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 119:sc= -0.544 USER MOD Set 1.2: A 399 LYS NZ :NH3+ -121:sc= -4.33! (180deg=-6.48!) USER MOD Set 1.3: A 400 CYS SG : rot -45:sc= -0.379 USER MOD Set 1.4: A 413 HIS : no HD1:sc= -2.63 K(o=-7.7,f=-16!) USER MOD Set 1.5: A 417 CYS SG : rot 148:sc= 0.138 USER MOD Single : A 396 CYS SG : rot 33:sc= 0.182 USER MOD Single : A 401 GLN : amide:sc= -0.287 X(o=-0.29,f=0) USER MOD Single : A 402 TYR OH : rot 180:sc= 0 USER MOD Single : A 403 GLN : amide:sc= -1.39 K(o=-1.4,f=-5!) USER MOD Single : A 407 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 409 THR OG1 : rot -170:sc=0.000555 USER MOD Single : A 411 GLN : amide:sc= -0.126 X(o=-0.13,f=0.36) USER MOD Single : A 415 MET CE :methyl -137:sc= 0 (180deg=-0.00997) USER MOD ----------------------------------------------------------------- ATOM 54 N PHE A 395 -4.787 4.657 4.420 1.00 0.00 N ATOM 55 CA PHE A 395 -4.616 3.909 3.180 1.00 0.00 C ATOM 56 C PHE A 395 -3.518 4.528 2.320 1.00 0.00 C ATOM 57 O PHE A 395 -3.651 4.623 1.100 1.00 0.00 O ATOM 58 CB PHE A 395 -5.931 3.873 2.397 1.00 0.00 C ATOM 59 CG PHE A 395 -7.080 3.301 3.176 1.00 0.00 C ATOM 60 CD1 PHE A 395 -7.683 4.034 4.185 1.00 0.00 C ATOM 61 CD2 PHE A 395 -7.558 2.031 2.898 1.00 0.00 C ATOM 62 CE1 PHE A 395 -8.741 3.510 4.903 1.00 0.00 C ATOM 63 CE2 PHE A 395 -8.616 1.502 3.612 1.00 0.00 C ATOM 64 CZ PHE A 395 -9.208 2.242 4.617 1.00 0.00 C ATOM 0 HA PHE A 395 -4.324 2.890 3.436 1.00 0.00 H new ATOM 0 HB2 PHE A 395 -6.185 4.885 2.083 1.00 0.00 H new ATOM 0 HB3 PHE A 395 -5.788 3.284 1.491 1.00 0.00 H new ATOM 0 HD1 PHE A 395 -7.322 5.026 4.413 1.00 0.00 H new ATOM 0 HD2 PHE A 395 -7.098 1.447 2.114 1.00 0.00 H new ATOM 0 HE1 PHE A 395 -9.202 4.092 5.687 1.00 0.00 H new ATOM 0 HE2 PHE A 395 -8.980 0.511 3.385 1.00 0.00 H new ATOM 0 HZ PHE A 395 -10.034 1.830 5.178 1.00 0.00 H new ATOM 74 N CYS A 396 -2.432 4.947 2.963 1.00 0.00 N ATOM 75 CA CYS A 396 -1.315 5.558 2.253 1.00 0.00 C ATOM 76 C CYS A 396 -0.009 4.829 2.551 1.00 0.00 C ATOM 77 O CYS A 396 0.428 4.757 3.700 1.00 0.00 O ATOM 78 CB CYS A 396 -1.186 7.033 2.637 1.00 0.00 C ATOM 79 SG CYS A 396 -0.872 7.314 4.395 1.00 0.00 S ATOM 0 H CYS A 396 -2.303 4.875 3.972 1.00 0.00 H new ATOM 0 HA CYS A 396 -1.515 5.481 1.184 1.00 0.00 H new ATOM 0 HB2 CYS A 396 -0.376 7.478 2.059 1.00 0.00 H new ATOM 0 HB3 CYS A 396 -2.102 7.552 2.355 1.00 0.00 H new ATOM 0 HG CYS A 396 -0.153 6.340 4.869 1.00 0.00 H new ATOM 85 N CYS A 397 0.613 4.293 1.505 1.00 0.00 N ATOM 86 CA CYS A 