USER MOD reduce.3.24.130724 H: found=0, std=0, add=161, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 159 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 28 CYS SG : rot 180:sc= -1.58 USER MOD Set 1.2: A 32 GLN : amide:sc= -1.97 K(o=-3.6,f=-6.1!) USER MOD Set 2.1: A 24 THR OG1 : rot 171:sc= 0.266 USER MOD Set 2.2: A 27 GLN : amide:sc= -0.777 K(o=-0.51,f=-1.7!) USER MOD Set 3.1: A 15 CYS SG : rot -144:sc= -1.11 USER MOD Set 3.2: A 18 CYS SG : rot 180:sc= 0.159 USER MOD Set 3.3: A 31 HIS : no HD1:sc= -1.01 X(o=-2,f=-1.6) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= -0.022 (180deg=-0.022) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.371 X(o=-0.37,f=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 99 N LYS A 11 -2.527 -10.305 -2.636 1.00 0.00 N ATOM 100 CA LYS A 11 -3.459 -9.186 -2.555 1.00 0.00 C ATOM 101 C LYS A 11 -3.779 -8.643 -3.944 1.00 0.00 C ATOM 102 O LYS A 11 -3.058 -8.883 -4.912 1.00 0.00 O ATOM 103 CB LYS A 11 -2.876 -8.072 -1.682 1.00 0.00 C ATOM 104 CG LYS A 11 -3.244 -8.195 -0.214 1.00 0.00 C ATOM 105 CD LYS A 11 -2.424 -7.248 0.647 1.00 0.00 C ATOM 106 CE LYS A 11 -2.793 -7.371 2.118 1.00 0.00 C ATOM 107 NZ LYS A 11 -1.664 -6.984 3.007 1.00 0.00 N ATOM 0 HA LYS A 11 -4.383 -9.547 -2.103 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.790 -8.078 -1.778 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.224 -7.109 -2.056 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.305 -7.980 -0.084 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.084 -9.221 0.118 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -1.363 -7.463 0.518 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -2.584 -6.222 0.315 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -3.655 -6.739 2.330 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -3.089 -8.398 2.333 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.955 -7.081 4.001 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.849 -7.603 2.823 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.397 -5.996 2.820 1.00 0.00 H new ATOM 121 N PRO A 12 -4.886 -7.892 -4.045 1.00 0.00 N ATOM 122 CA PRO A 12 -5.326 -7.297 -5.311 1.00 0.00 C ATOM 123 C PRO A 12 -4.404 -6.176 -5.776 1.00 0.00 C ATOM 124 O PRO A 12 -4.379 -5.828 -6.957 1.00 0.00 O ATOM 125 CB PRO A 12 -6.715 -6.745 -4.980 1.00 0.00 C ATOM 126 CG PRO A 12 -6.685 -6.501 -3.511 1.00 0.00 C ATOM 127 CD PRO A 12 -5.793 -7.565 -2.932 1.00 0.00 C ATOM 0 HA PRO A 12 -5.324 -8.022 -6.125 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -6.917 -5.826 -5.530 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -7.497 -7.455 -5.248 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.300 -5.506 -3.289 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.687 -6.558 -3.086 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -5.247 -7.202 -2.062 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -6.363 -8.436 -2.609 1.00 0.00 H new ATOM 135 N PHE A 13 -3.646 -5.613 -4.840 1.00 0.00 N ATOM 136 CA PHE A 13 -2.722 -4.530 -5.155 1.00 0.00 C ATOM 137 C PHE A 13 -1.534 -4.533 -4.197 