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 407 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 411 GLN : amide:sc= -0.29 X(o=-0.29,f=0) USER MOD Set 2.1: A 397 CYS SG : rot -138:sc= -3.14! USER MOD Set 2.2: A 400 CYS SG : rot -114:sc= -0.305 USER MOD Set 2.3: A 413 HIS : no HD1:sc= -2.76 K(o=-5.3,f=-13!) USER MOD Set 2.4: A 417 CYS SG : rot -20:sc= 0.908 USER MOD Single : A 396 CYS SG : rot 34:sc= 0.209 USER MOD Single : A 399 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 401 GLN : amide:sc= -0.258 K(o=-0.26,f=-2.4!) 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 409 THR OG1 : rot 180:sc= 0 USER MOD Single : A 415 MET CE :methyl -155:sc= -0.337 (180deg=-1.31) USER MOD ----------------------------------------------------------------- ATOM 54 N PHE A 395 -4.831 5.163 4.342 1.00 0.00 N ATOM 55 CA PHE A 395 -4.620 4.178 3.289 1.00 0.00 C ATOM 56 C PHE A 395 -3.499 4.615 2.351 1.00 0.00 C ATOM 57 O PHE A 395 -3.611 4.492 1.131 1.00 0.00 O ATOM 58 CB PHE A 395 -5.911 3.969 2.495 1.00 0.00 C ATOM 59 CG PHE A 395 -6.961 3.202 3.246 1.00 0.00 C ATOM 60 CD1 PHE A 395 -7.401 3.633 4.488 1.00 0.00 C ATOM 61 CD2 PHE A 395 -7.507 2.047 2.710 1.00 0.00 C ATOM 62 CE1 PHE A 395 -8.365 2.927 5.179 1.00 0.00 C ATOM 63 CE2 PHE A 395 -8.473 1.337 3.397 1.00 0.00 C ATOM 64 CZ PHE A 395 -8.902 1.777 4.634 1.00 0.00 C ATOM 0 HA PHE A 395 -4.331 3.237 3.757 1.00 0.00 H new ATOM 0 HB2 PHE A 395 -6.315 4.941 2.213 1.00 0.00 H new ATOM 0 HB3 PHE A 395 -5.678 3.440 1.571 1.00 0.00 H new ATOM 0 HD1 PHE A 395 -6.985 4.531 4.920 1.00 0.00 H new ATOM 0 HD2 PHE A 395 -7.174 1.698 1.744 1.00 0.00 H new ATOM 0 HE1 PHE A 395 -8.699 3.274 6.146 1.00 0.00 H new ATOM 0 HE2 PHE A 395 -8.892 0.439 2.967 1.00 0.00 H new ATOM 0 HZ PHE A 395 -9.656 1.223 5.174 1.00 0.00 H new ATOM 74 N CYS A 396 -2.418 5.129 2.929 1.00 0.00 N ATOM 75 CA CYS A 396 -1.278 5.587 2.144 1.00 0.00 C ATOM 76 C CYS A 396 -0.040 4.742 2.429 1.00 0.00 C ATOM 77 O CYS A 396 0.340 4.548 3.584 1.00 0.00 O ATOM 78 CB CYS A 396 -0.984 7.058 2.444 1.00 0.00 C ATOM 79 SG CYS A 396 -0.531 7.386 4.163 1.00 0.00 S ATOM 0 H CYS A 396 -2.308 5.239 3.937 1.00 0.00 H new ATOM 0 HA CYS A 396 -1.532 5.480 1.089 1.00 0.00 H new ATOM 0 HB2 CYS A 396 -0.175 7.395 1.796 1.00 0.00 H new ATOM 0 HB3 CYS A 396 -1.863 7.652 2.192 1.00 0.00 H new ATOM 0 HG CYS A 396 0.145 6.380 4.633 1.00 0.00 H new ATOM 85 N CYS A 397 0.585 4.245 1.367 1.00 0.00 N ATOM 86 CA CYS A 397 1.783 3.424 1.497 1.00 0.00 C ATOM 87 C CYS A 397 2.952 4.261 