397 1.874 3.574 1.648 1.00 0.00 C ATOM 87 C CYS A 397 2.993 4.534 2.051 1.00 0.00 C ATOM 88 O CYS A 397 3.380 5.404 1.273 1.00 0.00 O ATOM 89 CB CYS A 397 2.228 2.875 0.332 1.00 0.00 C ATOM 90 SG CYS A 397 3.788 1.963 0.365 1.00 0.00 S ATOM 0 H CYS A 397 0.263 4.343 0.548 1.00 0.00 H new ATOM 0 HA CYS A 397 1.763 2.824 2.431 1.00 0.00 H new ATOM 0 HB2 CYS A 397 1.424 2.186 0.073 1.00 0.00 H new ATOM 0 HB3 CYS A 397 2.275 3.622 -0.461 1.00 0.00 H new ATOM 0 HG CYS A 397 3.560 0.704 0.135 1.00 0.00 H new ATOM 95 N PRO A 398 3.525 4.400 3.281 1.00 0.00 N ATOM 96 CA PRO A 398 4.593 5.275 3.774 1.00 0.00 C ATOM 97 C PRO A 398 5.956 4.979 3.148 1.00 0.00 C ATOM 98 O PRO A 398 6.941 5.653 3.452 1.00 0.00 O ATOM 99 CB PRO A 398 4.619 4.988 5.276 1.00 0.00 C ATOM 100 CG PRO A 398 4.107 3.596 5.409 1.00 0.00 C ATOM 101 CD PRO A 398 3.118 3.400 4.289 1.00 0.00 C ATOM 0 HA PRO A 398 4.401 6.318 3.522 1.00 0.00 H new ATOM 0 HB2 PRO A 398 5.628 5.078 5.678 1.00 0.00 H new ATOM 0 HB3 PRO A 398 3.994 5.693 5.824 1.00 0.00 H new ATOM 0 HG2 PRO A 398 4.921 2.874 5.340 1.00 0.00 H new ATOM 0 HG3 PRO A 398 3.631 3.448 6.378 1.00 0.00 H new ATOM 0 HD2 PRO A 398 3.163 2.387 3.889 1.00 0.00 H new ATOM 0 HD3 PRO A 398 2.094 3.565 4.626 1.00 0.00 H new ATOM 109 N LYS A 399 6.015 3.978 2.271 1.00 0.00 N ATOM 110 CA LYS A 399 7.269 3.619 1.616 1.00 0.00 C ATOM 111 C LYS A 399 7.458 4.408 0.322 1.00 0.00 C ATOM 112 O LYS A 399 8.544 4.921 0.053 1.00 0.00 O ATOM 113 CB LYS A 399 7.318 2.115 1.329 1.00 0.00 C ATOM 114 CG LYS A 399 8.240 1.350 2.264 1.00 0.00 C ATOM 115 CD LYS A 399 7.603 1.145 3.629 1.00 0.00 C ATOM 116 CE LYS A 399 6.326 0.327 3.534 1.00 0.00 C ATOM 117 NZ LYS A 399 5.112 1.166 3.719 1.00 0.00 N ATOM 0 H LYS A 399 5.215 3.406 2.000 1.00 0.00 H new ATOM 0 HA LYS A 399 8.084 3.873 2.294 1.00 0.00 H new ATOM 0 HB2 LYS A 399 6.311 1.705 1.408 1.00 0.00 H new ATOM 0 HB3 LYS A 399 7.645 1.960 0.301 1.00 0.00 H new ATOM 0 HG2 LYS A 399 8.483 0.382 1.826 1.00 0.00 H new ATOM 0 HG3 LYS A 399 9.178 1.893 2.377 1.00 0.00 H new ATOM 0 HD2 LYS A 399 8.310 0.642 4.289 1.00 0.00 H new ATOM 0 HD3 LYS A 399 7.383 2.114 4.077 1.00 0.00 H new ATOM 0 HE2 LYS A 399 6.282 -0.165 2.562 1.00 0.00 H new ATOM 0 HE3 LYS A 399 6.342 -0.459 4.289 1.00 0.00 H new ATOM 0 HZ1 LYS A 399 4.566 0.813 4.531 1.00 0.00 H new ATOM 0 HZ2 LYS A 399 5.394 2.151 3.894 1.00 0.00 H new ATOM 0 HZ3 LYS A 399 4.525 1.121 2.862 1.00 0.00 H new ATOM 131 N CYS A 400 6.398 4.505 -0.476 1.00 0.00 N ATOM 132 CA CYS A 400 6.461 5.235 -1.740 