USER MOD reduce.3.24.130724 H: found=0, std=0, add=171, rem=0, adj=8 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 -140:sc= -3.33 USER MOD Set 1.2: A 400 CYS SG : rot -92:sc= 1.01 USER MOD Set 1.3: A 413 HIS : no HD1:sc= 0.831 K(o=-1.3,f=-8.5!) USER MOD Set 1.4: A 417 CYS SG : rot -35:sc= 0.237 USER MOD Single : A 396 CYS SG : rot -3:sc= 0.264 USER MOD Single : A 399 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 401 GLN : amide:sc= 0 X(o=0,f=0) 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 -150:sc= -0.0808 (180deg=-0.627) USER MOD Single : A 409 THR OG1 : rot -150:sc= 0.00485 USER MOD Single : A 411 GLN : amide:sc= -0.155 K(o=-0.15,f=-1.2) USER MOD Single : A 415 MET CE :methyl 164:sc= -2.08 (180deg=-3.32!) USER MOD ----------------------------------------------------------------- ATOM 54 N PHE A 395 -4.972 4.930 4.039 1.00 0.00 N ATOM 55 CA PHE A 395 -4.715 4.023 2.927 1.00 0.00 C ATOM 56 C PHE A 395 -3.514 4.493 2.110 1.00 0.00 C ATOM 57 O PHE A 395 -3.515 4.408 0.882 1.00 0.00 O ATOM 58 CB PHE A 395 -5.949 3.922 2.028 1.00 0.00 C ATOM 59 CG PHE A 395 -7.176 3.436 2.745 1.00 0.00 C ATOM 60 CD1 PHE A 395 -7.830 4.250 3.656 1.00 0.00 C ATOM 61 CD2 PHE A 395 -7.678 2.166 2.506 1.00 0.00 C ATOM 62 CE1 PHE A 395 -8.960 3.806 4.316 1.00 0.00 C ATOM 63 CE2 PHE A 395 -8.806 1.717 3.163 1.00 0.00 C ATOM 64 CZ PHE A 395 -9.449 2.539 4.070 1.00 0.00 C ATOM 0 HA PHE A 395 -4.491 3.038 3.337 1.00 0.00 H new ATOM 0 HB2 PHE A 395 -6.155 4.901 1.596 1.00 0.00 H new ATOM 0 HB3 PHE A 395 -5.731 3.248 1.200 1.00 0.00 H new ATOM 0 HD1 PHE A 395 -7.452 5.243 3.852 1.00 0.00 H new ATOM 0 HD2 PHE A 395 -7.181 1.520 1.797 1.00 0.00 H new ATOM 0 HE1 PHE A 395 -9.460 4.450 5.024 1.00 0.00 H new ATOM 0 HE2 PHE A 395 -9.186 0.725 2.969 1.00 0.00 H new ATOM 0 HZ PHE A 395 -10.332 2.190 4.585 1.00 0.00 H new ATOM 74 N CYS A 396 -2.494 4.994 2.800 1.00 0.00 N ATOM 75 CA CYS A 396 -1.289 5.480 2.135 1.00 0.00 C ATOM 76 C CYS A 396 -0.095 4.576 2.428 1.00 0.00 C ATOM 77 O CYS A 396 0.096 4.128 3.559 1.00 0.00 O ATOM 78 CB CYS A 396 -0.980 6.911 2.581 1.00 0.00 C ATOM 79 SG CYS A 396 -0.306 7.961 1.273 1.00 0.00 S ATOM 0 H CYS A 396 -2.477 5.074 3.817 1.00 0.00 H new ATOM 0 HA CYS A 396 -1.471 5.469 1.060 1.00 0.00 H new ATOM 0 HB2 CYS A 396 -1.893 7.366 2.964 1.00 0.00 H new ATOM 0 HB3 CYS A 396 -0.270 6.878 3.408 1.00 0.00 H new ATOM 0 HG CYS A 396 -0.155 7.260 0.189 1.00 0.00 H new ATOM 85 N CYS A 397 0.706 4.316 1.399 1.00 0.00 N ATOM 86 CA CYS A 397 1.886 3.470 1.539 1.00 