1.00 0.00 C ATOM 138 O PHE A 13 -1.688 -4.299 -2.998 1.00 0.00 O ATOM 139 CB PHE A 13 -3.442 -3.181 -5.088 1.00 0.00 C ATOM 140 CG PHE A 13 -4.607 -3.077 -6.030 1.00 0.00 C ATOM 141 CD1 PHE A 13 -5.844 -3.596 -5.682 1.00 0.00 C ATOM 142 CD2 PHE A 13 -4.466 -2.460 -7.262 1.00 0.00 C ATOM 143 CE1 PHE A 13 -6.918 -3.501 -6.547 1.00 0.00 C ATOM 144 CE2 PHE A 13 -5.536 -2.362 -8.131 1.00 0.00 C ATOM 145 CZ PHE A 13 -6.764 -2.883 -7.773 1.00 0.00 C ATOM 0 H PHE A 13 -3.654 -5.889 -3.858 1.00 0.00 H new ATOM 0 HA PHE A 13 -2.350 -4.686 -6.168 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.793 -3.015 -4.069 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -2.730 -2.387 -5.313 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -5.970 -4.080 -4.725 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -3.508 -2.050 -7.547 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -7.877 -3.910 -6.265 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -5.412 -1.879 -9.089 1.00 0.00 H new ATOM 0 HZ PHE A 13 -7.602 -2.807 -8.450 1.00 0.00 H new ATOM 155 N LYS A 14 -0.349 -4.799 -4.734 1.00 0.00 N ATOM 156 CA LYS A 14 0.867 -4.833 -3.929 1.00 0.00 C ATOM 157 C LYS A 14 1.995 -4.069 -4.616 1.00 0.00 C ATOM 158 O LYS A 14 1.970 -3.863 -5.830 1.00 0.00 O ATOM 159 CB LYS A 14 1.296 -6.280 -3.676 1.00 0.00 C ATOM 160 CG LYS A 14 1.368 -7.122 -4.938 1.00 0.00 C ATOM 161 CD LYS A 14 2.753 -7.072 -5.563 1.00 0.00 C ATOM 162 CE LYS A 14 2.973 -8.231 -6.523 1.00 0.00 C ATOM 163 NZ LYS A 14 2.310 -7.998 -7.836 1.00 0.00 N ATOM 0 H LYS A 14 -0.204 -4.995 -5.725 1.00 0.00 H new ATOM 0 HA LYS A 14 0.655 -4.352 -2.974 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.273 -6.281 -3.192 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.595 -6.742 -2.981 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.111 -8.155 -4.703 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.630 -6.766 -5.657 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.880 -6.129 -6.094 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.509 -7.100 -4.778 1.00 0.00 H new ATOM 0 HE2 LYS A 14 4.042 -8.377 -6.677 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.587 -9.149 -6.079 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.484 -8.810 -8.462 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.286 -7.884 -7.693 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.696 -7.137 -8.272 1.00 0.00 H new ATOM 177 N CYS A 15 2.984 -3.654 -3.833 1.00 0.00 N ATOM 178 CA CYS A 15 4.123 -2.914 -4.364 1.00 0.00 C ATOM 179 C CYS A 15 4.876 -3.746 -5.399 1.00 0.00 C ATOM 180 O CYS A 15 4.920 -4.972 -5.310 1.00 0.00 O ATOM 181 CB CYS A 15 5.069 -2.509 -3.232 1.00 0.00 C ATOM 182 SG CYS A 15 6.438 -1.429 -3.758 1.00 0.00 S ATOM 0 H CYS A 15 3.020 -3.818 -2.827 1.00 0.00 H new ATOM 0 HA CYS A 15 3.745 -2.015 -4.850 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.495 -1.999 -2.458 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.484 -3.410 -2.780 1.00 0.00 H new ATOM 0 HG CYS A 15 7.507 -1.720 -3.078 1.00 0.00 H new ATOM 187 N GLU A 16 5.468 -3.069 -6.378 1.00 