USER MOD reduce.3.24.130724 H: found=0, std=0, add=171, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 168 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 397 CYS SG : rot -141:sc= -3.86! USER MOD Set 1.2: A 400 CYS SG : rot -101:sc= 0.622 USER MOD Set 1.3: A 413 HIS : no HD1:sc= 0.0946 K(o=-2.6,f=-10!) USER MOD Set 1.4: A 417 CYS SG : rot -22:sc= 0.597 USER MOD Single : A 396 CYS SG : rot 180:sc= 0 USER MOD Single : A 399 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 401 GLN : amide:sc= -1.72 K(o=-1.7,f=-4.6!) USER MOD Single : A 402 TYR OH : rot 180:sc= 0 USER MOD Single : A 403 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 407 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 409 THR OG1 : rot 180:sc= 0 USER MOD Single : A 411 GLN : amide:sc= -0.236 K(o=-0.24,f=-1.8!) USER MOD Single : A 415 MET CE :methyl -161:sc= -0.871 (180deg=-2.09!) USER MOD ----------------------------------------------------------------- ATOM 54 N PHE A 395 -4.792 4.594 4.282 1.00 0.00 N ATOM 55 CA PHE A 395 -4.543 3.840 3.059 1.00 0.00 C ATOM 56 C PHE A 395 -3.397 4.458 2.263 1.00 0.00 C ATOM 57 O PHE A 395 -3.472 4.583 1.041 1.00 0.00 O ATOM 58 CB PHE A 395 -5.808 3.792 2.200 1.00 0.00 C ATOM 59 CG PHE A 395 -7.024 3.322 2.947 1.00 0.00 C ATOM 60 CD1 PHE A 395 -7.813 4.222 3.645 1.00 0.00 C ATOM 61 CD2 PHE A 395 -7.377 1.982 2.950 1.00 0.00 C ATOM 62 CE1 PHE A 395 -8.931 3.793 4.335 1.00 0.00 C ATOM 63 CE2 PHE A 395 -8.494 1.548 3.638 1.00 0.00 C ATOM 64 CZ PHE A 395 -9.273 2.454 4.330 1.00 0.00 C ATOM 0 HA PHE A 395 -4.262 2.824 3.338 1.00 0.00 H new ATOM 0 HB2 PHE A 395 -6.001 4.786 1.797 1.00 0.00 H new ATOM 0 HB3 PHE A 395 -5.636 3.131 1.351 1.00 0.00 H new ATOM 0 HD1 PHE A 395 -7.552 5.270 3.650 1.00 0.00 H new ATOM 0 HD2 PHE A 395 -6.773 1.269 2.409 1.00 0.00 H new ATOM 0 HE1 PHE A 395 -9.537 4.504 4.878 1.00 0.00 H new ATOM 0 HE2 PHE A 395 -8.758 0.501 3.634 1.00 0.00 H new ATOM 0 HZ PHE A 395 -10.148 2.117 4.866 1.00 0.00 H new ATOM 74 N CYS A 396 -2.334 4.843 2.965 1.00 0.00 N ATOM 75 CA CYS A 396 -1.173 5.449 2.323 1.00 0.00 C ATOM 76 C CYS A 396 0.078 4.608 2.549 1.00 0.00 C ATOM 77 O CYS A 396 0.485 4.373 3.687 1.00 0.00 O ATOM 78 CB CYS A 396 -0.951 6.865 2.857 1.00 0.00 C ATOM 79 SG CYS A 396 -1.980 8.122 2.061 1.00 0.00 S ATOM 0 H CYS A 396 -2.254 4.746 3.977 1.00 0.00 H new ATOM 0 HA CYS A 396 -1.367 5.496 1.251 1.00 0.00 H new ATOM 0 HB2 CYS A 396 -1.149 6.873 3.929 1.00 0.00 H new ATOM 0 HB3 CYS A 396 0.098 7.132 2.725 1.00 0.00 H new ATOM 0 HG CYS A 396 -1.723 