0.00 C ATOM 87 C CYS A 397 3.059 4.276 2.103 1.00 0.00 C ATOM 88 O CYS A 397 3.408 5.326 1.565 1.00 0.00 O ATOM 89 CB CYS A 397 2.260 2.870 0.179 1.00 0.00 C ATOM 90 SG CYS A 397 3.662 1.732 0.225 1.00 0.00 S ATOM 0 H CYS A 397 0.559 4.680 0.458 1.00 0.00 H new ATOM 0 HA CYS A 397 1.658 2.662 2.234 1.00 0.00 H new ATOM 0 HB2 CYS A 397 1.394 2.344 -0.223 1.00 0.00 H new ATOM 0 HB3 CYS A 397 2.489 3.681 -0.512 1.00 0.00 H new ATOM 0 HG CYS A 397 4.413 1.927 -0.818 1.00 0.00 H new ATOM 95 N PRO A 398 3.681 3.806 3.204 1.00 0.00 N ATOM 96 CA PRO A 398 4.808 4.505 3.834 1.00 0.00 C ATOM 97 C PRO A 398 6.106 4.392 3.034 1.00 0.00 C ATOM 98 O PRO A 398 7.137 4.930 3.436 1.00 0.00 O ATOM 99 CB PRO A 398 4.966 3.804 5.195 1.00 0.00 C ATOM 100 CG PRO A 398 3.786 2.895 5.328 1.00 0.00 C ATOM 101 CD PRO A 398 3.341 2.578 3.932 1.00 0.00 C ATOM 0 HA PRO A 398 4.612 5.575 3.906 1.00 0.00 H new ATOM 0 HB2 PRO A 398 5.899 3.242 5.239 1.00 0.00 H new ATOM 0 HB3 PRO A 398 4.993 4.530 6.007 1.00 0.00 H new ATOM 0 HG2 PRO A 398 4.054 1.986 5.867 1.00 0.00 H new ATOM 0 HG3 PRO A 398 2.986 3.376 5.892 1.00 0.00 H new ATOM 0 HD2 PRO A 398 3.861 1.709 3.528 1.00 0.00 H new ATOM 0 HD3 PRO A 398 2.274 2.361 3.886 1.00 0.00 H new ATOM 109 N LYS A 399 6.055 3.685 1.909 1.00 0.00 N ATOM 110 CA LYS A 399 7.235 3.502 1.072 1.00 0.00 C ATOM 111 C LYS A 399 7.254 4.491 -0.091 1.00 0.00 C ATOM 112 O LYS A 399 8.290 5.084 -0.393 1.00 0.00 O ATOM 113 CB LYS A 399 7.285 2.067 0.541 1.00 0.00 C ATOM 114 CG LYS A 399 8.250 1.173 1.303 1.00 0.00 C ATOM 115 CD LYS A 399 7.891 1.097 2.780 1.00 0.00 C ATOM 116 CE LYS A 399 9.121 1.243 3.661 1.00 0.00 C ATOM 117 NZ LYS A 399 8.779 1.789 5.004 1.00 0.00 N ATOM 0 H LYS A 399 5.212 3.231 1.557 1.00 0.00 H new ATOM 0 HA LYS A 399 8.115 3.691 1.687 1.00 0.00 H new ATOM 0 HB2 LYS A 399 6.286 1.635 0.590 1.00 0.00 H new ATOM 0 HB3 LYS A 399 7.573 2.087 -0.510 1.00 0.00 H new ATOM 0 HG2 LYS A 399 8.237 0.172 0.872 1.00 0.00 H new ATOM 0 HG3 LYS A 399 9.265 1.555 1.193 1.00 0.00 H new ATOM 0 HD2 LYS A 399 7.174 1.881 3.022 1.00 0.00 H new ATOM 0 HD3 LYS A 399 7.404 0.144 2.988 1.00 0.00 H new ATOM 0 HE2 LYS A 399 9.603 0.272 3.776 1.00 0.00 H new ATOM 0 HE3 LYS A 399 9.841 1.901 3.174 1.00 0.00 H new ATOM 0 HZ1 LYS A 399 9.644 1.874 5.575 1.00 0.00 H new ATOM 0 HZ2 LYS A 399 8.342 2.727 4.897 1.00 0.00 H new ATOM 0 HZ3 LYS A 399 8.112 1.148 5.480 1.00 0.00 H new ATOM 131 N CYS A 400 6.110 4.660 -0.748 1.00 0.00 N ATOM 132 CA CYS A 400 6.013 5.573 -1.883 1.00 0.00 C ATOM 