0.00 N ATOM 188 CA GLU A 16 6.219 -3.745 -7.428 1.00 0.00 C ATOM 189 C GLU A 16 7.699 -3.837 -7.066 1.00 0.00 C ATOM 190 O GLU A 16 8.417 -4.702 -7.566 1.00 0.00 O ATOM 191 CB GLU A 16 6.053 -3.009 -8.760 1.00 0.00 C ATOM 192 CG GLU A 16 7.058 -1.888 -8.965 1.00 0.00 C ATOM 193 CD GLU A 16 7.030 -1.330 -10.374 1.00 0.00 C ATOM 194 OE1 GLU A 16 6.994 -2.133 -11.330 1.00 0.00 O ATOM 195 OE2 GLU A 16 7.044 -0.090 -10.521 1.00 0.00 O ATOM 0 H GLU A 16 5.442 -2.053 -6.465 1.00 0.00 H new ATOM 0 HA GLU A 16 5.824 -4.756 -7.528 1.00 0.00 H new ATOM 0 HB2 GLU A 16 6.149 -3.725 -9.576 1.00 0.00 H new ATOM 0 HB3 GLU A 16 5.045 -2.597 -8.815 1.00 0.00 H new ATOM 0 HG2 GLU A 16 6.851 -1.086 -8.256 1.00 0.00 H new ATOM 0 HG3 GLU A 16 8.059 -2.258 -8.745 1.00 0.00 H new ATOM 202 N GLU A 17 8.145 -2.939 -6.195 1.00 0.00 N ATOM 203 CA GLU A 17 9.539 -2.918 -5.767 1.00 0.00 C ATOM 204 C GLU A 17 9.845 -4.099 -4.850 1.00 0.00 C ATOM 205 O GLU A 17 10.730 -4.906 -5.133 1.00 0.00 O ATOM 206 CB GLU A 17 9.856 -1.605 -5.048 1.00 0.00 C ATOM 207 CG GLU A 17 10.007 -0.418 -5.986 1.00 0.00 C ATOM 208 CD GLU A 17 11.336 -0.417 -6.716 1.00 0.00 C ATOM 209 OE1 GLU A 17 11.971 -1.489 -6.795 1.00 0.00 O ATOM 210 OE2 GLU A 17 11.741 0.657 -7.208 1.00 0.00 O ATOM 0 H GLU A 17 7.562 -2.217 -5.772 1.00 0.00 H new ATOM 0 HA GLU A 17 10.166 -2.998 -6.655 1.00 0.00 H new ATOM 0 HB2 GLU A 17 9.063 -1.392 -4.331 1.00 0.00 H new ATOM 0 HB3 GLU A 17 10.777 -1.726 -4.478 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.196 -0.430 -6.715 1.00 0.00 H new ATOM 0 HG3 GLU A 17 9.909 0.506 -5.416 1.00 0.00 H new ATOM 217 N CYS A 18 9.106 -4.192 -3.750 1.00 0.00 N ATOM 218 CA CYS A 18 9.297 -5.272 -2.789 1.00 0.00 C ATOM 219 C CYS A 18 8.129 -6.253 -2.834 1.00 0.00 C ATOM 220 O CYS A 18 8.323 -7.463 -2.933 1.00 0.00 O ATOM 221 CB CYS A 18 9.449 -4.706 -1.376 1.00 0.00 C ATOM 222 SG CYS A 18 8.105 -3.582 -0.878 1.00 0.00 S ATOM 0 H CYS A 18 8.369 -3.532 -3.502 1.00 0.00 H new ATOM 0 HA CYS A 18 10.208 -5.807 -3.058 1.00 0.00 H new ATOM 0 HB2 CYS A 18 9.498 -5.533 -0.668 1.00 0.00 H new ATOM 0 HB3 CYS A 18 10.398 -4.173 -1.309 1.00 0.00 H new ATOM 0 HG CYS A 18 8.321 -3.157 0.331 1.00 0.00 H new ATOM 227 N GLY A 19 6.913 -5.719 -2.759 1.00 0.00 N ATOM 228 CA GLY A 19 5.731 -6.560 -2.792 1.00 0.00 C ATOM 229 C GLY A 19 4.712 -6.170 -1.740 1.00 0.00 C ATOM 230 O GLY A 19 3.697 -6.845 -1.567 1.00 0.00 O ATOM 0 H GLY A 19 6.726 -4.720 -2.676 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.272 -6.498 -3.779 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.024 -7.599 -2.642 1.00 0.00 H new ATOM 234 N LYS A 20 4.983 -5.079 -1.032 1.00 0.00 N ATOM 235 CA LYS A 20 4.083 -4.599 0.010 1.00 0.00 C ATOM 236 C LYS A 20 2.630 -4.888 -0.350 1.00 0.00 C ATOM 237 O LYS A 20 2.235 -4.784 -1.511 1.00 0.00 O ATOM 238 CB LYS A 20 4.276 -3.097 0.228 1.00 0.00 C ATOM 239 CG LYS A 20 3.817 -2.616 1.593 1.00 0.00 C ATOM 240 CD LYS A 20 4.942 -2.673 2.612 1.00 0.00 C ATOM 241 CE LYS A 20 4.408 -2.881 4.021 1.00 0.00 C ATOM 242 NZ LYS A 20 5.462 -3.383 4.945 1.00 0.00 N ATOM 0 H LYS A 20 