9.286 2.580 1.00 0.00 H new ATOM 85 N CYS A 397 0.687 4.158 1.456 1.00 0.00 N ATOM 86 CA CYS A 397 1.894 3.345 1.531 1.00 0.00 C ATOM 87 C CYS A 397 3.068 4.172 2.059 1.00 0.00 C ATOM 88 O CYS A 397 3.435 5.185 1.467 1.00 0.00 O ATOM 89 CB CYS A 397 2.231 2.779 0.150 1.00 0.00 C ATOM 90 SG CYS A 397 3.643 1.649 0.131 1.00 0.00 S ATOM 0 H CYS A 397 0.363 4.344 0.507 1.00 0.00 H new ATOM 0 HA CYS A 397 1.714 2.520 2.220 1.00 0.00 H new ATOM 0 HB2 CYS A 397 1.357 2.256 -0.238 1.00 0.00 H new ATOM 0 HB3 CYS A 397 2.434 3.607 -0.529 1.00 0.00 H new ATOM 0 HG CYS A 397 4.353 1.860 -0.937 1.00 0.00 H new ATOM 95 N PRO A 398 3.672 3.756 3.189 1.00 0.00 N ATOM 96 CA PRO A 398 4.801 4.474 3.789 1.00 0.00 C ATOM 97 C PRO A 398 6.116 4.248 3.045 1.00 0.00 C ATOM 98 O PRO A 398 7.155 4.783 3.436 1.00 0.00 O ATOM 99 CB PRO A 398 4.876 3.885 5.196 1.00 0.00 C ATOM 100 CG PRO A 398 4.355 2.498 5.047 1.00 0.00 C ATOM 101 CD PRO A 398 3.300 2.561 3.974 1.00 0.00 C ATOM 0 HA PRO A 398 4.653 5.554 3.762 1.00 0.00 H new ATOM 0 HB2 PRO A 398 5.899 3.887 5.573 1.00 0.00 H new ATOM 0 HB3 PRO A 398 4.276 4.461 5.900 1.00 0.00 H new ATOM 0 HG2 PRO A 398 5.153 1.810 4.769 1.00 0.00 H new ATOM 0 HG3 PRO A 398 3.935 2.137 5.986 1.00 0.00 H new ATOM 0 HD2 PRO A 398 3.300 1.661 3.359 1.00 0.00 H new ATOM 0 HD3 PRO A 398 2.301 2.656 4.399 1.00 0.00 H new ATOM 109 N LYS A 399 6.073 3.456 1.979 1.00 0.00 N ATOM 110 CA LYS A 399 7.269 3.166 1.197 1.00 0.00 C ATOM 111 C LYS A 399 7.381 4.098 -0.010 1.00 0.00 C ATOM 112 O LYS A 399 8.471 4.558 -0.348 1.00 0.00 O ATOM 113 CB LYS A 399 7.262 1.706 0.735 1.00 0.00 C ATOM 114 CG LYS A 399 8.175 0.807 1.551 1.00 0.00 C ATOM 115 CD LYS A 399 9.624 0.938 1.111 1.00 0.00 C ATOM 116 CE LYS A 399 10.309 2.115 1.789 1.00 0.00 C ATOM 117 NZ LYS A 399 11.792 1.990 1.754 1.00 0.00 N ATOM 0 H LYS A 399 5.225 3.004 1.637 1.00 0.00 H new ATOM 0 HA LYS A 399 8.136 3.333 1.837 1.00 0.00 H new ATOM 0 HB2 LYS A 399 6.244 1.321 0.789 1.00 0.00 H new ATOM 0 HB3 LYS A 399 7.564 1.663 -0.311 1.00 0.00 H new ATOM 0 HG2 LYS A 399 8.090 1.063 2.607 1.00 0.00 H new ATOM 0 HG3 LYS A 399 7.854 -0.230 1.447 1.00 0.00 H new ATOM 0 HD2 LYS A 399 10.161 0.019 1.346 1.00 0.00 H new ATOM 0 HD3 LYS A 399 9.667 1.065 0.029 1.00 0.00 H new ATOM 0 HE2 LYS A 399 10.011 3.041 1.297 1.00 0.00 H new ATOM 0 HE3 LYS A 399 9.975 2.182 2.824 1.00 0.00 H new ATOM 0 HZ1 LYS A 399 12.221 2.811 2.226 1.00 0.00 H new ATOM 0 HZ2 LYS A 399 12.079 1.120 2.246 1.00 0.00 H new ATOM 0 HZ3 LYS A 399 12.114 1.952 0.766 1.00 0.00 H new