2.019 1.00 0.00 C ATOM 88 O CYS A 397 3.360 5.229 1.382 1.00 0.00 O ATOM 89 CB CYS A 397 2.139 2.802 0.145 1.00 0.00 C ATOM 90 SG CYS A 397 3.600 1.740 0.170 1.00 0.00 S ATOM 0 H CYS A 397 0.281 4.397 0.405 1.00 0.00 H new ATOM 0 HA CYS A 397 1.584 2.626 2.213 1.00 0.00 H new ATOM 0 HB2 CYS A 397 1.288 2.219 -0.208 1.00 0.00 H new ATOM 0 HB3 CYS A 397 2.299 3.602 -0.578 1.00 0.00 H new ATOM 0 HG CYS A 397 4.319 1.966 -0.889 1.00 0.00 H new ATOM 95 N PRO A 398 3.503 3.907 3.195 1.00 0.00 N ATOM 96 CA PRO A 398 4.621 4.645 3.795 1.00 0.00 C ATOM 97 C PRO A 398 5.957 4.376 3.104 1.00 0.00 C ATOM 98 O PRO A 398 6.979 4.955 3.471 1.00 0.00 O ATOM 99 CB PRO A 398 4.651 4.122 5.231 1.00 0.00 C ATOM 100 CG PRO A 398 4.105 2.739 5.137 1.00 0.00 C ATOM 101 CD PRO A 398 3.078 2.770 4.038 1.00 0.00 C ATOM 0 HA PRO A 398 4.481 5.723 3.712 1.00 0.00 H new ATOM 0 HB2 PRO A 398 5.665 4.122 5.632 1.00 0.00 H new ATOM 0 HB3 PRO A 398 4.047 4.743 5.892 1.00 0.00 H new ATOM 0 HG2 PRO A 398 4.895 2.023 4.912 1.00 0.00 H new ATOM 0 HG3 PRO A 398 3.656 2.432 6.082 1.00 0.00 H new ATOM 0 HD2 PRO A 398 3.065 1.837 3.475 1.00 0.00 H new ATOM 0 HD3 PRO A 398 2.073 2.918 4.433 1.00 0.00 H new ATOM 109 N LYS A 399 5.949 3.496 2.107 1.00 0.00 N ATOM 110 CA LYS A 399 7.168 3.160 1.380 1.00 0.00 C ATOM 111 C LYS A 399 7.344 4.051 0.151 1.00 0.00 C ATOM 112 O LYS A 399 8.448 4.515 -0.132 1.00 0.00 O ATOM 113 CB LYS A 399 7.149 1.685 0.963 1.00 0.00 C ATOM 114 CG LYS A 399 8.055 0.802 1.805 1.00 0.00 C ATOM 115 CD LYS A 399 9.483 1.328 1.833 1.00 0.00 C ATOM 116 CE LYS A 399 9.823 1.947 3.179 1.00 0.00 C ATOM 117 NZ LYS A 399 10.518 0.981 4.076 1.00 0.00 N ATOM 0 H LYS A 399 5.115 3.005 1.785 1.00 0.00 H new ATOM 0 HA LYS A 399 8.013 3.332 2.046 1.00 0.00 H new ATOM 0 HB2 LYS A 399 6.127 1.311 1.029 1.00 0.00 H new ATOM 0 HB3 LYS A 399 7.450 1.608 -0.082 1.00 0.00 H new ATOM 0 HG2 LYS A 399 7.667 0.747 2.822 1.00 0.00 H new ATOM 0 HG3 LYS A 399 8.048 -0.212 1.406 1.00 0.00 H new ATOM 0 HD2 LYS A 399 10.176 0.514 1.620 1.00 0.00 H new ATOM 0 HD3 LYS A 399 9.614 2.071 1.046 1.00 0.00 H new ATOM 0 HE2 LYS A 399 10.456 2.821 3.027 1.00 0.00 H new ATOM 0 HE3 LYS A 399 8.909 2.295 3.660 1.00 0.00 H new ATOM 0 HZ1 LYS A 399 10.732 1.442 4.983 1.00 0.00 H new ATOM 0 HZ2 LYS A 399 9.904 0.158 4.242 1.00 0.00 H new ATOM 0 HZ3 LYS A 399 11.403 0.668 3.629 1.00 0.00 H new ATOM 131 N CYS A 400 6.254 4.285 -0.578 1.00 0.00 N ATOM 132 CA CYS A 400 6.309 5.119 -1.776 1.00 0.00 C ATOM 133 C CYS A 400 5.150 6.117 -1.828 1.00 0.00 C ATOM 134 O CYS A 400 4.954 6.795 -2.837 1.00 0.00 O ATOM 135 CB CYS A 400 6.299 4.244 -3.030 1.00 0.00 C ATOM 136 SG CYS A 400 4.770 3.309 -3.263 1.00 0.00 S ATOM 0 H CYS A 400 5.330 3.912 -0.362 1.00 0.00 H new ATOM 0 HA CYS A 400 7.238 5.688 -1.737 1.00 0.00 H new ATOM 0 HB2 CYS A 400 6.463 4.876 -3.903 1.00 0.00 H new ATOM 0 HB3 CYS A 400 7.135 3.547 -2.980 1.00 0.00 H new ATOM 0 HG CYS A 400 5.017 2.038 -3.147 1.00 0.00 H new ATOM 141 N GLN A 401 4.387 6.210 -0.742 1.00 0.00 N ATOM 142 CA GLN A 401 3.255 7.134 -0.676 1.00 0.00 C ATOM 143 C GLN A 401 2.152 6.740 -1.658 1.00 0.00 C ATOM 144 O GLN A 401 1.270 7.543 -1.963 1.00 0.00 O ATOM 145 CB GLN A 401 3.720 8.564 -0.964 1.00 0.00 C ATOM 146 CG GLN A 401 4.978 8.960 -0.205 1.00 0.00 C ATOM 147 CD GLN A 401 4.714 10.009 0.859 1.00 0.00 C ATOM 148 OE1 GLN A 401 3.683 10.681 0.843 1.00 0.00 O ATOM 149 NE2 GLN A 401 5.649 10.155 1.790 1.00 0.00 N ATOM 0 H GLN A 401 4.531 5.658 0.104 1.00 0.00 H new ATOM 0 HA GLN A 401 2.845 7.083 0.333 1.00 0.00 H new ATOM 0 HB2 GLN A 401 3.903 8.669 -2.033 1.00 0.00 H new ATOM 0 HB3 GLN A 401 2.918 9.256 -0.708 1.00 0.00 H new ATOM 0 HG2 GLN A 401 5.409 8.075 0.262 1.00 0.00 H new ATOM 0 HG3 GLN A 401 5.718 9.341 -0.909 1.00 0.00 H new ATOM 0 HE21 GLN A 401 6.489 9.576 1.765 1.00 0.00 H new ATOM 0 HE22 GLN A 401 5.528 10.846 2.531 1.00 0.00 H new ATOM 158 N TYR A 402 2.203 5.505 -2.148 1.00 0.00 N ATOM 159 CA TYR A 402 1.201 5.016 -3.091 1.00 0.00 C ATOM 160 C TYR A 402 -0.182 4.982 -2.443 1.00 0.00 C ATOM 161 O TYR A 402 -0.325 4.604 -1.279 1.00 0.00 O ATOM 162 CB TYR A 402 1.589 3.620 -3.596 1.00 0.00 C ATOM 163 CG TYR A 402 0.452 2.857 -4.244 1.00 0.00 C ATOM 164 CD1 TYR A 402 0.128 3.058 -5.579 1.00 0.00 C ATOM 165 CD2 TYR A 402 -0.296 1.939 -3.516 1.00 0.00 C ATOM 166 CE1 TYR A 402 -0.911 2.364 -6.173 1.00 0.00 C ATOM 167 CE2 TYR A 402 -1.335 1.242 -4.103 1.00 0.00 C ATOM 168 CZ TYR A 402 -1.638 1.458 -5.430 1.00 0.00 C ATOM 169 OH TYR A 402 -2.673 0.766 -6.017 1.00 0.00 O ATOM 0 H TYR A 402 2.925 4.826 -1.909 1.00 0.00 H new ATOM 0 HA TYR A 402 1.162 5.700 -3.939 1.00 0.00 H new ATOM 0 HB2 TYR A 402 2.402 3.719 -4.315 1.00 0.00 H new ATOM 0 HB3 TYR A 402 1.973 3.037 -2.759 1.00 0.00 H new ATOM 0 HD1 TYR A 402 0.696 3.767 -6.163 1.00 0.00 H new ATOM 0 HD2 TYR A 402 -0.062 1.768 -2.476 1.00 0.00 H new ATOM 0 HE1 TYR A 402 -1.151 2.531 -7.213 1.00 0.00 H new ATOM 0 HE2 TYR A 402 -1.907 0.531 -3.525 1.00 0.00 H new ATOM 0 HH TYR A 402 -3.082 0.167 -5.358 1.00 0.00 