133 C CYS A 400 4.776 6.465 -1.789 1.00 0.00 C ATOM 134 O CYS A 400 4.401 7.119 -2.762 1.00 0.00 O ATOM 135 CB CYS A 400 5.982 4.783 -3.191 1.00 0.00 C ATOM 136 SG CYS A 400 4.828 3.389 -3.181 1.00 0.00 S ATOM 0 H CYS A 400 5.241 4.179 -0.516 1.00 0.00 H new ATOM 0 HA CYS A 400 6.893 6.216 -1.864 1.00 0.00 H new ATOM 0 HB2 CYS A 400 5.714 5.457 -4.005 1.00 0.00 H new ATOM 0 HB3 CYS A 400 6.984 4.410 -3.402 1.00 0.00 H new ATOM 0 HG CYS A 400 5.451 2.313 -2.801 1.00 0.00 H new ATOM 141 N GLN A 401 4.144 6.490 -0.618 1.00 0.00 N ATOM 142 CA GLN A 401 2.951 7.306 -0.413 1.00 0.00 C ATOM 143 C GLN A 401 1.808 6.855 -1.321 1.00 0.00 C ATOM 144 O GLN A 401 0.837 7.587 -1.517 1.00 0.00 O ATOM 145 CB GLN A 401 3.267 8.782 -0.665 1.00 0.00 C ATOM 146 CG GLN A 401 3.708 9.532 0.582 1.00 0.00 C ATOM 147 CD GLN A 401 5.167 9.944 0.530 1.00 0.00 C ATOM 148 OE1 GLN A 401 5.486 11.124 0.394 1.00 0.00 O ATOM 149 NE2 GLN A 401 6.062 8.968 0.638 1.00 0.00 N ATOM 0 H GLN A 401 4.437 5.956 0.200 1.00 0.00 H new ATOM 0 HA GLN A 401 2.634 7.179 0.622 1.00 0.00 H new ATOM 0 HB2 GLN A 401 4.052 8.853 -1.418 1.00 0.00 H new ATOM 0 HB3 GLN A 401 2.383 9.269 -1.078 1.00 0.00 H new ATOM 0 HG2 GLN A 401 3.088 10.420 0.706 1.00 0.00 H new ATOM 0 HG3 GLN A 401 3.543 8.903 1.457 1.00 0.00 H new ATOM 0 HE21 GLN A 401 5.753 8.002 0.749 1.00 0.00 H new ATOM 0 HE22 GLN A 401 7.058 9.184 0.609 1.00 0.00 H new ATOM 158 N TYR A 402 1.926 5.650 -1.872 1.00 0.00 N ATOM 159 CA TYR A 402 0.900 5.107 -2.755 1.00 0.00 C ATOM 160 C TYR A 402 -0.448 5.039 -2.039 1.00 0.00 C ATOM 161 O TYR A 402 -0.511 4.803 -0.834 1.00 0.00 O ATOM 162 CB TYR A 402 1.310 3.713 -3.244 1.00 0.00 C ATOM 163 CG TYR A 402 0.210 2.966 -3.965 1.00 0.00 C ATOM 164 CD1 TYR A 402 -0.095 3.247 -5.291 1.00 0.00 C ATOM 165 CD2 TYR A 402 -0.524 1.981 -3.318 1.00 0.00 C ATOM 166 CE1 TYR A 402 -1.100 2.565 -5.951 1.00 0.00 C ATOM 167 CE2 TYR A 402 -1.530 1.295 -3.970 1.00 0.00 C ATOM 168 CZ TYR A 402 -1.814 1.591 -5.287 1.00 0.00 C ATOM 169 OH TYR A 402 -2.815 0.911 -5.941 1.00 0.00 O ATOM 0 H TYR A 402 2.723 5.031 -1.722 1.00 0.00 H new ATOM 0 HA TYR A 402 0.799 5.769 -3.615 1.00 0.00 H new ATOM 0 HB2 TYR A 402 2.167 3.811 -3.911 1.00 0.00 H new ATOM 0 HB3 TYR A 402 1.637 3.121 -2.389 1.00 0.00 H new ATOM 0 HD1 TYR A 402 0.462 4.010 -5.814 1.00 0.00 H new ATOM 0 HD2 TYR A 402 -0.304 1.747 -2.287 1.00 0.00 H new ATOM 0 HE1 TYR A 402 -1.325 2.794 -6.982 1.00 0.00 H new ATOM 0 HE2 TYR A 402 -2.091 0.531 -3.452 1.00 0.00 H new ATOM 0 HH TYR A 402 -3.219 