 21 45.007 0.549 5.131 1.00 0.00 O ATOM 240 CB VAL A 21 46.178 0.208 2.598 1.00 0.00 C ATOM 241 CG1 VAL A 21 47.338 0.766 3.428 1.00 0.00 C ATOM 242 CG2 VAL A 21 45.884 -1.227 3.043 1.00 0.00 C ATOM 0 H VAL A 21 46.272 2.581 2.063 1.00 0.00 H new ATOM 0 HA VAL A 21 44.045 0.619 2.301 1.00 0.00 H new ATOM 0 HB VAL A 21 46.460 0.218 1.545 1.00 0.00 H new ATOM 0 HG11 VAL A 21 48.218 0.137 3.293 1.00 0.00 H new ATOM 0 HG12 VAL A 21 47.564 1.781 3.101 1.00 0.00 H new ATOM 0 HG13 VAL A 21 47.059 0.778 4.482 1.00 0.00 H new ATOM 0 HG21 VAL A 21 46.779 -1.837 2.920 1.00 0.00 H new ATOM 0 HG22 VAL A 21 45.585 -1.229 4.091 1.00 0.00 H new ATOM 0 HG23 VAL A 21 45.078 -1.639 2.435 1.00 0.00 H new ATOM 252 N GLU A 22 43.631 2.161 4.541 1.00 0.00 N ATOM 253 CA GLU A 22 43.184 2.360 5.941 1.00 0.00 C ATOM 254 C GLU A 22 41.749 1.832 6.072 1.00 0.00 C ATOM 255 O GLU A 22 40.857 2.533 6.522 1.00 0.00 O ATOM 256 CB GLU A 22 43.246 3.876 6.173 1.00 0.00 C ATOM 257 CG GLU A 22 44.437 4.212 7.083 1.00 0.00 C ATOM 258 CD GLU A 22 44.202 5.559 7.759 1.00 0.00 C ATOM 259 OE1 GLU A 22 44.515 6.567 7.151 1.00 0.00 O ATOM 260 OE2 GLU A 22 43.722 5.565 8.878 1.00 0.00 O ATOM 0 H GLU A 22 43.190 2.775 3.856 1.00 0.00 H new ATOM 0 HA GLU A 22 43.797 1.833 6.672 1.00 0.00 H new ATOM 0 HB2 GLU A 22 43.346 4.396 5.220 1.00 0.00 H new ATOM 0 HB3 GLU A 22 42.318 4.222 6.629 1.00 0.00 H new ATOM 0 HG2 GLU A 22 44.563 3.434 7.835 1.00 0.00 H new ATOM 0 HG3 GLU A 22 45.357 4.243 6.499 1.00 0.00 H new ATOM 267 N GLU A 23 41.518 0.607 5.644 1.00 0.00 N ATOM 268 CA GLU A 23 40.142 0.024 5.690 1.00 0.00 C ATOM 269 C GLU A 23 39.162 0.985 4.999 1.00 0.00 C ATOM 270 O GLU A 23 38.219 1.481 5.592 1.00 0.00 O ATOM 271 CB GLU A 23 39.817 -0.177 7.178 1.00 0.00 C ATOM 272 CG GLU A 23 39.605 -1.670 7.433 1.00 0.00 C ATOM 273 CD GLU A 23 39.908 -2.003 8.888 1.00 0.00 C ATOM 274 OE1 GLU A 23 41.070 -2.203 9.207 1.00 0.00 O ATOM 275 OE2 GLU A 23 38.973 -2.074 9.661 1.00 0.00 O ATOM 0 H GLU A 23 42.232 -0.014 5.263 1.00 0.00 H new ATOM 0 HA GLU A 23 40.066 -0.928 5.165 1.00 0.00 H new ATOM 0 HB2 GLU A 23 40.630 0.201 7.797 1.00 0.00 H new ATOM 0 HB3 GLU A 23 38.923 0.384 7.449 1.00 0.00 H new ATOM 0 HG2 GLU A 23 38.577 -1.945 7.196 1.00 0.00 H new ATOM 0 HG3 GLU A 23 40.250 -2.254 6.777 1.00 0.00 H new ATOM 282 N GLU A 24 39.403 1.266 3.740 1.00 0.00 N ATOM 283 CA GLU A 24 38.526 2.207 2.969 1.00 0.00 C ATOM 284 C GLU A 24 37.065 1.704 2.878 1.00 0.00 C ATOM 285 O GLU A 24 36.202 2.403 2.372 1.00 0.00 O ATOM 286 CB GLU A 24 39.165 2.296 1.572 1.00 0.00 C ATOM 