5.820 -4.510 -1.161 1.00 0.00 H new ATOM 0 HA LYS A 20 4.322 -5.128 0.933 1.00 0.00 H new ATOM 0 HB2 LYS A 20 5.331 -2.853 0.102 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.729 -2.553 -0.542 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.448 -1.593 1.514 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.984 -3.230 1.935 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.624 -3.484 2.357 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.517 -1.748 2.573 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.010 -1.940 4.401 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.580 -3.590 3.995 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.058 -3.512 5.895 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.824 -4.293 4.596 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.241 -2.695 4.990 1.00 0.00 H new ATOM 256 N GLY A 21 1.836 -5.251 0.653 1.00 0.00 N ATOM 257 CA GLY A 21 0.435 -5.548 0.421 1.00 0.00 C ATOM 258 C GLY A 21 -0.450 -4.328 0.579 1.00 0.00 C ATOM 259 O GLY A 21 -0.194 -3.471 1.425 1.00 0.00 O ATOM 0 H GLY A 21 2.139 -5.345 1.623 1.00 0.00 H new ATOM 0 HA2 GLY A 21 0.314 -5.953 -0.584 1.00 0.00 H new ATOM 0 HA3 GLY A 21 0.110 -6.321 1.117 1.00 0.00 H new ATOM 263 N PHE A 22 -1.495 -4.248 -0.238 1.00 0.00 N ATOM 264 CA PHE A 22 -2.421 -3.122 -0.187 1.00 0.00 C ATOM 265 C PHE A 22 -3.824 -3.551 -0.604 1.00 0.00 C ATOM 266 O PHE A 22 -4.056 -4.714 -0.938 1.00 0.00 O ATOM 267 CB PHE A 22 -1.931 -1.990 -1.093 1.00 0.00 C ATOM 268 CG PHE A 22 -0.507 -1.588 -0.833 1.00 0.00 C ATOM 269 CD1 PHE A 22 -0.152 -0.980 0.360 1.00 0.00 C ATOM 270 CD2 PHE A 22 0.476 -1.817 -1.782 1.00 0.00 C ATOM 271 CE1 PHE A 22 1.157 -0.608 0.603 1.00 0.00 C ATOM 272 CE2 PHE A 22 1.786 -1.449 -1.545 1.00 0.00 C ATOM 273 CZ PHE A 22 2.128 -0.843 -0.352 1.00 0.00 C ATOM 0 H PHE A 22 -1.722 -4.949 -0.943 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.461 -2.764 0.842 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.028 -2.300 -2.133 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -2.576 -1.122 -0.957 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.907 -0.794 1.109 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.215 -2.289 -2.718 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.420 -0.135 1.537 1.00 0.00 H new ATOM 0 HE2 PHE A 22 2.543 -1.635 -2.293 1.00 0.00 H new ATOM 0 HZ PHE A 22 3.152 -0.553 -0.166 1.00 0.00 H new ATOM 283 N TYR A 23 -4.757 -2.606 -0.582 1.00 0.00 N ATOM 284 CA TYR A 23 -6.138 -2.886 -0.955 1.00 0.00 C ATOM 285 C TYR A 23 -6.627 -1.902 -2.013 1.00 0.00 C ATOM 286 O TYR A 23 -7.491 -2.226 -2.829 1.00 0.00 O ATOM 287 CB TYR A 23 -7.044 -2.820 0.276 1.00 0.00 C ATOM 288 CG TYR A 23 -6.713 -3.855 1.328 1.00 0.00 C ATOM 289 CD1 TYR A 23 -6.455 -5.174 0.975 1.00 0.00 C ATOM 290 CD2 TYR A 23 -6.658 -3.514 2.673 1.00 0.00 C ATOM 291 CE1 TYR A 23 -6.153 -6.123 1.933 1.00 0.00 C ATOM 292 CE2 TYR A 23 -6.355 -4.456 3.637 1.00 0.00 C ATOM 293 CZ TYR A 23 -6.103 -5.759 3.262 1.00 0.00 C ATOM 294 OH TYR A 23 -5.802 -6.700 4.219 1.00 0.00 O ATOM 0 H TYR A 23 -4.582 -1.639 -0.310 1.00 0.00 H new ATOM 0 HA TYR A 23 -6.178 -3.891 -1.374 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -6.969 -1.827 0.719 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -8.079 -2.952 -0.038 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -6.491 -5.462 -0.065 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -6.856 -2.495 2.971 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -5.957 -7.145 1.642 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -6.316 -4.174 4.679 1.00 0.00 H new ATOM 0 HH TYR A 23 -5.807 -6.279 5.104 1.00 0.00 H new ATOM 304 N THR A 24 -6.067 -0.696 -1.995 1.00 0.00 N ATOM 305 CA THR A 24 -6.444 0.336 -2.951 1.00 0.00 C ATOM 306 C THR A 24 -5.225 0.868 -3.697 1.00 0.00 C ATOM 307 O THR A 24 -4.236 1.266 -3.083 1.00 0.00 O ATOM 308 CB THR A 24 -7.159 1.511 -2.257 1.00 0.00 C ATOM 309 OG1 THR A 24 -6.273 2.143 -1.326 1.00 0.00 O ATOM 310 CG2 THR A 24 -8.407 1.032 -1.531 1.00 0.00 C ATOM 0 H THR A 24 -5.350 -0.411 -1.328 1.00 0.00 H new ATOM 0 HA THR A 24 -7.128 -0.128 -3.662 1.00 0.00 H new ATOM 0 HB THR A 24 -7.455 2.229 -3.021 1.00 0.00 H new ATOM 0 HG1 THR A 24 -6.681 2.971 -0.997 1.00 0.00 H new ATOM 0 HG21 THR A 24 -8.895 1.879 -1.049 1.00 0.00 H new ATOM 0 HG22 THR A 24 -9.092 0.578 -2.247 1.00 0.00 H new ATOM 0 HG23 THR A 24 -8.129 0.296 -0.777 1.00 0.00 H new ATOM 318 N ASN A 25 -5.304 0.871 -5.024 1.00 0.00 N ATOM 319 CA ASN A 25 -4.206 1.354 -5.853 1.00 0.00 C ATOM 320 C ASN A 25 -3.585 2.612 -5.254 1.00 0.00 C ATOM 321 O ASN A 25 -2.362 2.753 -5.209 1.00 0.00 O ATOM 322 CB ASN A 25 -4.700 1.642 -7.272 1.00 0.00 C ATOM 323 CG ASN A 25 -3.566 1.701 -8.278 1.00 0.00 C ATOM 324 OD1 ASN A 25 -3.377 0.780 -9.072 1.00 0.00 O ATOM 325 ND2 ASN A 25 -2.805 2.790 -8.248 1.00 0.00 N ATOM 0 H ASN A 25 -6.116 0.545 -5.548 1.00 0.00 H new ATOM 0 HA ASN A 25 -3.443 0.576 -5.891 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -5.408 0.869 -7.571 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -5.240 2.589 -7.281 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -2.027 2.887 -8.901 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -2.999 3.529 -7.572 1.00 0.00 H new ATOM 332 N SER A 26 -4.435 3.525 -4.794 1.00 0.00 N ATOM 333 CA SER A 26 -3.970 4.773 -4.201 1.00 0.00 C ATOM 334 C SER A 26 -2.884 4.509 -3.162 1.00 0.00 C ATOM 335 O SER A 26 -1.787 5.061 -3.243 1.00 0.00 O ATOM 336 CB SER A 26 -5.138 5.522 -3.556 1.00 0.00 C ATOM 337 OG SER A 26 -5.947 6.147 -4.537 1.00 0.00 O ATOM 0 H SER A 26 -5.450 3.423 -4.821 1.00 0.00 H new ATOM 0 HA SER A 26 -3.547 5.389 -4.995 1.00 0.00 H new ATOM 0 HB2 SER A 26 -5.741 4.827 -2.971 1.00 0.00 H new ATOM 0 HB3 SER A 26 -4.755 6.272 -2.864 1.00 0.00 H new ATOM 0 HG SER A 26 -6.687 6.617 -4.099 1.00 0.00 H new ATOM 343 N GLN A 27 -3.199 3.661 -2.188 1.00 0.00 N ATOM 344 CA GLN A 27 -2.251 3.325 -1.133 1.00 0.00 C ATOM 345 C GLN A 27 -0.959 2.766 -1.720 1.00 0.00 C ATOM 346 O GLN A 27 0.124 3.305 -1.486 1.00 0.00 O ATOM 347 CB GLN A 27 -2.868 2.310 -0.169 1.00 0.00 C ATOM 348 CG GLN A 27 -3.623 2.948 0.986 1.00 0.00 C ATOM 349 CD