0.258 -5.332 1.00 0.00 H new ATOM 179 N GLN A 403 -1.523 5.248 -2.793 1.00 0.00 N ATOM 180 CA GLN A 403 -2.869 5.210 -2.232 1.00 0.00 C ATOM 181 C GLN A 403 -3.672 4.054 -2.821 1.00 0.00 C ATOM 182 O GLN A 403 -4.044 4.078 -3.994 1.00 0.00 O ATOM 183 CB GLN A 403 -3.590 6.535 -2.497 1.00 0.00 C ATOM 184 CG GLN A 403 -4.440 7.009 -1.328 1.00 0.00 C ATOM 185 CD GLN A 403 -5.909 7.132 -1.687 1.00 0.00 C ATOM 186 OE1 GLN A 403 -6.326 8.104 -2.316 1.00 0.00 O ATOM 187 NE2 GLN A 403 -6.701 6.145 -1.286 1.00 0.00 N ATOM 0 H GLN A 403 -1.488 5.445 -3.793 1.00 0.00 H new ATOM 0 HA GLN A 403 -2.784 5.058 -1.156 1.00 0.00 H new ATOM 0 HB2 GLN A 403 -2.851 7.301 -2.732 1.00 0.00 H new ATOM 0 HB3 GLN A 403 -4.225 6.424 -3.376 1.00 0.00 H new ATOM 0 HG2 GLN A 403 -4.330 6.312 -0.497 1.00 0.00 H new ATOM 0 HG3 GLN A 403 -4.072 7.975 -0.984 1.00 0.00 H new ATOM 0 HE21 GLN A 403 -6.312 5.358 -0.767 1.00 0.00 H new ATOM 0 HE22 GLN A 403 -7.698 6.174 -1.497 1.00 0.00 H new ATOM 196 N ALA A 404 -3.936 3.044 -1.998 1.00 0.00 N ATOM 197 CA ALA A 404 -4.696 1.880 -2.439 1.00 0.00 C ATOM 198 C ALA A 404 -6.199 2.137 -2.349 1.00 0.00 C ATOM 199 O ALA A 404 -6.660 2.877 -1.480 1.00 0.00 O ATOM 200 CB ALA A 404 -4.319 0.660 -1.616 1.00 0.00 C ATOM 0 H ALA A 404 -3.635 3.008 -1.024 1.00 0.00 H new ATOM 0 HA ALA A 404 -4.448 1.691 -3.483 1.00 0.00 H new ATOM 0 HB1 ALA A 404 -4.894 -0.201 -1.957 1.00 0.00 H new ATOM 0 HB2 ALA A 404 -3.255 0.455 -1.735 1.00 0.00 H new ATOM 0 HB3 ALA A 404 -4.537 0.849 -0.565 1.00 0.00 H new ATOM 206 N PRO A 405 -6.986 1.523 -3.250 1.00 0.00 N ATOM 207 CA PRO A 405 -8.444 1.685 -3.266 1.00 0.00 C ATOM 208 C PRO A 405 -9.110 1.086 -2.030 1.00 0.00 C ATOM 209 O PRO A 405 -10.285 1.338 -1.764 1.00 0.00 O ATOM 210 CB PRO A 405 -8.878 0.928 -4.524 1.00 0.00 C ATOM 211 CG PRO A 405 -7.781 -0.047 -4.782 1.00 0.00 C ATOM 212 CD PRO A 405 -6.518 0.621 -4.318 1.00 0.00 C ATOM 0 HA PRO A 405 -8.733 2.736 -3.265 1.00 0.00 H new ATOM 0 HB2 PRO A 405 -9.830 0.420 -4.371 1.00 0.00 H new ATOM 0 HB3 PRO A 405 -9.011 1.606 -5.367 1.00 0.00 H new ATOM 0 HG2 PRO A 405 -7.951 -0.978 -4.242 1.00 0.00 H new ATOM 0 HG3 PRO A 405 -7.723 -0.299 -5.841 1.00 0.00 H new ATOM 0 HD2 PRO A 405 -5.793 -0.103 -3.945 1.00 0.00 H new ATOM 0 HD3 PRO A 405 -6.033 1.170 -5.125 1.00 0.00 H new ATOM 220 N ASP A 406 -8.352 0.294 -1.278 1.00 0.00 N ATOM 221 CA ASP A 406 -8.865 -0.338 -0.072 1.00 0.00 C ATOM 222 C ASP A 406 -7.714 -0.717 0.849 1.00 0.00 C ATOM 223 O ASP A 406 -6.549 -0.646 0.459 1.00 0.00 O ATOM 