287 CG GLU A 24 39.351 0.881 1.002 1.00 0.00 C ATOM 288 CD GLU A 24 40.832 0.488 1.000 1.00 0.00 C ATOM 289 OE1 GLU A 24 41.348 0.161 2.058 1.00 0.00 O ATOM 290 OE2 GLU A 24 41.419 0.489 -0.066 1.00 0.00 O ATOM 0 H GLU A 24 40.181 0.878 3.206 1.00 0.00 H new ATOM 0 HA GLU A 24 38.465 3.178 3.460 1.00 0.00 H new ATOM 0 HB2 GLU A 24 38.533 2.887 0.909 1.00 0.00 H new ATOM 0 HB3 GLU A 24 40.127 2.805 1.632 1.00 0.00 H new ATOM 0 HG2 GLU A 24 38.781 0.167 1.596 1.00 0.00 H new ATOM 0 HG3 GLU A 24 38.957 0.838 -0.013 1.00 0.00 H new ATOM 297 N ASP A 25 36.771 0.513 3.358 1.00 0.00 N ATOM 298 CA ASP A 25 35.367 -0.004 3.295 1.00 0.00 C ATOM 299 C ASP A 25 34.505 0.652 4.383 1.00 0.00 C ATOM 300 O ASP A 25 33.299 0.725 4.262 1.00 0.00 O ATOM 301 CB ASP A 25 35.486 -1.519 3.541 1.00 0.00 C ATOM 302 CG ASP A 25 36.014 -2.211 2.286 1.00 0.00 C ATOM 303 OD1 ASP A 25 35.274 -2.300 1.324 1.00 0.00 O ATOM 304 OD2 ASP A 25 37.149 -2.650 2.310 1.00 0.00 O ATOM 0 H ASP A 25 37.445 -0.120 3.789 1.00 0.00 H new ATOM 0 HA ASP A 25 34.891 0.218 2.340 1.00 0.00 H new ATOM 0 HB2 ASP A 25 36.156 -1.708 4.380 1.00 0.00 H new ATOM 0 HB3 ASP A 25 34.513 -1.930 3.811 1.00 0.00 H new ATOM 309 N GLY A 26 35.101 1.126 5.448 1.00 0.00 N ATOM 310 CA GLY A 26 34.294 1.770 6.529 1.00 0.00 C ATOM 311 C GLY A 26 33.833 0.707 7.534 1.00 0.00 C ATOM 312 O GLY A 26 34.027 0.848 8.726 1.00 0.00 O ATOM 0 H GLY A 26 36.107 1.095 5.615 1.00 0.00 H new ATOM 0 HA2 GLY A 26 34.889 2.530 7.036 1.00 0.00 H new ATOM 0 HA3 GLY A 26 33.430 2.276 6.098 1.00 0.00 H new ATOM 316 N GLY A 27 33.222 -0.354 7.068 1.00 0.00 N ATOM 317 CA GLY A 27 32.750 -1.411 8.011 1.00 0.00 C ATOM 318 C GLY A 27 32.133 -2.570 7.224 1.00 0.00 C ATOM 319 O GLY A 27 32.625 -2.957 6.179 1.00 0.00 O ATOM 0 H GLY A 27 33.031 -0.532 6.082 1.00 0.00 H new ATOM 0 HA2 GLY A 27 33.583 -1.772 8.614 1.00 0.00 H new ATOM 0 HA3 GLY A 27 32.015 -0.995 8.700 1.00 0.00 H new ATOM 323 N SER A 28 31.053 -3.125 7.710 1.00 0.00 N ATOM 324 CA SER A 28 30.402 -4.258 6.986 1.00 0.00 C ATOM 325 C SER A 28 28.898 -4.340 7.340 1.00 0.00 C ATOM 326 O SER A 28 28.064 -4.151 6.474 1.00 0.00 O ATOM 327 CB SER A 28 31.178 -5.517 7.419 1.00 0.00 C ATOM 328 OG SER A 28 30.368 -6.681 7.257 1.00 0.00 O ATOM 0 H SER A 28 30.594 -2.843 8.576 1.00 0.00 H new ATOM 0 HA SER A 28 30.438 -4.137 5.903 1.00 0.00 H new ATOM 0 HB2 SER A 28 32.087 -5.613 6.826 1.00 0.00 H new ATOM 0 HB3 SER A 28 31.485 -5.422 8.460 1.00 0.00 H new ATOM 0 HG SER A 28 30.874 -7.473 7.534 1.00 0.00 H new ATOM 334 N PRO A 29 28.584 -4.610 8.593 1.00 