H new ATOM 179 N GLN A 403 -1.197 5.375 -3.206 1.00 0.00 N ATOM 180 CA GLN A 403 -2.569 5.387 -2.708 1.00 0.00 C ATOM 181 C GLN A 403 -3.262 4.061 -3.003 1.00 0.00 C ATOM 182 O GLN A 403 -2.990 3.421 -4.019 1.00 0.00 O ATOM 183 CB GLN A 403 -3.353 6.539 -3.340 1.00 0.00 C ATOM 184 CG GLN A 403 -2.986 7.904 -2.779 1.00 0.00 C ATOM 185 CD GLN A 403 -4.179 8.832 -2.680 1.00 0.00 C ATOM 186 OE1 GLN A 403 -4.928 8.798 -1.704 1.00 0.00 O ATOM 187 NE2 GLN A 403 -4.364 9.670 -3.694 1.00 0.00 N ATOM 0 H GLN A 403 -1.096 5.689 -4.171 1.00 0.00 H new ATOM 0 HA GLN A 403 -2.538 5.529 -1.628 1.00 0.00 H new ATOM 0 HB2 GLN A 403 -3.179 6.539 -4.416 1.00 0.00 H new ATOM 0 HB3 GLN A 403 -4.419 6.368 -3.189 1.00 0.00 H new ATOM 0 HG2 GLN A 403 -2.544 7.780 -1.790 1.00 0.00 H new ATOM 0 HG3 GLN A 403 -2.226 8.361 -3.413 1.00 0.00 H new ATOM 0 HE21 GLN A 403 -3.719 9.665 -4.484 1.00 0.00 H new ATOM 0 HE22 GLN A 403 -5.151 10.318 -3.683 1.00 0.00 H new ATOM 196 N ALA A 404 -4.157 3.651 -2.110 1.00 0.00 N ATOM 197 CA ALA A 404 -4.884 2.399 -2.278 1.00 0.00 C ATOM 198 C ALA A 404 -6.391 2.610 -2.158 1.00 0.00 C ATOM 199 O ALA A 404 -6.848 3.444 -1.376 1.00 0.00 O ATOM 200 CB ALA A 404 -4.411 1.383 -1.256 1.00 0.00 C ATOM 0 H ALA A 404 -4.396 4.167 -1.263 1.00 0.00 H new ATOM 0 HA ALA A 404 -4.680 2.021 -3.280 1.00 0.00 H new ATOM 0 HB1 ALA A 404 -4.960 0.451 -1.389 1.00 0.00 H new ATOM 0 HB2 ALA A 404 -3.345 1.199 -1.392 1.00 0.00 H new ATOM 0 HB3 ALA A 404 -4.588 1.768 -0.252 1.00 0.00 H new ATOM 206 N PRO A 405 -7.187 1.851 -2.932 1.00 0.00 N ATOM 207 CA PRO A 405 -8.646 1.956 -2.907 1.00 0.00 C ATOM 208 C PRO A 405 -9.261 1.256 -1.699 1.00 0.00 C ATOM 209 O PRO A 405 -10.408 1.517 -1.334 1.00 0.00 O ATOM 210 CB PRO A 405 -9.063 1.258 -4.199 1.00 0.00 C ATOM 211 CG PRO A 405 -8.002 0.236 -4.429 1.00 0.00 C ATOM 212 CD PRO A 405 -6.725 0.828 -3.893 1.00 0.00 C ATOM 0 HA PRO A 405 -8.982 2.990 -2.832 1.00 0.00 H new ATOM 0 HB2 PRO A 405 -10.045 0.796 -4.101 1.00 0.00 H new ATOM 0 HB3 PRO A 405 -9.123 1.962 -5.029 1.00 0.00 H new ATOM 0 HG2 PRO A 405 -8.243 -0.697 -3.919 1.00 0.00 H new ATOM 0 HG3 PRO A 405 -7.908 0.004 -5.490 1.00 0.00 H new ATOM 0 HD2 PRO A 405 -6.107 0.073 -3.407 1.00 0.00 H new ATOM 0 HD3 PRO A 405 -6.124 1.269 -4.688 1.00 0.00 H new ATOM 220 N ASP A 406 -8.492 0.364 -1.079 1.00 0.00 N ATOM 221 CA ASP A 406 -8.961 -0.372 0.086 1.00 0.00 C ATOM 222 C ASP A 406 -7.791 -0.726 0.996 1.00 0.00 C ATOM 223 O ASP A 406 -6.674 -0.245 0.801 1.00 0.00 O ATOM 224 CB ASP A 406 -9.692 -1.645 -0.345 1.00 0.00 C ATOM 225 CG ASP A 406 -10.895 -1.944 0.528 1.00 0.00 C ATOM 226 OD1 ASP A 406 -10.859 -1.594 1.727 1.00 0.00 O ATOM 227 OD2 ASP A 406 -11.872 -2.528 0.014 1.00 0.00 O ATOM 0 H ASP A 406 -7.541 0.135 -1.367 1.00 0.00 H new ATOM 0 HA ASP A 406 -9.656 0.262 0.636 1.00 0.00 H new ATOM 0 HB2 ASP A 406 -10.015 -1.542 -1.381 1.00 0.00 H new ATOM 0 HB3 ASP A 406 -9.001 -2.487 -0.308 1.00 0.00 H new ATOM 232 N MET A 407 -8.051 -1.564 1.991 1.00 0.00 N ATOM 233 CA MET A 407 -7.012 -1.971 2.926 1.00 0.00 C ATOM 234 C MET A 407 -6.302 -3.231 2.441 1.00 0.00 C ATOM 235 O MET A 407 -5.095 -3.384 2.628 1.00 0.00 O ATOM 236 CB MET A 407 -7.607 -2.207 4.315 1.00 0.00 C ATOM 237 CG MET A 407 -6.637 -1.919 5.449 1.00 0.00 C ATOM 238 SD MET A 407 -7.284 -2.412 7.058 1.00 0.00 S ATOM 239 CE MET A 407 -5.764 -2.661 7.972 1.00 0.00 C ATOM 0 H MET A 407 -8.968 -1.973 2.171 1.00 0.00 H new ATOM 0 HA MET A 407 -6.280 -1.166 2.986 1.00 0.00 H new ATOM 0 HB2 MET A 407 -8.490 -1.579 4.435 1.00 0.00 H new ATOM 0 HB3 MET A 407 -7.940 -3.242 4.387 1.00 0.00 H new ATOM 0 HG2 MET A 407 -5.700 -2.443 5.262 1.00 0.00 H new ATOM 0 HG3 MET A 407 -6.408 -0.853 5.465 1.00 0.00 H new ATOM 0 HE1 MET A 407 -5.998 -2.970 8.991 1.00 0.00 H new ATOM 0 HE2 MET A 407 -5.170 -3.434 7.486 1.00 0.00 H new ATOM 0 HE3 MET A 407 -5.198 -1.730 7.997 1.00 0.00 H new ATOM 249 N ASP A 408 -7.056 -4.132 1.818 1.00 0.00 N ATOM 250 CA ASP A 408 -6.490 -5.376 1.310 1.00 0.00 C ATOM 251 C ASP A 408 -5.461 -5.096 0.222 1.00 0.00 C ATOM 252 O ASP A 408 -4.307 -5.513 0.324 1.00 0.00 O ATOM 253 CB ASP A 408 -7.596 -6.282 0.766 1.00 0.00 C ATOM 254 CG ASP A 408 -8.441 -6.889 1.868 1.00 0.00 C ATOM 255 OD1 ASP A 408 -9.321 -6.180 2.400 1.00 0.00 O ATOM 256 OD2 ASP A 408 -8.223 -8.073 2.199 1.00 0.00 O ATOM 0 H ASP A 408 -8.057 -4.024 1.654 1.00 0.00 H new ATOM 0 HA ASP A 408 -5.992 -5.885 2.135 1.00 0.00 H new ATOM 0 HB2 ASP A 408 -8.236 -5.707 0.096 1.00 0.00 H new ATOM 0 HB3 ASP A 408 -7.149 -7.080 0.173 1.00 0.00 H new ATOM 261 N THR A 409 -5.881 -4.381 -0.816 1.00 0.00 N ATOM 262 CA THR A 409 -4.987 -4.040 -1.916 1.00 0.00 C ATOM 263 C THR A 409 -3.799 -3.238 -1.402 1.00 0.00 C ATOM 264 O THR A 409 -2.673 -3.399 -1.874 1.00 0.00 O ATOM 265 CB THR A 409 -5.736 -3.244 -2.986 1.00 0.00 C ATOM 266 OG1 THR A 409 -6.927 -3.910 -3.364 1.00 0.00 O ATOM 267 CG2 THR A 409 -4.920 -3.015 -4.241 1.00 0.00 C ATOM 0 H THR A 409 -6.832 -4.027 -0.919 1.00 0.00 H new ATOM 0 HA THR A 409 -4.620 -4.964 -2.362 1.00 0.00 