ATOM 131 N CYS A 400 6.252 4.372 -0.658 1.00 0.00 N ATOM 132 CA CYS A 400 6.241 5.248 -1.827 1.00 0.00 C ATOM 133 C CYS A 400 5.035 6.188 -1.823 1.00 0.00 C ATOM 134 O CYS A 400 4.744 6.834 -2.829 1.00 0.00 O ATOM 135 CB CYS A 400 6.246 4.414 -3.109 1.00 0.00 C ATOM 136 SG CYS A 400 4.833 3.300 -3.268 1.00 0.00 S ATOM 0 H CYS A 400 5.338 4.003 -0.396 1.00 0.00 H new ATOM 0 HA CYS A 400 7.141 5.861 -1.786 1.00 0.00 H new ATOM 0 HB2 CYS A 400 6.264 5.086 -3.967 1.00 0.00 H new ATOM 0 HB3 CYS A 400 7.164 3.827 -3.145 1.00 0.00 H new ATOM 0 HG CYS A 400 5.192 2.094 -2.941 1.00 0.00 H new ATOM 141 N GLN A 401 4.338 6.264 -0.691 1.00 0.00 N ATOM 142 CA GLN A 401 3.169 7.131 -0.565 1.00 0.00 C ATOM 143 C GLN A 401 2.039 6.696 -1.498 1.00 0.00 C ATOM 144 O GLN A 401 1.092 7.447 -1.727 1.00 0.00 O ATOM 145 CB GLN A 401 3.549 8.586 -0.856 1.00 0.00 C ATOM 146 CG GLN A 401 4.519 9.176 0.154 1.00 0.00 C ATOM 147 CD GLN A 401 5.966 8.883 -0.188 1.00 0.00 C ATOM 148 OE1 GLN A 401 6.296 8.575 -1.333 1.00 0.00 O ATOM 149 NE2 GLN A 401 6.841 8.979 0.807 1.00 0.00 N ATOM 0 H GLN A 401 4.563 5.736 0.152 1.00 0.00 H new ATOM 0 HA GLN A 401 2.811 7.048 0.461 1.00 0.00 H new ATOM 0 HB2 GLN A 401 3.992 8.645 -1.850 1.00 0.00 H new ATOM 0 HB3 GLN A 401 2.643 9.192 -0.874 1.00 0.00 H new ATOM 0 HG2 GLN A 401 4.373 10.255 0.205 1.00 0.00 H new ATOM 0 HG3 GLN A 401 4.295 8.777 1.143 1.00 0.00 H new ATOM 0 HE21 GLN A 401 6.524 9.237 1.742 1.00 0.00 H new ATOM 0 HE22 GLN A 401 7.830 8.794 0.636 1.00 0.00 H new ATOM 158 N TYR A 402 2.137 5.480 -2.030 1.00 0.00 N ATOM 159 CA TYR A 402 1.115 4.958 -2.930 1.00 0.00 C ATOM 160 C TYR A 402 -0.245 4.920 -2.235 1.00 0.00 C ATOM 161 O TYR A 402 -0.325 4.818 -1.011 1.00 0.00 O ATOM 162 CB TYR A 402 1.501 3.556 -3.415 1.00 0.00 C ATOM 163 CG TYR A 402 0.390 2.826 -4.139 1.00 0.00 C ATOM 164 CD1 TYR A 402 0.149 3.050 -5.488 1.00 0.00 C ATOM 165 CD2 TYR A 402 -0.417 1.914 -3.471 1.00 0.00 C ATOM 166 CE1 TYR A 402 -0.865 2.386 -6.152 1.00 0.00 C ATOM 167 CE2 TYR A 402 -1.433 1.246 -4.126 1.00 0.00 C ATOM 168 CZ TYR A 402 -1.652 1.485 -5.466 1.00 0.00 C ATOM 169 OH TYR A 402 -2.664 0.822 -6.124 1.00 0.00 O ATOM 0 H TYR A 402 2.912 4.840 -1.853 1.00 0.00 H new ATOM 0 HA TYR A 402 1.044 5.621 -3.792 1.00 0.00 H new ATOM 0 HB2 TYR A 402 2.361 3.637 -4.079 1.00 0.00 H new ATOM 0 HB3 TYR A 402 1.815 2.960 -2.558 1.00 0.00 H new ATOM 0 HD1 TYR A 402 0.764 3.755 -6.027 1.00 0.00 H new ATOM 0 HD2 TYR A 402 -0.247 1.724 -2.422 1.00 0.00 H new ATOM 0 HE1 TYR A 402 -1.040 2.572 -7.201 1.00 