0.00 N ATOM 335 CA PRO A 29 27.159 -4.715 9.009 1.00 0.00 C ATOM 336 C PRO A 29 26.465 -3.346 8.958 1.00 0.00 C ATOM 337 O PRO A 29 25.278 -3.264 8.704 1.00 0.00 O ATOM 338 CB PRO A 29 27.238 -5.244 10.443 1.00 0.00 C ATOM 339 CG PRO A 29 28.591 -4.842 10.927 1.00 0.00 C ATOM 340 CD PRO A 29 29.495 -4.840 9.722 1.00 0.00 C ATOM 0 HA PRO A 29 26.575 -5.361 8.354 1.00 0.00 H new ATOM 0 HB2 PRO A 29 26.452 -4.816 11.066 1.00 0.00 H new ATOM 0 HB3 PRO A 29 27.114 -6.326 10.472 1.00 0.00 H new ATOM 0 HG2 PRO A 29 28.560 -3.856 11.390 1.00 0.00 H new ATOM 0 HG3 PRO A 29 28.955 -5.538 11.683 1.00 0.00 H new ATOM 0 HD2 PRO A 29 30.250 -4.057 9.791 1.00 0.00 H new ATOM 0 HD3 PRO A 29 30.026 -5.787 9.620 1.00 0.00 H new ATOM 348 N ALA A 30 27.188 -2.277 9.198 1.00 0.00 N ATOM 349 CA ALA A 30 26.568 -0.919 9.171 1.00 0.00 C ATOM 350 C ALA A 30 26.841 -0.220 7.829 1.00 0.00 C ATOM 351 O ALA A 30 27.348 0.887 7.785 1.00 0.00 O ATOM 352 CB ALA A 30 27.230 -0.151 10.321 1.00 0.00 C ATOM 0 H ALA A 30 28.185 -2.290 9.412 1.00 0.00 H new ATOM 0 HA ALA A 30 25.485 -0.968 9.282 1.00 0.00 H new ATOM 0 HB1 ALA A 30 26.824 0.860 10.365 1.00 0.00 H new ATOM 0 HB2 ALA A 30 27.031 -0.663 11.262 1.00 0.00 H new ATOM 0 HB3 ALA A 30 28.306 -0.103 10.154 1.00 0.00 H new ATOM 358 N GLU A 31 26.502 -0.858 6.738 1.00 0.00 N ATOM 359 CA GLU A 31 26.729 -0.237 5.399 1.00 0.00 C ATOM 360 C GLU A 31 25.560 0.693 5.040 1.00 0.00 C ATOM 361 O GLU A 31 25.755 1.775 4.524 1.00 0.00 O ATOM 362 CB GLU A 31 26.820 -1.416 4.414 1.00 0.00 C ATOM 363 CG GLU A 31 26.796 -0.897 2.968 1.00 0.00 C ATOM 364 CD GLU A 31 28.206 -0.501 2.519 1.00 0.00 C ATOM 365 OE1 GLU A 31 28.797 0.356 3.151 1.00 0.00 O ATOM 366 OE2 GLU A 31 28.662 -1.042 1.525 1.00 0.00 O ATOM 0 H GLU A 31 26.077 -1.785 6.717 1.00 0.00 H new ATOM 0 HA GLU A 31 27.632 0.373 5.375 1.00 0.00 H new ATOM 0 HB2 GLU A 31 27.736 -1.979 4.592 1.00 0.00 H new ATOM 0 HB3 GLU A 31 25.988 -2.101 4.577 1.00 0.00 H new ATOM 0 HG2 GLU A 31 26.399 -1.666 2.305 1.00 0.00 H new ATOM 0 HG3 GLU A 31 26.129 -0.038 2.894 1.00 0.00 H new ATOM 373 N GLY A 32 24.342 0.277 5.301 1.00 0.00 N ATOM 374 CA GLY A 32 23.166 1.147 4.965 1.00 0.00 C ATOM 375 C GLY A 32 22.589 0.731 3.609 1.00 0.00 C ATOM 376 O GLY A 32 22.397 1.544 2.724 1.00 0.00 O ATOM 0 H GLY A 32 24.111 -0.620 5.729 1.00 0.00 H new ATOM 0 HA2 GLY A 32 22.403 1.059 5.738 1.00 0.00 H new ATOM 0 HA3 GLY A 32 23.471 2.193 4.936 1.00 0.00 H new ATOM 380 N CYS A 33 22.296 -0.529 3.443 1.00 0.00 N ATOM 381 CA CYS A 33 21.727 -1.003 2.144 1.00 0.00 C ATOM 382 C