224 CB ASP A 406 -9.686 -1.580 -0.427 1.00 0.00 C ATOM 225 CG ASP A 406 -10.905 -1.739 0.460 1.00 0.00 C ATOM 226 OD1 ASP A 406 -11.511 -0.711 0.827 1.00 0.00 O ATOM 227 OD2 ASP A 406 -11.253 -2.893 0.788 1.00 0.00 O ATOM 0 H ASP A 406 -7.377 0.075 -1.485 1.00 0.00 H new ATOM 0 HA ASP A 406 -9.513 0.371 0.444 1.00 0.00 H new ATOM 0 HB2 ASP A 406 -10.003 -1.517 -1.468 1.00 0.00 H new ATOM 0 HB3 ASP A 406 -9.057 -2.466 -0.338 1.00 0.00 H new ATOM 232 N MET A 407 -8.040 -1.117 2.070 1.00 0.00 N ATOM 233 CA MET A 407 -7.018 -1.501 3.033 1.00 0.00 C ATOM 234 C MET A 407 -6.347 -2.806 2.621 1.00 0.00 C ATOM 235 O MET A 407 -5.169 -3.024 2.901 1.00 0.00 O ATOM 236 CB MET A 407 -7.623 -1.637 4.430 1.00 0.00 C ATOM 237 CG MET A 407 -8.855 -2.528 4.474 1.00 0.00 C ATOM 238 SD MET A 407 -8.841 -3.669 5.871 1.00 0.00 S ATOM 239 CE MET A 407 -7.543 -4.798 5.372 1.00 0.00 C ATOM 0 H MET A 407 -8.997 -1.184 2.416 1.00 0.00 H new ATOM 0 HA MET A 407 -6.261 -0.717 3.053 1.00 0.00 H new ATOM 0 HB2 MET A 407 -6.869 -2.040 5.106 1.00 0.00 H new ATOM 0 HB3 MET A 407 -7.887 -0.647 4.801 1.00 0.00 H new ATOM 0 HG2 MET A 407 -9.747 -1.904 4.529 1.00 0.00 H new ATOM 0 HG3 MET A 407 -8.920 -3.097 3.546 1.00 0.00 H new ATOM 0 HE1 MET A 407 -7.744 -5.788 5.783 1.00 0.00 H new ATOM 0 HE2 MET A 407 -7.510 -4.856 4.284 1.00 0.00 H new ATOM 0 HE3 MET A 407 -6.584 -4.438 5.745 1.00 0.00 H new ATOM 249 N ASP A 408 -7.103 -3.670 1.953 1.00 0.00 N ATOM 250 CA ASP A 408 -6.577 -4.952 1.500 1.00 0.00 C ATOM 251 C ASP A 408 -5.552 -4.753 0.390 1.00 0.00 C ATOM 252 O ASP A 408 -4.429 -5.247 0.474 1.00 0.00 O ATOM 253 CB ASP A 408 -7.713 -5.851 1.009 1.00 0.00 C ATOM 254 CG ASP A 408 -8.634 -6.286 2.133 1.00 0.00 C ATOM 255 OD1 ASP A 408 -8.278 -7.238 2.857 1.00 0.00 O ATOM 256 OD2 ASP A 408 -9.712 -5.673 2.288 1.00 0.00 O ATOM 0 H ASP A 408 -8.081 -3.506 1.713 1.00 0.00 H new ATOM 0 HA ASP A 408 -6.085 -5.435 2.344 1.00 0.00 H new ATOM 0 HB2 ASP A 408 -8.292 -5.320 0.254 1.00 0.00 H new ATOM 0 HB3 ASP A 408 -7.292 -6.733 0.526 1.00 0.00 H new ATOM 261 N THR A 409 -5.945 -4.020 -0.647 1.00 0.00 N ATOM 262 CA THR A 409 -5.056 -3.751 -1.771 1.00 0.00 C ATOM 263 C THR A 409 -3.785 -3.055 -1.297 1.00 0.00 C ATOM 264 O THR A 409 -2.695 -3.311 -1.809 1.00 0.00 O ATOM 265 CB THR A 409 -5.765 -2.889 -2.817 1.00 0.00 C ATOM 266 OG1 THR A 409 -7.077 -3.365 -3.053 1.00 0.00 O ATOM 267 CG2 THR A 409 -5.045 -2.849 -4.148 1.00 0.00 C ATOM 0 H THR A 409 -6.872 -3.602 -0.732 1.00 0.00 H new ATOM 0 HA THR A 409 -4.783 -4.704 -2.225 1.00 0.00 H new ATOM 0 HB THR A 409 -5.779 -1.882 -2.400 1.00 0.00 H new ATOM 0 HG1 THR A 409 -7.337 -3.164 -3.976 1.00 0.00 H new ATOM 0 HG21 THR A 409 -5.601 -2.221 -4.844 1.00 0.00 H new ATOM 0 HG22 THR A 409 -4.045 -2.439 -4.008 1.00 0.00 H new ATOM 0 HG23 THR A 409 -4.970 -3.859 -4.552 1.00 0.00 H new ATOM 275 N LEU A 410 -3.934 -2.179 -0.310 1.00 0.00 N ATOM 276 CA LEU A 410 -2.801 -1.449 0.242 1.00 0.00 C ATOM 277 C LEU A 410 -1.817 -2.409 0.903 1.00 0.00 C ATOM 278 O LEU A 410 -0.610 -2.330 0.675 1.00 0.00 O ATOM 279 CB LEU A 410 -3.281 -0.405 1.256 1.00 0.00 C ATOM 280 CG LEU A 410 -2.172 0.314 2.029 1.00 0.00 C ATOM 281 CD1 LEU A 410 -1.752 1.583 1.302 1.00 0.00 C ATOM 282 CD2 LEU A 410 -2.632 0.635 3.443 1.00 0.00 C ATOM 0 H LEU A 410 -4.830 -1.957 0.124 1.00 0.00 H new ATOM 0 HA LEU A 410 -2.292 -0.937 -0.575 1.00 0.00 H new ATOM 0 HB2 LEU A 410 -3.877 0.341 0.730 1.00 0.00 H new ATOM 0 HB3 LEU A 410 -3.942 -0.894 1.972 1.00 0.00 H new ATOM 0 HG LEU A 410 -1.308 -0.348 2.090 1.00 0.00 H new ATOM 0 HD11 LEU A 410 -0.963 2.081 1.866 1.00 0.00 H new ATOM 0 HD12 LEU A 410 -1.383 1.328 0.309 1.00 0.00 H new ATOM 0 HD13 LEU A 410 -2.609 2.250 1.210 1.00 0.00 H new ATOM 0 HD21 LEU A 410 -1.832 1.146 3.979 1.00 0.00 H new ATOM 0 HD22 LEU A 410 -3.510 1.279 3.402 1.00 0.00 H new ATOM 0 HD23 LEU A 410 -2.884 -0.290 3.962 1.00 0.00 H new ATOM 294 N GLN A 411 -2.341 -3.317 1.722 1.00 0.00 N ATOM 295 CA GLN A 411 -1.504 -4.292 2.414 1.00 0.00 C ATOM 296 C GLN A 411 -0.758 -5.166 1.415 1.00 0.00 C ATOM 297 O GLN A 411 0.379 -5.569 1.655 1.00 0.00 O ATOM 298 CB GLN A 411 -2.355 -5.161 3.343 1.00 0.00 C ATOM 299 CG GLN A 411 -1.715 -5.407 4.700 1.00 0.00 C ATOM 300 CD GLN A 411 -1.599 -4.142 5.527 1.00 0.00 C ATOM 301 OE1 GLN A 411 -2.277 -3.150 5.262 1.00 0.00 O ATOM 302 NE2 GLN A 411 -0.737 -4.172 6.537 1.00 0.00 N ATOM 0 H GLN A 411 -3.338 -3.398 1.922 1.00 0.00 H new ATOM 0 HA GLN A 411 -0.772 -3.750 3.013 1.00 0.00 H new ATOM 0 HB2 GLN A 411 -3.324 -4.683 3.489 1.00 0.00 H new ATOM 0 HB3 GLN A 411 -2.543 -6.120 2.860 1.00 0.00 H new ATOM 0 HG2 GLN A 411 -2.305 -6.142 5.248 1.00 0.00 H new ATOM 0 HG3 GLN A 411 -0.723 -5.836 4.558 1.00 0.00 H new ATOM 0 HE21 GLN A 411 -0.195 -5.017 6.720 1.00 0.00 H new ATOM 0 HE22 GLN A 411 -0.617 -3.350 7.129 1.00 0.00 H new ATOM 311 N ILE A 412 -1.399 -5.446 0.287 1.00 0.00 N ATOM 312 CA ILE A 412 -0.785 -6.259 -0.751 1.00 0.00 C ATOM 313 C ILE A 412 0.320 -5.475 -1.445 1.00 0.00 C ATOM 314 O ILE A 412 1.354 -6.030 -1.817 1.00 