H new ATOM 0 HB THR A 409 -5.952 -2.278 -2.530 1.00 0.00 H new ATOM 0 HG1 THR A 409 -7.393 -3.385 -4.048 1.00 0.00 H new ATOM 0 HG21 THR A 409 -5.509 -2.445 -4.959 1.00 0.00 H new ATOM 0 HG22 THR A 409 -4.016 -2.460 -3.991 1.00 0.00 H new ATOM 0 HG23 THR A 409 -4.647 -3.976 -4.677 1.00 0.00 H new ATOM 275 N LEU A 410 -4.060 -2.378 -0.423 1.00 0.00 N ATOM 276 CA LEU A 410 -3.016 -1.554 0.169 1.00 0.00 C ATOM 277 C LEU A 410 -1.984 -2.425 0.876 1.00 0.00 C ATOM 278 O LEU A 410 -0.780 -2.235 0.710 1.00 0.00 O ATOM 279 CB LEU A 410 -3.621 -0.560 1.161 1.00 0.00 C ATOM 280 CG LEU A 410 -2.609 0.325 1.891 1.00 0.00 C ATOM 281 CD1 LEU A 410 -2.309 1.575 1.079 1.00 0.00 C ATOM 282 CD2 LEU A 410 -3.126 0.696 3.272 1.00 0.00 C ATOM 0 H LEU A 410 -4.987 -2.235 -0.023 1.00 0.00 H new ATOM 0 HA LEU A 410 -2.522 -1.002 -0.631 1.00 0.00 H new ATOM 0 HB2 LEU A 410 -4.322 0.081 0.627 1.00 0.00 H new ATOM 0 HB3 LEU A 410 -4.197 -1.115 1.902 1.00 0.00 H new ATOM 0 HG LEU A 410 -1.682 -0.237 2.010 1.00 0.00 H new ATOM 0 HD11 LEU A 410 -1.587 2.192 1.614 1.00 0.00 H new ATOM 0 HD12 LEU A 410 -1.896 1.290 0.112 1.00 0.00 H new ATOM 0 HD13 LEU A 410 -3.229 2.140 0.928 1.00 0.00 H new ATOM 0 HD21 LEU A 410 -2.394 1.326 3.778 1.00 0.00 H new ATOM 0 HD22 LEU A 410 -4.066 1.239 3.175 1.00 0.00 H new ATOM 0 HD23 LEU A 410 -3.289 -0.210 3.855 1.00 0.00 H new ATOM 294 N GLN A 411 -2.467 -3.381 1.666 1.00 0.00 N ATOM 295 CA GLN A 411 -1.586 -4.282 2.400 1.00 0.00 C ATOM 296 C GLN A 411 -0.734 -5.106 1.442 1.00 0.00 C ATOM 297 O GLN A 411 0.455 -5.320 1.679 1.00 0.00 O ATOM 298 CB GLN A 411 -2.405 -5.208 3.303 1.00 0.00 C ATOM 299 CG GLN A 411 -1.808 -5.391 4.689 1.00 0.00 C ATOM 300 CD GLN A 411 -2.395 -4.434 5.707 1.00 0.00 C ATOM 301 OE1 GLN A 411 -2.931 -4.853 6.733 1.00 0.00 O ATOM 302 NE2 GLN A 411 -2.297 -3.140 5.428 1.00 0.00 N ATOM 0 H GLN A 411 -3.462 -3.551 1.813 1.00 0.00 H new ATOM 0 HA GLN A 411 -0.923 -3.679 3.020 1.00 0.00 H new ATOM 0 HB2 GLN A 411 -3.414 -4.807 3.401 1.00 0.00 H new ATOM 0 HB3 GLN A 411 -2.495 -6.183 2.824 1.00 0.00 H new ATOM 0 HG2 GLN A 411 -1.975 -6.416 5.020 1.00 0.00 H new ATOM 0 HG3 GLN A 411 -0.729 -5.245 4.638 1.00 0.00 H new ATOM 0 HE21 GLN A 411 -1.844 -2.837 4.566 1.00 0.00 H new ATOM 0 HE22 GLN A 411 -2.674 -2.449 6.076 1.00 0.00 H new ATOM 311 N ILE A 412 -1.350 -5.560 0.358 1.00 0.00 N ATOM 312 CA ILE A 412 -0.647 -6.355 -0.639 1.00 0.00 C ATOM 313 C ILE A 412 0.395 -5.510 -1.363 1.00 0.00 C ATOM 314 O ILE A 412 1.445 -6.007 -1.767 1.00 0.00 O ATOM 