CYS A 33 20.230 -0.684 2.088 1.00 0.00 C ATOM 383 O CYS A 33 19.457 -1.166 2.895 1.00 0.00 O ATOM 384 CB CYS A 33 21.952 -2.514 2.133 1.00 0.00 C ATOM 385 SG CYS A 33 22.570 -3.025 0.513 1.00 0.00 S ATOM 0 H CYS A 33 22.425 -1.253 4.149 1.00 0.00 H new ATOM 0 HA CYS A 33 22.195 -0.521 1.286 1.00 0.00 H new ATOM 0 HB2 CYS A 33 22.665 -2.791 2.909 1.00 0.00 H new ATOM 0 HB3 CYS A 33 21.020 -3.032 2.357 1.00 0.00 H new ATOM 390 N ALA A 34 19.811 0.117 1.140 1.00 0.00 N ATOM 391 CA ALA A 34 18.358 0.465 1.041 1.00 0.00 C ATOM 392 C ALA A 34 17.574 -0.667 0.369 1.00 0.00 C ATOM 393 O ALA A 34 16.404 -0.860 0.633 1.00 0.00 O ATOM 394 CB ALA A 34 18.307 1.736 0.186 1.00 0.00 C ATOM 0 H ALA A 34 20.409 0.544 0.432 1.00 0.00 H new ATOM 0 HA ALA A 34 17.909 0.615 2.023 1.00 0.00 H new ATOM 0 HB1 ALA A 34 17.271 2.054 0.068 1.00 0.00 H new ATOM 0 HB2 ALA A 34 18.876 2.527 0.675 1.00 0.00 H new ATOM 0 HB3 ALA A 34 18.738 1.533 -0.794 1.00 0.00 H new ATOM 400 N GLU A 35 18.216 -1.416 -0.485 1.00 0.00 N ATOM 401 CA GLU A 35 17.519 -2.535 -1.184 1.00 0.00 C ATOM 402 C GLU A 35 17.381 -3.746 -0.256 1.00 0.00 C ATOM 403 O GLU A 35 18.161 -3.938 0.660 1.00 0.00 O ATOM 404 CB GLU A 35 18.414 -2.886 -2.378 1.00 0.00 C ATOM 405 CG GLU A 35 18.177 -1.892 -3.527 1.00 0.00 C ATOM 406 CD GLU A 35 18.927 -0.578 -3.270 1.00 0.00 C ATOM 407 OE1 GLU A 35 19.947 -0.601 -2.599 1.00 0.00 O ATOM 408 OE2 GLU A 35 18.466 0.438 -3.757 1.00 0.00 O ATOM 0 H GLU A 35 19.199 -1.301 -0.731 1.00 0.00 H new ATOM 0 HA GLU A 35 16.513 -2.253 -1.493 1.00 0.00 H new ATOM 0 HB2 GLU A 35 19.461 -2.862 -2.077 1.00 0.00 H new ATOM 0 HB3 GLU A 35 18.202 -3.901 -2.715 1.00 0.00 H new ATOM 0 HG2 GLU A 35 18.511 -2.329 -4.468 1.00 0.00 H new ATOM 0 HG3 GLU A 35 17.110 -1.694 -3.629 1.00 0.00 H new ATOM 415 N ALA A 36 16.386 -4.562 -0.486 1.00 0.00 N ATOM 416 CA ALA A 36 16.180 -5.763 0.381 1.00 0.00 C ATOM 417 C ALA A 36 16.900 -6.987 -0.196 1.00 0.00 C ATOM 418 O ALA A 36 17.503 -7.752 0.527 1.00 0.00 O ATOM 419 CB ALA A 36 14.666 -5.989 0.379 1.00 0.00 C ATOM 0 H ALA A 36 15.705 -4.450 -1.237 1.00 0.00 H new ATOM 0 HA ALA A 36 16.580 -5.613 1.384 1.00 0.00 H new ATOM 0 HB1 ALA A 36 14.427 -6.856 0.995 1.00 0.00 H new ATOM 0 HB2 ALA A 36 14.166 -5.108 0.782 1.00 0.00 H new ATOM 0 HB3 ALA A 36 14.326 -6.164 -0.642 1.00 0.00 H new ATOM 425 N GLU A 37 16.838 -7.193 -1.484 1.00 0.00 N ATOM 426 CA GLU A 37 17.510 -8.389 -2.076 1.00 0.00 C ATOM 427 C GLU A 37 19.024 -8.178 -2.182 1.00 0.00 C ATOM 428 O GLU A 37 19.783 -9.129 -2.194 1.00 0.00 O ATOM 429 CB GLU A 37 