0.00 O ATOM 315 CB ILE A 412 -1.822 -6.723 -1.795 1.00 0.00 C ATOM 316 CG1 ILE A 412 -2.958 -7.486 -1.113 1.00 0.00 C ATOM 317 CG2 ILE A 412 -1.161 -7.590 -2.858 1.00 0.00 C ATOM 318 CD1 ILE A 412 -4.217 -7.571 -1.948 1.00 0.00 C ATOM 0 H ILE A 412 -2.341 -5.122 0.070 1.00 0.00 H new ATOM 0 HA ILE A 412 -0.364 -7.143 -0.272 1.00 0.00 H new ATOM 0 HB ILE A 412 -2.239 -5.842 -2.282 1.00 0.00 H new ATOM 0 HG12 ILE A 412 -2.618 -8.495 -0.879 1.00 0.00 H new ATOM 0 HG13 ILE A 412 -3.193 -7.001 -0.165 1.00 0.00 H new ATOM 0 HG21 ILE A 412 -1.908 -7.907 -3.585 1.00 0.00 H new ATOM 0 HG22 ILE A 412 -0.384 -7.017 -3.363 1.00 0.00 H new ATOM 0 HG23 ILE A 412 -0.717 -8.467 -2.388 1.00 0.00 H new ATOM 0 HD11 ILE A 412 -4.979 -8.126 -1.401 1.00 0.00 H new ATOM 0 HD12 ILE A 412 -4.582 -6.566 -2.160 1.00 0.00 H new ATOM 0 HD13 ILE A 412 -3.998 -8.083 -2.885 1.00 0.00 H new ATOM 330 N HIS A 413 0.094 -4.175 -1.608 1.00 0.00 N ATOM 331 CA HIS A 413 1.069 -3.302 -2.247 1.00 0.00 C ATOM 332 C HIS A 413 2.321 -3.171 -1.383 1.00 0.00 C ATOM 333 O HIS A 413 3.441 -3.307 -1.875 1.00 0.00 O ATOM 334 CB HIS A 413 0.454 -1.922 -2.502 1.00 0.00 C ATOM 335 CG HIS A 413 1.435 -0.905 -3.001 1.00 0.00 C ATOM 336 ND1 HIS A 413 1.838 -0.801 -4.313 1.00 0.00 N ATOM 337 CD2 HIS A 413 2.097 0.072 -2.329 1.00 0.00 C ATOM 338 CE1 HIS A 413 2.713 0.209 -4.397 1.00 0.00 C ATOM 339 NE2 HIS A 413 2.906 0.772 -3.220 1.00 0.00 N ATOM 0 H HIS A 413 -0.758 -3.703 -1.305 1.00 0.00 H new ATOM 0 HA HIS A 413 1.355 -3.743 -3.202 1.00 0.00 H new ATOM 0 HB2 HIS A 413 -0.352 -2.023 -3.229 1.00 0.00 H new ATOM 0 HB3 HIS A 413 0.006 -1.558 -1.577 1.00 0.00 H new ATOM 0 HD2 HIS A 413 2.010 0.274 -1.272 1.00 0.00 H new ATOM 0 HE1 HIS A 413 3.198 0.522 -5.310 1.00 0.00 H new ATOM 0 HE2 HIS A 413 3.521 1.558 -3.007 1.00 0.00 H new ATOM 347 N VAL A 414 2.124 -2.905 -0.094 1.00 0.00 N ATOM 348 CA VAL A 414 3.244 -2.755 0.834 1.00 0.00 C ATOM 349 C VAL A 414 3.931 -4.089 1.091 1.00 0.00 C ATOM 350 O VAL A 414 5.143 -4.147 1.291 1.00 0.00 O ATOM 351 CB VAL A 414 2.807 -2.157 2.187 1.00 0.00 C ATOM 352 CG1 VAL A 414 2.797 -0.638 2.124 1.00 0.00 C ATOM 353 CG2 VAL A 414 1.446 -2.690 2.612 1.00 0.00 C ATOM 0 H VAL A 414 1.204 -2.789 0.331 1.00 0.00 H new ATOM 0 HA VAL A 414 3.940 -2.067 0.355 1.00 0.00 H new ATOM 0 HB VAL A 414 3.533 -2.464 2.939 1.00 0.00 H new ATOM 0 HG11 VAL A 414 2.486 -0.236 3.088 1.00 0.00 H new ATOM 0 HG12 VAL A 414 3.798 -0.277 1.886 1.00 0.00 H new ATOM 0 HG13 VAL A 414 2.100 -0.310 1.353 1.00 0.00 H new ATOM 