0.00 H new ATOM 0 HE2 TYR A 402 -2.052 0.541 -3.592 1.00 0.00 H new ATOM 0 HH TYR A 402 -3.123 0.223 -5.499 1.00 0.00 H new ATOM 179 N GLN A 403 -1.311 5.006 -3.025 1.00 0.00 N ATOM 180 CA GLN A 403 -2.666 4.985 -2.485 1.00 0.00 C ATOM 181 C GLN A 403 -3.447 3.789 -3.022 1.00 0.00 C ATOM 182 O GLN A 403 -3.256 3.372 -4.164 1.00 0.00 O ATOM 183 CB GLN A 403 -3.395 6.283 -2.834 1.00 0.00 C ATOM 184 CG GLN A 403 -4.298 6.792 -1.722 1.00 0.00 C ATOM 185 CD GLN A 403 -4.795 8.203 -1.975 1.00 0.00 C ATOM 186 OE1 GLN A 403 -4.536 9.114 -1.191 1.00 0.00 O ATOM 187 NE2 GLN A 403 -5.513 8.387 -3.076 1.00 0.00 N ATOM 0 H GLN A 403 -1.263 5.091 -4.040 1.00 0.00 H new ATOM 0 HA GLN A 403 -2.598 4.894 -1.401 1.00 0.00 H new ATOM 0 HB2 GLN A 403 -2.659 7.050 -3.073 1.00 0.00 H new ATOM 0 HB3 GLN A 403 -3.992 6.124 -3.732 1.00 0.00 H new ATOM 0 HG2 GLN A 403 -5.152 6.123 -1.618 1.00 0.00 H new ATOM 0 HG3 GLN A 403 -3.755 6.766 -0.777 1.00 0.00 H new ATOM 0 HE21 GLN A 403 -5.703 7.601 -3.698 1.00 0.00 H new ATOM 0 HE22 GLN A 403 -5.875 9.314 -3.300 1.00 0.00 H new ATOM 196 N ALA A 404 -4.329 3.243 -2.191 1.00 0.00 N ATOM 197 CA ALA A 404 -5.141 2.098 -2.582 1.00 0.00 C ATOM 198 C ALA A 404 -6.621 2.355 -2.313 1.00 0.00 C ATOM 199 O ALA A 404 -6.975 3.050 -1.360 1.00 0.00 O ATOM 200 CB ALA A 404 -4.679 0.848 -1.850 1.00 0.00 C ATOM 0 H ALA A 404 -4.499 3.576 -1.242 1.00 0.00 H new ATOM 0 HA ALA A 404 -5.015 1.945 -3.654 1.00 0.00 H new ATOM 0 HB1 ALA A 404 -5.295 0.001 -2.152 1.00 0.00 H new ATOM 0 HB2 ALA A 404 -3.637 0.646 -2.097 1.00 0.00 H new ATOM 0 HB3 ALA A 404 -4.774 1.000 -0.775 1.00 0.00 H new ATOM 206 N PRO A 405 -7.511 1.794 -3.152 1.00 0.00 N ATOM 207 CA PRO A 405 -8.960 1.967 -2.996 1.00 0.00 C ATOM 208 C PRO A 405 -9.489 1.315 -1.722 1.00 0.00 C ATOM 209 O PRO A 405 -10.618 1.572 -1.305 1.00 0.00 O ATOM 210 CB PRO A 405 -9.540 1.272 -4.232 1.00 0.00 C ATOM 211 CG PRO A 405 -8.490 0.306 -4.657 1.00 0.00 C ATOM 212 CD PRO A 405 -7.177 0.948 -4.311 1.00 0.00 C ATOM 0 HA PRO A 405 -9.236 3.018 -2.914 1.00 0.00 H new ATOM 0 HB2 PRO A 405 -10.474 0.762 -3.996 1.00 0.00 H new ATOM 0 HB3 PRO A 405 -9.759 1.990 -5.022 1.00 0.00 H new ATOM 0 HG2 PRO A 405 -8.606 -0.648 -4.143 1.00 0.00 H new ATOM 0 HG3 PRO A 405 -8.556 0.102 -5.726 1.00 0.00 H new ATOM 0 HD2 PRO A 405 -6.419 0.205 -4.062 1.00 0.00 H new ATOM 0 HD3 PRO A 405 -6.786 1.537 -5.140 1.00 0.00 H new ATOM 220 N ASP A 406 -8.666 0.472 -1.105 1.00 0.00 N ATOM 221 CA ASP A 406 -9.049 -0.215 0.121 1.00 0.00 C ATOM 222 C ASP A 406 -7.814 -0.544 0.950 