1.00 0.00 C ATOM 133 C CYS A 400 5.333 6.265 -1.856 1.00 0.00 C ATOM 134 O CYS A 400 5.241 6.980 -2.853 1.00 0.00 O ATOM 135 CB CYS A 400 6.402 4.262 -2.920 1.00 0.00 C ATOM 136 SG CYS A 400 4.818 3.413 -3.102 1.00 0.00 S ATOM 0 H CYS A 400 5.489 4.090 -0.272 1.00 0.00 H new ATOM 0 HA CYS A 400 7.409 5.772 -1.761 1.00 0.00 H new ATOM 0 HB2 CYS A 400 6.616 4.809 -3.838 1.00 0.00 H new ATOM 0 HB3 CYS A 400 7.189 3.517 -2.802 1.00 0.00 H new ATOM 0 HG CYS A 400 4.415 2.993 -1.940 1.00 0.00 H new ATOM 141 N GLN A 401 4.481 6.338 -0.833 1.00 0.00 N ATOM 142 CA GLN A 401 3.365 7.284 -0.821 1.00 0.00 C ATOM 143 C GLN A 401 2.243 6.834 -1.756 1.00 0.00 C ATOM 144 O GLN A 401 1.414 7.642 -2.174 1.00 0.00 O ATOM 145 CB GLN A 401 3.838 8.687 -1.212 1.00 0.00 C ATOM 146 CG GLN A 401 5.116 9.119 -0.511 1.00 0.00 C ATOM 147 CD GLN A 401 4.857 10.076 0.635 1.00 0.00 C ATOM 148 OE1 GLN A 401 5.490 11.126 0.737 1.00 0.00 O ATOM 149 NE2 GLN A 401 3.920 9.717 1.506 1.00 0.00 N ATOM 0 H GLN A 401 4.543 5.752 -0.000 1.00 0.00 H new ATOM 0 HA GLN A 401 2.973 7.313 0.196 1.00 0.00 H new ATOM 0 HB2 GLN A 401 3.996 8.720 -2.290 1.00 0.00 H new ATOM 0 HB3 GLN A 401 3.049 9.404 -0.984 1.00 0.00 H new ATOM 0 HG2 GLN A 401 5.635 8.238 -0.133 1.00 0.00 H new ATOM 0 HG3 GLN A 401 5.780 9.594 -1.233 1.00 0.00 H new ATOM 0 HE21 GLN A 401 3.419 8.837 1.383 1.00 0.00 H new ATOM 0 HE22 GLN A 401 3.701 10.322 2.298 1.00 0.00 H new ATOM 158 N TYR A 402 2.217 5.544 -2.074 1.00 0.00 N ATOM 159 CA TYR A 402 1.189 4.996 -2.951 1.00 0.00 C ATOM 160 C TYR A 402 -0.161 4.955 -2.237 1.00 0.00 C ATOM 161 O TYR A 402 -0.223 4.869 -1.010 1.00 0.00 O ATOM 162 CB TYR A 402 1.584 3.590 -3.420 1.00 0.00 C ATOM 163 CG TYR A 402 0.457 2.823 -4.079 1.00 0.00 C ATOM 164 CD1 TYR A 402 0.211 2.944 -5.441 1.00 0.00 C ATOM 165 CD2 TYR A 402 -0.360 1.980 -3.337 1.00 0.00 C ATOM 166 CE1 TYR A 402 -0.818 2.246 -6.044 1.00 0.00 C ATOM 167 CE2 TYR A 402 -1.390 1.277 -3.933 1.00 0.00 C ATOM 168 CZ TYR A 402 -1.615 1.414 -5.287 1.00 0.00 C ATOM 169 OH TYR A 402 -2.639 0.717 -5.884 1.00 0.00 O ATOM 0 H TYR A 402 2.895 4.860 -1.738 1.00 0.00 H new ATOM 0 HA TYR A 402 1.099 5.644 -3.823 1.00 0.00 H new ATOM 0 HB2 TYR A 402 2.414 3.672 -4.122 1.00 0.00 H new ATOM 0 HB3 TYR A 402 1.946 3.021 -2.564 1.00 0.00 H new ATOM 0 HD1 TYR A 402 0.834 3.594 -6.038 1.00 0.00 H new ATOM 0 HD2 TYR A 402 -0.188 1.872 -2.276 1.00 0.00 H new ATOM 0 HE1 TYR A 402 -0.997 2.352 -7.104 1.00 0.00 H new ATOM 0 HE2 TYR A 402 -2.015 0.624 -3.342 1.00 0.00 H new ATOM 0 HH