0 HG21 VAL A 414 1.166 -2.250 3.569 1.00 0.00 H new ATOM 0 HG22 VAL A 414 0.702 -2.428 1.860 1.00 0.00 H new ATOM 0 HG23 VAL A 414 1.495 -3.774 2.712 1.00 0.00 H new ATOM 363 N MET A 415 3.148 -5.159 1.090 1.00 0.00 N ATOM 364 CA MET A 415 3.678 -6.496 1.331 1.00 0.00 C ATOM 365 C MET A 415 4.841 -6.807 0.390 1.00 0.00 C ATOM 366 O MET A 415 5.698 -7.633 0.704 1.00 0.00 O ATOM 367 CB MET A 415 2.573 -7.543 1.163 1.00 0.00 C ATOM 368 CG MET A 415 2.108 -8.152 2.476 1.00 0.00 C ATOM 369 SD MET A 415 0.329 -8.436 2.517 1.00 0.00 S ATOM 370 CE MET A 415 -0.012 -8.196 4.259 1.00 0.00 C ATOM 0 H MET A 415 2.142 -5.128 0.925 1.00 0.00 H new ATOM 0 HA MET A 415 4.050 -6.530 2.355 1.00 0.00 H new ATOM 0 HB2 MET A 415 1.721 -7.083 0.663 1.00 0.00 H new ATOM 0 HB3 MET A 415 2.933 -8.338 0.511 1.00 0.00 H new ATOM 0 HG2 MET A 415 2.627 -9.097 2.638 1.00 0.00 H new ATOM 0 HG3 MET A 415 2.386 -7.491 3.297 1.00 0.00 H new ATOM 0 HE1 MET A 415 -1.083 -8.056 4.404 1.00 0.00 H new ATOM 0 HE2 MET A 415 0.318 -9.071 4.818 1.00 0.00 H new ATOM 0 HE3 MET A 415 0.521 -7.315 4.616 1.00 0.00 H new ATOM 380 N GLU A 416 4.866 -6.147 -0.765 1.00 0.00 N ATOM 381 CA GLU A 416 5.929 -6.367 -1.741 1.00 0.00 C ATOM 382 C GLU A 416 6.707 -5.087 -2.032 1.00 0.00 C ATOM 383 O GLU A 416 7.848 -5.143 -2.491 1.00 0.00 O ATOM 384 CB GLU A 416 5.350 -6.935 -3.039 1.00 0.00 C ATOM 385 CG GLU A 416 6.201 -8.033 -3.655 1.00 0.00 C ATOM 386 CD GLU A 416 5.377 -9.047 -4.426 1.00 0.00 C ATOM 387 OE1 GLU A 416 4.568 -8.627 -5.279 1.00 0.00 O ATOM 388 OE2 GLU A 416 5.542 -10.259 -4.176 1.00 0.00 O ATOM 0 H GLU A 416 4.167 -5.460 -1.047 1.00 0.00 H new ATOM 0 HA GLU A 416 6.624 -7.087 -1.310 1.00 0.00 H new ATOM 0 HB2 GLU A 416 4.353 -7.328 -2.841 1.00 0.00 H new ATOM 0 HB3 GLU A 416 5.237 -6.126 -3.761 1.00 0.00 H new ATOM 0 HG2 GLU A 416 6.937 -7.585 -4.323 1.00 0.00 H new ATOM 0 HG3 GLU A 416 6.754 -8.544 -2.867 1.00 0.00 H new ATOM 395 N CYS A 417 6.100 -3.936 -1.759 1.00 0.00 N ATOM 396 CA CYS A 417 6.766 -2.659 -1.991 1.00 0.00 C ATOM 397 C CYS A 417 8.124 -2.626 -1.296 1.00 0.00 C ATOM 398 O CYS A 417 9.012 -1.861 -1.677 1.00 0.00 O ATOM 399 CB CYS A 417 5.898 -1.501 -1.491 1.00 0.00 C ATOM 400 SG CYS A 417 6.352 0.110 -2.173 1.00 0.00 S ATOM 0 H CYS A 417 5.156 -3.861 -1.380 1.00 0.00 H new ATOM 0 HA CYS A 417 6.918 -2.548 -3.065 1.00 0.00 H new ATOM 0 HB2 CYS A 417 4.857 -1.708 -1.739 1.00 0.00 H new ATOM 0 HB3 CYS A 417 5.964 -1.455 -0.404 1.00 0.00 H new ATOM 0 HG CYS A 417 7.641 0.167 -2.329 1.00 0.00 H new