315 CB ILE A 412 -1.623 -6.959 -1.669 1.00 0.00 C ATOM 316 CG1 ILE A 412 -2.716 -7.758 -0.958 1.00 0.00 C ATOM 317 CG2 ILE A 412 -0.877 -7.840 -2.660 1.00 0.00 C ATOM 318 CD1 ILE A 412 -3.988 -7.893 -1.766 1.00 0.00 C ATOM 0 H ILE A 412 -2.334 -5.391 0.147 1.00 0.00 H new ATOM 0 HA ILE A 412 -0.150 -7.170 -0.112 1.00 0.00 H new ATOM 0 HB ILE A 412 -2.092 -6.145 -2.221 1.00 0.00 H new ATOM 0 HG12 ILE A 412 -2.335 -8.753 -0.726 1.00 0.00 H new ATOM 0 HG13 ILE A 412 -2.948 -7.276 -0.008 1.00 0.00 H new ATOM 0 HG21 ILE A 412 -1.582 -8.257 -3.379 1.00 0.00 H new ATOM 0 HG22 ILE A 412 -0.132 -7.244 -3.187 1.00 0.00 H new ATOM 0 HG23 ILE A 412 -0.382 -8.651 -2.125 1.00 0.00 H new ATOM 0 HD11 ILE A 412 -4.719 -8.471 -1.200 1.00 0.00 H new ATOM 0 HD12 ILE A 412 -4.393 -6.903 -1.976 1.00 0.00 H new ATOM 0 HD13 ILE A 412 -3.770 -8.402 -2.705 1.00 0.00 H new ATOM 330 N HIS A 413 0.097 -4.228 -1.520 1.00 0.00 N ATOM 331 CA HIS A 413 1.013 -3.314 -2.184 1.00 0.00 C ATOM 332 C HIS A 413 2.275 -3.115 -1.348 1.00 0.00 C ATOM 333 O HIS A 413 3.387 -3.121 -1.874 1.00 0.00 O ATOM 334 CB HIS A 413 0.329 -1.966 -2.435 1.00 0.00 C ATOM 335 CG HIS A 413 1.250 -0.913 -2.974 1.00 0.00 C ATOM 336 ND1 HIS A 413 1.498 -0.722 -4.314 1.00 0.00 N ATOM 337 CD2 HIS A 413 1.990 0.018 -2.320 1.00 0.00 C ATOM 338 CE1 HIS A 413 2.363 0.295 -4.432 1.00 0.00 C ATOM 339 NE2 HIS A 413 2.692 0.780 -3.249 1.00 0.00 N ATOM 0 H HIS A 413 -0.770 -3.799 -1.197 1.00 0.00 H new ATOM 0 HA HIS A 413 1.298 -3.749 -3.142 1.00 0.00 H new ATOM 0 HB2 HIS A 413 -0.493 -2.111 -3.136 1.00 0.00 H new ATOM 0 HB3 HIS A 413 -0.108 -1.611 -1.501 1.00 0.00 H new ATOM 0 HD2 HIS A 413 2.028 0.147 -1.248 1.00 0.00 H new ATOM 0 HE1 HIS A 413 2.741 0.669 -5.372 1.00 0.00 H new ATOM 0 HE2 HIS A 413 3.329 1.553 -3.056 1.00 0.00 H new ATOM 347 N VAL A 414 2.091 -2.925 -0.044 1.00 0.00 N ATOM 348 CA VAL A 414 3.211 -2.704 0.866 1.00 0.00 C ATOM 349 C VAL A 414 4.018 -3.972 1.117 1.00 0.00 C ATOM 350 O VAL A 414 5.247 -3.932 1.169 1.00 0.00 O ATOM 351 CB VAL A 414 2.738 -2.147 2.221 1.00 0.00 C ATOM 352 CG1 VAL A 414 2.322 -0.690 2.085 1.00 0.00 C ATOM 353 CG2 VAL A 414 1.600 -2.984 2.787 1.00 0.00 C ATOM 0 H VAL A 414 1.176 -2.920 0.406 1.00 0.00 H new ATOM 0 HA VAL A 414 3.851 -1.974 0.371 1.00 0.00 H new ATOM 0 HB VAL A 414 3.573 -2.201 2.920 1.00 0.00 H new ATOM 0 HG11 VAL A 414 1.991 -0.314 3.053 1.00 0.00 H new ATOM 0 HG12 VAL A 414 3.170 -0.100 1.738 1.00 0.00 H new ATOM 0 HG13 VAL A 414 1.506 -0.610 1.366 1.00 0.00 H new ATOM 0 HG21 