1.00 0.00 C ATOM 223 O ASP A 406 -6.706 -0.123 0.621 1.00 0.00 O ATOM 224 CB ASP A 406 -9.824 -1.494 -0.203 1.00 0.00 C ATOM 225 CG ASP A 406 -11.323 -1.307 -0.086 1.00 0.00 C ATOM 226 OD1 ASP A 406 -11.771 -0.720 0.920 1.00 0.00 O ATOM 227 OD2 ASP A 406 -12.050 -1.749 -1.002 1.00 0.00 O ATOM 0 H ASP A 406 -7.727 0.249 -1.436 1.00 0.00 H new ATOM 0 HA ASP A 406 -9.694 0.445 0.700 1.00 0.00 H new ATOM 0 HB2 ASP A 406 -9.579 -1.818 -1.215 1.00 0.00 H new ATOM 0 HB3 ASP A 406 -9.506 -2.289 0.472 1.00 0.00 H new ATOM 232 N MET A 407 -8.008 -1.297 2.026 1.00 0.00 N ATOM 233 CA MET A 407 -6.900 -1.675 2.892 1.00 0.00 C ATOM 234 C MET A 407 -6.248 -2.967 2.410 1.00 0.00 C ATOM 235 O MET A 407 -5.051 -3.177 2.598 1.00 0.00 O ATOM 236 CB MET A 407 -7.382 -1.836 4.335 1.00 0.00 C ATOM 237 CG MET A 407 -6.452 -1.206 5.360 1.00 0.00 C ATOM 238 SD MET A 407 -7.341 -0.383 6.694 1.00 0.00 S ATOM 239 CE MET A 407 -6.652 -1.214 8.123 1.00 0.00 C ATOM 0 H MET A 407 -8.917 -1.656 2.318 1.00 0.00 H new ATOM 0 HA MET A 407 -6.155 -0.880 2.855 1.00 0.00 H new ATOM 0 HB2 MET A 407 -8.371 -1.389 4.431 1.00 0.00 H new ATOM 0 HB3 MET A 407 -7.489 -2.898 4.557 1.00 0.00 H new ATOM 0 HG2 MET A 407 -5.806 -1.977 5.781 1.00 0.00 H new ATOM 0 HG3 MET A 407 -5.804 -0.485 4.862 1.00 0.00 H new ATOM 0 HE1 MET A 407 -7.104 -0.813 9.030 1.00 0.00 H new ATOM 0 HE2 MET A 407 -6.857 -2.282 8.057 1.00 0.00 H new ATOM 0 HE3 MET A 407 -5.574 -1.053 8.153 1.00 0.00 H new ATOM 249 N ASP A 408 -7.043 -3.830 1.783 1.00 0.00 N ATOM 250 CA ASP A 408 -6.539 -5.097 1.272 1.00 0.00 C ATOM 251 C ASP A 408 -5.496 -4.865 0.184 1.00 0.00 C ATOM 252 O ASP A 408 -4.365 -5.339 0.283 1.00 0.00 O ATOM 253 CB ASP A 408 -7.687 -5.947 0.725 1.00 0.00 C ATOM 254 CG ASP A 408 -8.213 -6.936 1.747 1.00 0.00 C ATOM 255 OD1 ASP A 408 -7.413 -7.408 2.583 1.00 0.00 O ATOM 256 OD2 ASP A 408 -9.424 -7.239 1.712 1.00 0.00 O ATOM 0 H ASP A 408 -8.037 -3.673 1.618 1.00 0.00 H new ATOM 0 HA ASP A 408 -6.067 -5.631 2.096 1.00 0.00 H new ATOM 0 HB2 ASP A 408 -8.499 -5.294 0.405 1.00 0.00 H new ATOM 0 HB3 ASP A 408 -7.346 -6.488 -0.158 1.00 0.00 H new ATOM 261 N THR A 409 -5.881 -4.124 -0.851 1.00 0.00 N ATOM 262 CA THR A 409 -4.975 -3.824 -1.953 1.00 0.00 C ATOM 263 C THR A 409 -3.752 -3.066 -1.449 1.00 0.00 C ATOM 264 O THR A 409 -2.638 -3.274 -1.928 1.00 0.00 O ATOM 265 CB THR A 409 -5.694 -3.003 -3.024 1.00 0.00 C ATOM 266 OG1 THR A 409 -6.883 -3.652 -3.439 1.00 0.00 O ATOM 267 CG2 THR A 409 -4.851 -2.759 -4.257 1.00 0.00 C ATOM 0 H THR A 409 -6.813 -3.721 -0.949 