TYR A 402 -3.103 0.176 -5.211 1.00 0.00 H new ATOM 179 N GLN A 403 -1.238 5.015 -3.014 1.00 0.00 N ATOM 180 CA GLN A 403 -2.585 4.985 -2.456 1.00 0.00 C ATOM 181 C GLN A 403 -3.354 3.765 -2.955 1.00 0.00 C ATOM 182 O GLN A 403 -3.352 3.464 -4.149 1.00 0.00 O ATOM 183 CB GLN A 403 -3.341 6.264 -2.823 1.00 0.00 C ATOM 184 CG GLN A 403 -4.226 6.791 -1.706 1.00 0.00 C ATOM 185 CD GLN A 403 -3.459 7.618 -0.694 1.00 0.00 C ATOM 186 OE1 GLN A 403 -3.092 7.130 0.375 1.00 0.00 O ATOM 187 NE2 GLN A 403 -3.212 8.880 -1.027 1.00 0.00 N ATOM 0 H GLN A 403 -1.204 5.085 -4.031 1.00 0.00 H new ATOM 0 HA GLN A 403 -2.500 4.920 -1.371 1.00 0.00 H new ATOM 0 HB2 GLN A 403 -2.621 7.035 -3.099 1.00 0.00 H new ATOM 0 HB3 GLN A 403 -3.956 6.073 -3.702 1.00 0.00 H new ATOM 0 HG2 GLN A 403 -5.024 7.397 -2.135 1.00 0.00 H new ATOM 0 HG3 GLN A 403 -4.702 5.952 -1.198 1.00 0.00 H new ATOM 0 HE21 GLN A 403 -3.535 9.243 -1.924 1.00 0.00 H new ATOM 0 HE22 GLN A 403 -2.699 9.486 -0.386 1.00 0.00 H new ATOM 196 N ALA A 404 -4.010 3.066 -2.034 1.00 0.00 N ATOM 197 CA ALA A 404 -4.783 1.880 -2.383 1.00 0.00 C ATOM 198 C ALA A 404 -6.282 2.157 -2.303 1.00 0.00 C ATOM 199 O ALA A 404 -6.733 2.940 -1.466 1.00 0.00 O ATOM 200 CB ALA A 404 -4.410 0.721 -1.473 1.00 0.00 C ATOM 0 H ALA A 404 -4.022 3.300 -1.041 1.00 0.00 H new ATOM 0 HA ALA A 404 -4.544 1.611 -3.412 1.00 0.00 H new ATOM 0 HB1 ALA A 404 -4.995 -0.158 -1.745 1.00 0.00 H new ATOM 0 HB2 ALA A 404 -3.349 0.499 -1.583 1.00 0.00 H new ATOM 0 HB3 ALA A 404 -4.619 0.990 -0.437 1.00 0.00 H new ATOM 206 N PRO A 405 -7.079 1.515 -3.174 1.00 0.00 N ATOM 207 CA PRO A 405 -8.536 1.696 -3.193 1.00 0.00 C ATOM 208 C PRO A 405 -9.207 1.128 -1.945 1.00 0.00 C ATOM 209 O PRO A 405 -10.372 1.415 -1.672 1.00 0.00 O ATOM 210 CB PRO A 405 -8.977 0.922 -4.438 1.00 0.00 C ATOM 211 CG PRO A 405 -7.906 -0.088 -4.659 1.00 0.00 C ATOM 212 CD PRO A 405 -6.628 0.561 -4.204 1.00 0.00 C ATOM 0 HA PRO A 405 -8.815 2.750 -3.211 1.00 0.00 H new ATOM 0 HB2 PRO A 405 -9.945 0.445 -4.284 1.00 0.00 H new ATOM 0 HB3 PRO A 405 -9.081 1.583 -5.298 1.00 0.00 H new ATOM 0 HG2 PRO A 405 -8.105 -0.998 -4.093 1.00 0.00 H new ATOM 0 HG3 PRO A 405 -7.847 -0.372 -5.710 1.00 0.00 H new ATOM 0 HD2 PRO A 405 -5.929 -0.169 -3.797 1.00 0.00 H new ATOM 0 HD3 PRO A 405 -6.119 1.066 -5.025 1.00 0.00 H new ATOM 220 N ASP A 406 -8.466 0.322 -1.191 1.00 0.00 N ATOM 221 CA ASP A 406 -8.987 -0.284 0.026 1.00 0.00 C ATOM 222 C ASP A 406 -7.846 -0.637 0.970 1.00 0.00 C ATOM 223 O ASP A 406 -6.696 -0.269 0.731 1.00 