VAL A 414 1.285 -2.569 3.744 1.00 0.00 H new ATOM 0 HG22 VAL A 414 0.760 -2.973 2.092 1.00 0.00 H new ATOM 0 HG23 VAL A 414 1.939 -4.010 2.930 1.00 0.00 H new ATOM 363 N MET A 415 3.330 -5.093 1.288 1.00 0.00 N ATOM 364 CA MET A 415 4.003 -6.363 1.554 1.00 0.00 C ATOM 365 C MET A 415 5.065 -6.663 0.497 1.00 0.00 C ATOM 366 O MET A 415 6.021 -7.392 0.760 1.00 0.00 O ATOM 367 CB MET A 415 2.989 -7.508 1.632 1.00 0.00 C ATOM 368 CG MET A 415 2.412 -7.916 0.288 1.00 0.00 C ATOM 369 SD MET A 415 1.482 -9.459 0.369 1.00 0.00 S ATOM 370 CE MET A 415 2.753 -10.591 0.927 1.00 0.00 C ATOM 0 H MET A 415 2.312 -5.152 1.248 1.00 0.00 H new ATOM 0 HA MET A 415 4.504 -6.275 2.518 1.00 0.00 H new ATOM 0 HB2 MET A 415 3.469 -8.374 2.088 1.00 0.00 H new ATOM 0 HB3 MET A 415 2.173 -7.212 2.291 1.00 0.00 H new ATOM 0 HG2 MET A 415 1.761 -7.123 -0.079 1.00 0.00 H new ATOM 0 HG3 MET A 415 3.222 -8.022 -0.433 1.00 0.00 H new ATOM 0 HE1 MET A 415 2.500 -11.604 0.615 1.00 0.00 H new ATOM 0 HE2 MET A 415 3.711 -10.305 0.492 1.00 0.00 H new ATOM 0 HE3 MET A 415 2.822 -10.553 2.014 1.00 0.00 H new ATOM 380 N GLU A 416 4.896 -6.100 -0.696 1.00 0.00 N ATOM 381 CA GLU A 416 5.849 -6.320 -1.780 1.00 0.00 C ATOM 382 C GLU A 416 6.572 -5.029 -2.159 1.00 0.00 C ATOM 383 O GLU A 416 7.704 -5.066 -2.642 1.00 0.00 O ATOM 384 CB GLU A 416 5.138 -6.904 -3.003 1.00 0.00 C ATOM 385 CG GLU A 416 5.809 -8.149 -3.560 1.00 0.00 C ATOM 386 CD GLU A 416 5.454 -8.404 -5.011 1.00 0.00 C ATOM 387 OE1 GLU A 416 4.279 -8.195 -5.381 1.00 0.00 O ATOM 388 OE2 GLU A 416 6.351 -8.811 -5.779 1.00 0.00 O ATOM 0 H GLU A 416 4.113 -5.492 -0.936 1.00 0.00 H new ATOM 0 HA GLU A 416 6.595 -7.032 -1.427 1.00 0.00 H new ATOM 0 HB2 GLU A 416 4.110 -7.145 -2.734 1.00 0.00 H new ATOM 0 HB3 GLU A 416 5.094 -6.145 -3.784 1.00 0.00 H new ATOM 0 HG2 GLU A 416 6.890 -8.047 -3.467 1.00 0.00 H new ATOM 0 HG3 GLU A 416 5.518 -9.012 -2.962 1.00 0.00 H new ATOM 395 N CYS A 417 5.923 -3.890 -1.936 1.00 0.00 N ATOM 396 CA CYS A 417 6.527 -2.600 -2.256 1.00 0.00 C ATOM 397 C CYS A 417 7.755 -2.355 -1.389 1.00 0.00 C ATOM 398 O CYS A 417 8.648 -1.595 -1.763 1.00 0.00 O ATOM 399 CB CYS A 417 5.519 -1.465 -2.065 1.00 0.00 C ATOM 400 SG CYS A 417 6.194 0.183 -2.383 1.00 0.00 S ATOM 0 H CYS A 417 4.986 -3.833 -1.538 1.00 0.00 H new ATOM 0 HA CYS A 417 6.832 -2.622 -3.302 1.00 0.00 H new ATOM 0 HB2 CYS A 417 4.670 -1.632 -2.728 1.00 0.00 H new ATOM 0 HB3 CYS A 417 5.138 -1.499 -1.044 1.00 0.00 H new ATOM 0 HG CYS A 417 7.491 0.143 -2.303 1.00 0.00 H new