16.906 -8.544 -3.477 1.00 0.00 C ATOM 430 CG GLU A 37 17.101 -9.985 -3.975 1.00 0.00 C ATOM 431 CD GLU A 37 16.176 -10.231 -5.163 1.00 0.00 C ATOM 432 OE1 GLU A 37 14.973 -10.224 -4.962 1.00 0.00 O ATOM 433 OE2 GLU A 37 16.683 -10.424 -6.254 1.00 0.00 O ATOM 0 H GLU A 37 16.355 -6.590 -2.150 1.00 0.00 H new ATOM 0 HA GLU A 37 17.357 -9.273 -1.457 1.00 0.00 H new ATOM 0 HB2 GLU A 37 15.844 -8.299 -3.454 1.00 0.00 H new ATOM 0 HB3 GLU A 37 17.380 -7.845 -4.166 1.00 0.00 H new ATOM 0 HG2 GLU A 37 18.139 -10.145 -4.267 1.00 0.00 H new ATOM 0 HG3 GLU A 37 16.882 -10.692 -3.175 1.00 0.00 H new ATOM 440 N GLY A 38 19.469 -6.949 -2.277 1.00 0.00 N ATOM 441 CA GLY A 38 20.936 -6.683 -2.407 1.00 0.00 C ATOM 442 C GLY A 38 21.676 -6.995 -1.096 1.00 0.00 C ATOM 443 O GLY A 38 22.824 -7.394 -1.116 1.00 0.00 O ATOM 0 H GLY A 38 18.879 -6.117 -2.270 1.00 0.00 H new ATOM 0 HA2 GLY A 38 21.348 -7.289 -3.213 1.00 0.00 H new ATOM 0 HA3 GLY A 38 21.096 -5.640 -2.679 1.00 0.00 H new ATOM 447 N CYS A 39 21.055 -6.799 0.042 1.00 0.00 N ATOM 448 CA CYS A 39 21.777 -7.072 1.335 1.00 0.00 C ATOM 449 C CYS A 39 20.916 -7.845 2.349 1.00 0.00 C ATOM 450 O CYS A 39 21.440 -8.605 3.140 1.00 0.00 O ATOM 451 CB CYS A 39 22.122 -5.694 1.901 1.00 0.00 C ATOM 452 SG CYS A 39 23.332 -4.873 0.831 1.00 0.00 S ATOM 0 H CYS A 39 20.095 -6.467 0.137 1.00 0.00 H new ATOM 0 HA CYS A 39 22.652 -7.696 1.152 1.00 0.00 H new ATOM 0 HB2 CYS A 39 21.220 -5.087 1.978 1.00 0.00 H new ATOM 0 HB3 CYS A 39 22.525 -5.796 2.909 1.00 0.00 H new ATOM 457 N LEU A 40 19.621 -7.652 2.365 1.00 0.00 N ATOM 458 CA LEU A 40 18.771 -8.367 3.368 1.00 0.00 C ATOM 459 C LEU A 40 18.596 -9.854 3.006 1.00 0.00 C ATOM 460 O LEU A 40 17.499 -10.320 2.752 1.00 0.00 O ATOM 461 CB LEU A 40 17.425 -7.639 3.355 1.00 0.00 C ATOM 462 CG LEU A 40 17.196 -6.958 4.708 1.00 0.00 C ATOM 463 CD1 LEU A 40 16.022 -5.978 4.598 1.00 0.00 C ATOM 464 CD2 LEU A 40 16.875 -8.012 5.768 1.00 0.00 C ATOM 0 H LEU A 40 19.116 -7.033 1.730 1.00 0.00 H new ATOM 0 HA LEU A 40 19.231 -8.354 4.356 1.00 0.00 H new ATOM 0 HB2 LEU A 40 17.409 -6.898 2.556 1.00 0.00 H new ATOM 0 HB3 LEU A 40 16.620 -8.345 3.151 1.00 0.00 H new ATOM 0 HG LEU A 40 18.098 -6.418 4.994 1.00 0.00 H new ATOM 0 HD11 LEU A 40 15.860 -5.494 5.561 1.00 0.00 H new ATOM 0 HD12 LEU A 40 16.248 -5.222 3.846 1.00 0.00 H new ATOM 0 HD13 LEU A 40 15.122 -6.520 4.308 1.00 0.00 H new ATOM 0 HD21 LEU A 40 16.713 -7.524 6.729 1.00 0.00 H new ATOM 0 HD22 LEU A 40 15.975 -8.555 5.480 1.00 0.00 H new ATOM 0 HD23 LEU A 40 17.708 -8.710 5.852 1.00 0.00 H new