0.00 O ATOM 224 CB ASP A 406 -9.799 -1.538 -0.308 1.00 0.00 C ATOM 225 CG ASP A 406 -10.889 -1.268 -1.327 1.00 0.00 C ATOM 226 OD1 ASP A 406 -10.597 -1.337 -2.539 1.00 0.00 O ATOM 227 OD2 ASP A 406 -12.032 -0.987 -0.913 1.00 0.00 O ATOM 0 H ASP A 406 -7.500 0.074 -1.404 1.00 0.00 H new ATOM 0 HA ASP A 406 -9.641 0.436 0.518 1.00 0.00 H new ATOM 0 HB2 ASP A 406 -9.130 -2.309 -0.691 1.00 0.00 H new ATOM 0 HB3 ASP A 406 -10.248 -1.930 0.605 1.00 0.00 H new ATOM 232 N MET A 407 -8.165 -1.352 2.042 1.00 0.00 N ATOM 233 CA MET A 407 -7.153 -1.747 3.013 1.00 0.00 C ATOM 234 C MET A 407 -6.459 -3.035 2.581 1.00 0.00 C ATOM 235 O MET A 407 -5.290 -3.255 2.894 1.00 0.00 O ATOM 236 CB MET A 407 -7.782 -1.928 4.396 1.00 0.00 C ATOM 237 CG MET A 407 -6.826 -1.634 5.540 1.00 0.00 C ATOM 238 SD MET A 407 -7.618 -0.749 6.899 1.00 0.00 S ATOM 239 CE MET A 407 -7.193 -1.805 8.282 1.00 0.00 C ATOM 0 H MET A 407 -9.110 -1.668 2.260 1.00 0.00 H new ATOM 0 HA MET A 407 -6.407 -0.954 3.065 1.00 0.00 H new ATOM 0 HB2 MET A 407 -8.649 -1.273 4.480 1.00 0.00 H new ATOM 0 HB3 MET A 407 -8.145 -2.951 4.490 1.00 0.00 H new ATOM 0 HG2 MET A 407 -6.414 -2.571 5.914 1.00 0.00 H new ATOM 0 HG3 MET A 407 -5.989 -1.044 5.166 1.00 0.00 H new ATOM 0 HE1 MET A 407 -7.612 -1.390 9.199 1.00 0.00 H new ATOM 0 HE2 MET A 407 -7.599 -2.803 8.116 1.00 0.00 H new ATOM 0 HE3 MET A 407 -6.109 -1.865 8.374 1.00 0.00 H new ATOM 249 N ASP A 408 -7.186 -3.881 1.858 1.00 0.00 N ATOM 250 CA ASP A 408 -6.636 -5.144 1.381 1.00 0.00 C ATOM 251 C ASP A 408 -5.575 -4.902 0.313 1.00 0.00 C ATOM 252 O ASP A 408 -4.451 -5.392 0.419 1.00 0.00 O ATOM 253 CB ASP A 408 -7.749 -6.032 0.822 1.00 0.00 C ATOM 254 CG ASP A 408 -8.806 -6.359 1.858 1.00 0.00 C ATOM 255 OD1 ASP A 408 -8.430 -6.705 2.998 1.00 0.00 O ATOM 256 OD2 ASP A 408 -10.007 -6.268 1.531 1.00 0.00 O ATOM 0 H ASP A 408 -8.156 -3.715 1.590 1.00 0.00 H new ATOM 0 HA ASP A 408 -6.169 -5.652 2.225 1.00 0.00 H new ATOM 0 HB2 ASP A 408 -8.218 -5.531 -0.025 1.00 0.00 H new ATOM 0 HB3 ASP A 408 -7.316 -6.958 0.445 1.00 0.00 H new ATOM 261 N THR A 409 -5.938 -4.140 -0.713 1.00 0.00 N ATOM 262 CA THR A 409 -5.014 -3.830 -1.798 1.00 0.00 C ATOM 263 C THR A 409 -3.778 -3.116 -1.264 1.00 0.00 C ATOM 264 O THR A 409 -2.664 -3.339 -1.740 1.00 0.00 O ATOM 265 CB THR A 409 -5.703 -2.962 -2.852 1.00 0.00 C ATOM 266 OG1 THR A 409 -6.971 -3.495 -3.190 1.00 0.00 O ATOM 267 CG2 THR A 409 -4.906 -2.828 -4.131 1.00 0.00 C ATOM 0 H THR A 409 -6.864 -3.726 -0.816 1.00 0.00 H new ATOM 0 HA THR A 409 -4.703 -4.767 -2.259 1.00 0.00 H new ATOM 0 HB THR A 409 -5.798 -1.976 -2.397 1.00 0.00 H new ATOM 0 HG1 THR A 409 -7.327 -3.023 -3.971 1.00 0.00 H new ATOM 0 HG21 THR A 409 -5.451 -2.200 -4.835 1.00 0.00 H new ATOM 0 HG22 THR A 409 -3.940 -2.373 -3.912 1.00 0.00 H new ATOM 0 HG23 THR A 409 -4.751 -3.814 -4.568 1.00 0.00 H new ATOM 275 N LEU A 410 -3.982 -2.262 -0.267 1.00 0.00 N ATOM 276 CA LEU A 410 -2.886 -1.518 0.339 1.00 0.00 C ATOM 277 C LEU A 410 -1.897 -2.468 1.008 1.00 0.00 C ATOM 278 O LEU A 410 -0.683 -2.304 0.883 1.00 0.00 O ATOM 279 CB LEU A 410 -3.427 -0.513 1.361 1.00 0.00 C ATOM 280 CG LEU A 410 -2.367 0.198 2.206 1.00 0.00 C ATOM 281 CD1 LEU A 410 -1.783 1.378 1.446 1.00 0.00 C ATOM 282 CD2 LEU A 410 -2.963 0.657 3.528 1.00 0.00 C ATOM 0 H LEU A 410 -4.898 -2.068 0.138 1.00 0.00 H new ATOM 0 HA LEU A 410 -2.364 -0.973 -0.448 1.00 0.00 H new ATOM 0 HB2 LEU A 410 -4.010 0.240 0.831 1.00 0.00 H new ATOM 0 HB3 LEU A 410 -4.112 -1.034 2.030 1.00 0.00 H new ATOM 0 HG LEU A 410 -1.563 -0.507 2.416 1.00 0.00 H new ATOM 0 HD11 LEU A 410 -1.031 1.871 2.062 1.00 0.00 H new ATOM 0 HD12 LEU A 410 -1.322 1.024 0.524 1.00 0.00 H new ATOM 0 HD13 LEU A 410 -2.577 2.085 1.206 1.00 0.00 H new ATOM 0 HD21 LEU A 410 -2.197 1.161 4.117 1.00 0.00 H new ATOM 0 HD22 LEU A 410 -3.785 1.347 3.337 1.00 0.00 H new ATOM 0 HD23 LEU A 410 -3.335 -0.207 4.079 1.00 0.00 H new ATOM 294 N GLN A 411 -2.423 -3.463 1.718 1.00 0.00 N ATOM 295 CA GLN A 411 -1.581 -4.437 2.402 1.00 0.00 C ATOM 296 C GLN A 411 -0.800 -5.276 1.397 1.00 0.00 C ATOM 297 O GLN A 411 0.334 -5.678 1.656 1.00 0.00 O ATOM 298 CB GLN A 411 -2.431 -5.341 3.300 1.00 0.00 C ATOM 299 CG GLN A 411 -2.125 -5.185 4.781 1.00 0.00 C ATOM 300 CD GLN A 411 -2.278 -3.755 5.260 1.00 0.00 C ATOM 301 OE1 GLN A 411 -3.287 -3.103 4.993 1.00 0.00 O ATOM 302 NE2 GLN A 411 -1.272 -3.258 5.972 1.00 0.00 N ATOM 0 H GLN A 411 -3.425 -3.615 1.834 1.00 0.00 H new ATOM 0 HA GLN A 411 -0.869 -3.895 3.024 1.00 0.00 H new ATOM 0 HB2 GLN A 411 -3.485 -5.121 3.130 1.00 0.00 H new ATOM 0 HB3 GLN A 411 -2.271 -6.380 3.012 1.00 0.00 H new ATOM 0 HG2 GLN A 411 -2.790 -5.830 5.356 1.00 0.00 H new ATOM 0 HG3 GLN A 411 -1.107 -5.523 4.975 1.00 0.00 H new ATOM 0 HE21 GLN A 411 -0.454 -3.834 6.170 1.00 0.00 H new ATOM 0 HE22 GLN A 411 -1.318 -2.300 6.320 1.00 0.00 H new ATOM 311 N ILE A 412 -1.408 -5.524 0.243 1.00 0.00 N ATOM 312 CA ILE A 412 -0.756 -6.298 -0.803 1.00 0.00 C ATOM 313 C ILE A 412 0.329 -5.464 -1.471 1.00 0.00 C ATOM 314 O ILE A 412 1.369 -5.983 -1.875 