1.00 0.00 H new ATOM 0 HA THR A 409 -4.646 -4.766 -2.392 1.00 0.00 H new ATOM 0 HB THR A 409 -5.910 -2.043 -2.555 1.00 0.00 H new ATOM 0 HG1 THR A 409 -7.330 -3.111 -4.123 1.00 0.00 H new ATOM 0 HG21 THR A 409 -5.421 -2.171 -4.977 1.00 0.00 H new ATOM 0 HG22 THR A 409 -3.948 -2.216 -3.979 1.00 0.00 H new ATOM 0 HG23 THR A 409 -4.577 -3.714 -4.705 1.00 0.00 H new ATOM 275 N LEU A 410 -3.972 -2.190 -0.475 1.00 0.00 N ATOM 276 CA LEU A 410 -2.891 -1.403 0.104 1.00 0.00 C ATOM 277 C LEU A 410 -1.930 -2.300 0.878 1.00 0.00 C ATOM 278 O LEU A 410 -0.712 -2.144 0.793 1.00 0.00 O ATOM 279 CB LEU A 410 -3.459 -0.316 1.023 1.00 0.00 C ATOM 280 CG LEU A 410 -2.425 0.448 1.857 1.00 0.00 C ATOM 281 CD1 LEU A 410 -2.037 1.746 1.165 1.00 0.00 C ATOM 282 CD2 LEU A 410 -2.966 0.726 3.251 1.00 0.00 C ATOM 0 H LEU A 410 -4.890 -2.007 -0.070 1.00 0.00 H new ATOM 0 HA LEU A 410 -2.340 -0.925 -0.706 1.00 0.00 H new ATOM 0 HB2 LEU A 410 -4.009 0.400 0.413 1.00 0.00 H new ATOM 0 HB3 LEU A 410 -4.178 -0.776 1.700 1.00 0.00 H new ATOM 0 HG LEU A 410 -1.533 -0.171 1.952 1.00 0.00 H new ATOM 0 HD11 LEU A 410 -1.302 2.276 1.771 1.00 0.00 H new ATOM 0 HD12 LEU A 410 -1.609 1.523 0.188 1.00 0.00 H new ATOM 0 HD13 LEU A 410 -2.922 2.370 1.040 1.00 0.00 H new ATOM 0 HD21 LEU A 410 -2.219 1.269 3.830 1.00 0.00 H new ATOM 0 HD22 LEU A 410 -3.873 1.325 3.176 1.00 0.00 H new ATOM 0 HD23 LEU A 410 -3.194 -0.217 3.748 1.00 0.00 H new ATOM 294 N GLN A 411 -2.486 -3.243 1.634 1.00 0.00 N ATOM 295 CA GLN A 411 -1.676 -4.165 2.422 1.00 0.00 C ATOM 296 C GLN A 411 -0.877 -5.093 1.515 1.00 0.00 C ATOM 297 O GLN A 411 0.219 -5.526 1.866 1.00 0.00 O ATOM 298 CB GLN A 411 -2.560 -4.982 3.365 1.00 0.00 C ATOM 299 CG GLN A 411 -1.781 -5.957 4.235 1.00 0.00 C ATOM 300 CD GLN A 411 -1.789 -5.568 5.701 1.00 0.00 C ATOM 301 OE1 GLN A 411 -2.101 -4.429 6.051 1.00 0.00 O ATOM 302 NE2 GLN A 411 -1.444 -6.514 6.566 1.00 0.00 N ATOM 0 H GLN A 411 -3.492 -3.388 1.717 1.00 0.00 H new ATOM 0 HA GLN A 411 -0.977 -3.578 3.018 1.00 0.00 H new ATOM 0 HB2 GLN A 411 -3.119 -4.301 4.007 1.00 0.00 H new ATOM 0 HB3 GLN A 411 -3.290 -5.537 2.776 1.00 0.00 H new ATOM 0 HG2 GLN A 411 -2.206 -6.955 4.126 1.00 0.00 H new ATOM 0 HG3 GLN A 411 -0.751 -6.009 3.883 1.00 0.00 H new ATOM 0 HE21 GLN A 411 -1.193 -7.444 6.231 1.00 0.00 H new ATOM 0 HE22 GLN A 411 -1.430 -6.311 7.565 1.00 0.00 H new ATOM 311 N ILE A 412 -1.428 -5.391 0.345 1.00 0.00 N ATOM 312 CA ILE A 412 -0.753 -6.256 -0.608 1.00 0.00 C ATOM 313 C ILE A 412 0.351 -5.488 -1.325 1.00 0.00 C ATOM 314 O