1.00 0.00 O ATOM 315 CB ILE A 412 -1.764 -6.774 -1.868 1.00 0.00 C ATOM 316 CG1 ILE A 412 -2.921 -7.524 -1.207 1.00 0.00 C ATOM 317 CG2 ILE A 412 -1.074 -7.657 -2.898 1.00 0.00 C ATOM 318 CD1 ILE A 412 -4.197 -7.507 -2.023 1.00 0.00 C ATOM 0 H ILE A 412 -2.347 -5.202 0.010 1.00 0.00 H new ATOM 0 HA ILE A 412 -0.312 -7.177 -0.335 1.00 0.00 H new ATOM 0 HB ILE A 412 -2.166 -5.900 -2.380 1.00 0.00 H new ATOM 0 HG12 ILE A 412 -2.622 -8.558 -1.036 1.00 0.00 H new ATOM 0 HG13 ILE A 412 -3.118 -7.083 -0.230 1.00 0.00 H new ATOM 0 HG21 ILE A 412 -1.800 -7.984 -3.642 1.00 0.00 H new ATOM 0 HG22 ILE A 412 -0.281 -7.092 -3.389 1.00 0.00 H new ATOM 0 HG23 ILE A 412 -0.646 -8.528 -2.402 1.00 0.00 H new ATOM 0 HD11 ILE A 412 -4.975 -8.058 -1.494 1.00 0.00 H new ATOM 0 HD12 ILE A 412 -4.520 -6.477 -2.172 1.00 0.00 H new ATOM 0 HD13 ILE A 412 -4.016 -7.975 -2.991 1.00 0.00 H new ATOM 330 N HIS A 413 0.075 -4.164 -1.573 1.00 0.00 N ATOM 331 CA HIS A 413 1.024 -3.242 -2.179 1.00 0.00 C ATOM 332 C HIS A 413 2.281 -3.121 -1.322 1.00 0.00 C ATOM 333 O HIS A 413 3.399 -3.207 -1.829 1.00 0.00 O ATOM 334 CB HIS A 413 0.376 -1.865 -2.362 1.00 0.00 C ATOM 335 CG HIS A 413 1.324 -0.805 -2.831 1.00 0.00 C ATOM 336 ND1 HIS A 413 1.599 -0.550 -4.156 1.00 0.00 N ATOM 337 CD2 HIS A 413 2.068 0.081 -2.118 1.00 0.00 C ATOM 338 CE1 HIS A 413 2.480 0.458 -4.206 1.00 0.00 C ATOM 339 NE2 HIS A 413 2.796 0.877 -2.996 1.00 0.00 N ATOM 0 H HIS A 413 -0.784 -3.725 -1.242 1.00 0.00 H new ATOM 0 HA HIS A 413 1.310 -3.633 -3.155 1.00 0.00 H new ATOM 0 HB2 HIS A 413 -0.441 -1.951 -3.079 1.00 0.00 H new ATOM 0 HB3 HIS A 413 -0.063 -1.552 -1.415 1.00 0.00 H new ATOM 0 HD2 HIS A 413 2.090 0.155 -1.041 1.00 0.00 H new ATOM 0 HE1 HIS A 413 2.880 0.874 -5.119 1.00 0.00 H new ATOM 0 HE2 HIS A 413 3.441 1.629 -2.754 1.00 0.00 H new ATOM 347 N VAL A 414 2.090 -2.923 -0.020 1.00 0.00 N ATOM 348 CA VAL A 414 3.214 -2.790 0.904 1.00 0.00 C ATOM 349 C VAL A 414 3.929 -4.120 1.101 1.00 0.00 C ATOM 350 O VAL A 414 5.151 -4.164 1.250 1.00 0.00 O ATOM 351 CB VAL A 414 2.769 -2.257 2.281 1.00 0.00 C ATOM 352 CG1 VAL A 414 2.641 -0.742 2.254 1.00 0.00 C ATOM 353 CG2 VAL A 414 1.462 -2.903 2.723 1.00 0.00 C ATOM 0 H VAL A 414 1.172 -2.851 0.418 1.00 0.00 H new ATOM 0 HA VAL A 414 3.897 -2.071 0.451 1.00 0.00 H new ATOM 0 HB VAL A 414 3.536 -2.523 3.009 1.00 0.00 H new ATOM 0 HG11 VAL A 414 2.326 -0.386 3.235 1.00 0.00 H new ATOM 0 HG12 VAL A 414 3.604 -0.300 2.000 1.00 0.00 H new ATOM 0 HG13 VAL A 414 1.901 -0.453 1.508 1.00 0.00 H new ATOM 0 HG21 VAL A 414 1.172 -2.509 3.697 1.00 0.00 H new ATOM 0 HG22 VAL A 414 0.682 -2.681 1.995 1.00 0.00 H new ATOM 0 HG23 VAL A 414 1.595 -3.982 2.794 1.00 0.00 H new ATOM 363 N MET A 415 3.160 -5.200 1.108 1.00 0.00 N ATOM 364 CA MET A 415 3.713 -6.537 1.295 1.00 0.00 C ATOM 365 C MET A 415 4.836 -6.824 0.300 1.00 0.00 C ATOM 366 O MET A 415 5.724 -7.631 0.575 1.00 0.00 O ATOM 367 CB MET A 415 2.611 -7.589 1.152 1.00 0.00 C ATOM 368 CG MET A 415 1.908 -7.916 2.459 1.00 0.00 C ATOM 369 SD MET A 415 2.698 -9.268 3.355 1.00 0.00 S ATOM 370 CE MET A 415 2.079 -10.683 2.447 1.00 0.00 C ATOM 0 H MET A 415 2.148 -5.177 0.986 1.00 0.00 H new ATOM 0 HA MET A 415 4.132 -6.584 2.300 1.00 0.00 H new ATOM 0 HB2 MET A 415 1.874 -7.235 0.431 1.00 0.00 H new ATOM 0 HB3 MET A 415 3.043 -8.502 0.743 1.00 0.00 H new ATOM 0 HG2 MET A 415 1.892 -7.028 3.090 1.00 0.00 H new ATOM 0 HG3 MET A 415 0.871 -8.179 2.253 1.00 0.00 H new ATOM 0 HE1 MET A 415 1.787 -11.466 3.147 1.00 0.00 H new ATOM 0 HE2 MET A 415 1.214 -10.385 1.855 1.00 0.00 H new ATOM 0 HE3 MET A 415 2.859 -11.060 1.786 1.00 0.00 H new ATOM 380 N GLU A 416 4.790 -6.168 -0.857 1.00 0.00 N ATOM 381 CA GLU A 416 5.810 -6.374 -1.883 1.00 0.00 C ATOM 382 C GLU A 416 6.546 -5.077 -2.213 1.00 0.00 C ATOM 383 O GLU A 416 7.705 -5.106 -2.628 1.00 0.00 O ATOM 384 CB GLU A 416 5.177 -6.955 -3.150 1.00 0.00 C ATOM 385 CG GLU A 416 5.933 -8.147 -3.714 1.00 0.00 C ATOM 386 CD GLU A 416 7.150 -7.738 -4.519 1.00 0.00 C ATOM 387 OE1 GLU A 416 7.049 -6.766 -5.296 1.00 0.00 O ATOM 388 OE2 GLU A 416 8.205 -8.390 -4.373 1.00 0.00 O ATOM 0 H GLU A 416 4.065 -5.495 -1.107 1.00 0.00 H new ATOM 0 HA GLU A 416 6.539 -7.081 -1.487 1.00 0.00 H new ATOM 0 HB2 GLU A 416 4.153 -7.256 -2.930 1.00 0.00 H new ATOM 0 HB3 GLU A 416 5.124 -6.176 -3.910 1.00 0.00 H new ATOM 0 HG2 GLU A 416 6.245 -8.795 -2.895 1.00 0.00 H new ATOM 0 HG3 GLU A 416 5.264 -8.731 -4.346 1.00 0.00 H new ATOM 395 N CYS A 417 5.879 -3.942 -2.026 1.00 0.00 N ATOM 396 CA CYS A 417 6.495 -2.648 -2.303 1.00 0.00 C ATOM 397 C CYS A 417 7.768 -2.471 -1.483 1.00 0.00 C ATOM 398 O CYS A 417 8.640 -1.675 -1.835 1.00 0.00 O ATOM 399 CB CYS A 417 5.515 -1.511 -1.998 1.00 0.00 C ATOM 400 SG CYS A 417 6.218 0.145 -2.188 1.00 0.00 S ATOM 0 H CYS A 417 4.919 -3.891 -1.686 1.00 0.00 H new ATOM 0 HA CYS A 417 6.754 -2.616 -3.361 1.00 0.00 H new ATOM 0 HB2 CYS A 417 4.651 -1.605 -2.656 1.00 0.00 H new ATOM 0 HB3 CYS A 417 5.151 -1.624 -0.977 1.00 0.00 H new ATOM 0 HG CYS A 417 5.290 0.969 -2.576 1.00 0.00 H new