ILE A 412 1.400 -6.040 -1.656 1.00 0.00 O ATOM 315 CB ILE A 412 -1.735 -6.834 -1.648 1.00 0.00 C ATOM 316 CG1 ILE A 412 -2.873 -7.579 -0.946 1.00 0.00 C ATOM 317 CG2 ILE A 412 -1.009 -7.760 -2.613 1.00 0.00 C ATOM 318 CD1 ILE A 412 -4.172 -7.568 -1.721 1.00 0.00 C ATOM 0 H ILE A 412 -2.337 -5.047 0.036 1.00 0.00 H new ATOM 0 HA ILE A 412 -0.322 -7.086 -0.048 1.00 0.00 H new ATOM 0 HB ILE A 412 -2.159 -6.008 -2.219 1.00 0.00 H new ATOM 0 HG12 ILE A 412 -2.570 -8.612 -0.776 1.00 0.00 H new ATOM 0 HG13 ILE A 412 -3.040 -7.131 0.033 1.00 0.00 H new ATOM 0 HG21 ILE A 412 -1.718 -8.158 -3.339 1.00 0.00 H new ATOM 0 HG22 ILE A 412 -0.230 -7.204 -3.134 1.00 0.00 H new ATOM 0 HG23 ILE A 412 -0.558 -8.583 -2.058 1.00 0.00 H new ATOM 0 HD11 ILE A 412 -4.933 -8.114 -1.164 1.00 0.00 H new ATOM 0 HD12 ILE A 412 -4.499 -6.539 -1.868 1.00 0.00 H new ATOM 0 HD13 ILE A 412 -4.021 -8.043 -2.690 1.00 0.00 H new ATOM 330 N HIS A 413 0.102 -4.204 -1.554 1.00 0.00 N ATOM 331 CA HIS A 413 1.064 -3.340 -2.223 1.00 0.00 C ATOM 332 C HIS A 413 2.305 -3.128 -1.357 1.00 0.00 C ATOM 333 O HIS A 413 3.429 -3.143 -1.856 1.00 0.00 O ATOM 334 CB HIS A 413 0.416 -1.992 -2.554 1.00 0.00 C ATOM 335 CG HIS A 413 1.375 -0.967 -3.078 1.00 0.00 C ATOM 336 ND1 HIS A 413 1.732 -0.853 -4.404 1.00 0.00 N ATOM 337 CD2 HIS A 413 2.055 0.008 -2.423 1.00 0.00 C ATOM 338 CE1 HIS A 413 2.597 0.164 -4.510 1.00 0.00 C ATOM 339 NE2 HIS A 413 2.826 0.721 -3.336 1.00 0.00 N ATOM 0 H HIS A 413 -0.764 -3.737 -1.284 1.00 0.00 H new ATOM 0 HA HIS A 413 1.374 -3.826 -3.148 1.00 0.00 H new ATOM 0 HB2 HIS A 413 -0.370 -2.150 -3.292 1.00 0.00 H new ATOM 0 HB3 HIS A 413 -0.063 -1.601 -1.657 1.00 0.00 H new ATOM 0 HD2 HIS A 413 2.006 0.200 -1.361 1.00 0.00 H new ATOM 0 HE1 HIS A 413 3.049 0.486 -5.437 1.00 0.00 H new ATOM 0 HE2 HIS A 413 3.441 1.511 -3.139 1.00 0.00 H new ATOM 347 N VAL A 414 2.094 -2.918 -0.060 1.00 0.00 N ATOM 348 CA VAL A 414 3.201 -2.687 0.865 1.00 0.00 C ATOM 349 C VAL A 414 3.985 -3.962 1.155 1.00 0.00 C ATOM 350 O VAL A 414 5.206 -3.927 1.301 1.00 0.00 O ATOM 351 CB VAL A 414 2.717 -2.092 2.204 1.00 0.00 C ATOM 352 CG1 VAL A 414 2.504 -0.591 2.076 1.00 0.00 C ATOM 353 CG2 VAL A 414 1.448 -2.782 2.683 1.00 0.00 C ATOM 0 H VAL A 414 1.171 -2.903 0.373 1.00 0.00 H new ATOM 0 HA VAL A 414 3.855 -1.972 0.366 1.00 0.00 H new ATOM 0 HB VAL A 414 3.491 -2.265 2.951 1.00 0.00 H new ATOM 0 HG11 VAL A 414 2.163 -0.189 3.030 1.00 0.00 H new ATOM 0 HG12 VAL A 414 3.443 -0.113 1.796 1.00 0.00 H new ATOM 0 HG13 VAL A 414 1.754 -0.394 1.310 1.00 0.00 H new ATOM 0 HG21 VAL A 414 1.130 -2.343 3.628 1.00 0.00 H new ATOM 0 HG22 VAL A 414 0.661 -2.653 1.940 1.00 0.00 H new ATOM 0 HG23 VAL A 414 1.643 -3.845 2.824 1.00 0.00 H new ATOM 363 N MET A 415 3.282 -5.083 1.249 1.00 0.00 N ATOM 364 CA MET A 415 3.924 -6.363 1.540 1.00 0.00 C ATOM 365 C MET A 415 5.066 -6.655 0.566 1.00 0.00 C ATOM 366 O MET A 415 5.989 -7.400 0.890 1.00 0.00 O ATOM 367 CB MET A 415 2.896 -7.500 1.510 1.00 0.00 C ATOM 368 CG MET A 415 2.458 -7.913 0.111 1.00 0.00 C ATOM 369 SD MET A 415 2.451 -9.702 -0.117 1.00 0.00 S ATOM 370 CE MET A 415 4.110 -10.119 0.411 1.00 0.00 C ATOM 0 H MET A 415 2.270 -5.135 1.129 1.00 0.00 H new ATOM 0 HA MET A 415 4.349 -6.297 2.542 1.00 0.00 H new ATOM 0 HB2 MET A 415 3.317 -8.368 2.017 1.00 0.00 H new ATOM 0 HB3 MET A 415 2.017 -7.194 2.078 1.00 0.00 H new ATOM 0 HG2 MET A 415 1.459 -7.522 -0.083 1.00 0.00 H new ATOM 0 HG3 MET A 415 3.125 -7.460 -0.623 1.00 0.00 H new ATOM 0 HE1 MET A 415 4.379 -11.102 0.024 1.00 0.00 H new ATOM 0 HE2 MET A 415 4.811 -9.375 0.031 1.00 0.00 H new ATOM 0 HE3 MET A 415 4.152 -10.134 1.500 1.00 0.00 H new ATOM 380 N GLU A 416 4.996 -6.072 -0.628 1.00 0.00 N ATOM 381 CA GLU A 416 6.029 -6.289 -1.637 1.00 0.00 C ATOM 382 C GLU A 416 6.739 -4.989 -2.007 1.00 0.00 C ATOM 383 O GLU A 416 7.900 -5.006 -2.414 1.00 0.00 O ATOM 384 CB GLU A 416 5.421 -6.923 -2.889 1.00 0.00 C ATOM 385 CG GLU A 416 5.094 -8.399 -2.725 1.00 0.00 C ATOM 386 CD GLU A 416 4.744 -9.068 -4.039 1.00 0.00 C ATOM 387 OE1 GLU A 416 3.764 -8.636 -4.684 1.00 0.00 O ATOM 388 OE2 GLU A 416 5.448 -10.025 -4.425 1.00 0.00 O ATOM 0 H GLU A 416 4.241 -5.451 -0.919 1.00 0.00 H new ATOM 0 HA GLU A 416 6.769 -6.966 -1.209 1.00 0.00 H new ATOM 0 HB2 GLU A 416 4.511 -6.385 -3.153 1.00 0.00 H new ATOM 0 HB3 GLU A 416 6.115 -6.803 -3.721 1.00 0.00 H new ATOM 0 HG2 GLU A 416 5.947 -8.909 -2.278 1.00 0.00 H new ATOM 0 HG3 GLU A 416 4.259 -8.508 -2.033 1.00 0.00 H new ATOM 395 N CYS A 417 6.045 -3.864 -1.864 1.00 0.00 N ATOM 396 CA CYS A 417 6.633 -2.568 -2.187 1.00 0.00 C ATOM 397 C CYS A 417 7.887 -2.321 -1.356 1.00 0.00 C ATOM 398 O CYS A 417 8.777 -1.575 -1.764 1.00 0.00 O ATOM 399 CB CYS A 417 5.626 -1.440 -1.952 1.00 0.00 C ATOM 400 SG CYS A 417 6.284 0.212 -2.285 1.00 0.00 S ATOM 0 H CYS A 417 5.082 -3.823 -1.529 1.00 0.00 H new ATOM 0 HA CYS A 417 6.906 -2.581 -3.242 1.00 0.00 H new ATOM 0 HB2 CYS A 417 4.754 -1.607 -2.584 1.00 0.00 H new ATOM 0 HB3 CYS A 417 5.283 -1.482 -0.918 1.00 0.00 H new ATOM 0 HG CYS A 417 7.582 0.185 -2.212 1.00 0.00 H new