GLN A 27 -4.463 4.132 0.551 1.00 0.00 C ATOM 350 OE1 GLN A 27 -5.628 3.980 0.182 1.00 0.00 O ATOM 351 NE2 GLN A 27 -3.875 5.322 0.591 1.00 0.00 N ATOM 0 H GLN A 27 -4.103 3.195 -2.108 1.00 0.00 H new ATOM 0 HA GLN A 27 -2.015 4.238 -0.587 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -3.548 1.662 -0.723 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -2.078 1.675 0.231 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -4.267 2.201 1.450 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -2.911 3.272 1.746 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -2.907 5.402 0.904 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -4.391 6.156 0.309 1.00 0.00 H new ATOM 360 N CYS A 28 -1.080 1.684 -2.481 1.00 0.00 N ATOM 361 CA CYS A 28 0.079 1.052 -3.101 1.00 0.00 C ATOM 362 C CYS A 28 1.042 2.100 -3.649 1.00 0.00 C ATOM 363 O CYS A 28 2.260 1.949 -3.553 1.00 0.00 O ATOM 364 CB CYS A 28 -0.366 0.113 -4.224 1.00 0.00 C ATOM 365 SG CYS A 28 0.997 -0.582 -5.187 1.00 0.00 S ATOM 0 H CYS A 28 -1.969 1.226 -2.683 1.00 0.00 H new ATOM 0 HA CYS A 28 0.598 0.473 -2.337 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.945 -0.703 -3.793 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.031 0.656 -4.895 1.00 0.00 H new ATOM 0 HG CYS A 28 0.521 -1.364 -6.111 1.00 0.00 H new ATOM 371 N TYR A 29 0.488 3.161 -4.226 1.00 0.00 N ATOM 372 CA TYR A 29 1.298 4.232 -4.793 1.00 0.00 C ATOM 373 C TYR A 29 2.013 5.014 -3.696 1.00 0.00 C ATOM 374 O TYR A 29 3.210 5.284 -3.790 1.00 0.00 O ATOM 375 CB TYR A 29 0.424 5.176 -5.621 1.00 0.00 C ATOM 376 CG TYR A 29 1.211 6.061 -6.561 1.00 0.00 C ATOM 377 CD1 TYR A 29 2.178 6.934 -6.079 1.00 0.00 C ATOM 378 CD2 TYR A 29 0.988 6.023 -7.932 1.00 0.00 C ATOM 379 CE1 TYR A 29 2.899 7.745 -6.934 1.00 0.00 C ATOM 380 CE2 TYR A 29 1.705 6.829 -8.795 1.00 0.00 C ATOM 381 CZ TYR A 29 2.659 7.688 -8.292 1.00 0.00 C ATOM 382 OH TYR A 29 3.376 8.493 -9.147 1.00 0.00 O ATOM 0 H TYR A 29 -0.518 3.302 -4.313 1.00 0.00 H new ATOM 0 HA TYR A 29 2.050 3.781 -5.441 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -0.286 4.586 -6.200 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -0.158 5.804 -4.947 1.00 0.00 H new ATOM 0 HD1 TYR A 29 2.370 6.980 -5.017 1.00 0.00 H new ATOM 0 HD2 TYR A 29 0.241 5.352 -8.330 1.00 0.00 H new ATOM 0 HE1 TYR A 29 3.646 8.420 -6.542 1.00 0.00 H new ATOM 0 HE2 TYR A 29 1.519 6.786 -9.858 1.00 0.00 H new ATOM 0 HH TYR A 29 3.087 8.330 -10.069 1.00 0.00 H new ATOM 392 N SER A 30 1.270 5.375 -2.655 1.00 0.00 N ATOM 393 CA SER A 30 1.830 6.129 -1.540 1.00 0.00 C ATOM 394 C SER A 30 3.156 5.525 -1.087 1.00 0.00 C ATOM 395 O SER A 30 4.115 6.244 -0.804 1.00 0.00 O ATOM 396 CB SER A 30 0.845 6.158 -0.370 1.00 0.00 C ATOM 397 OG SER A 30 1.145 7.217 0.523 1.00 0.00 O ATOM 0 H SER A 30 0.278 5.157 -2.561 1.00 0.00 H new ATOM 0 HA SER A 30 2.011 7.149 -1.879 1.00 0.00 H new ATOM 0 HB2 SER A 30 -0.171 6.274 -0.748 1.00 0.00 H new ATOM 0 HB3 SER A 30 0.880 5.208 0.163 1.00 0.00 H new ATOM 0 HG SER A 30 0.500 7.215 1.261 1.00 0.00 H new ATOM 403 N HIS A 31 3.203 4.198 -1.022 1.00 0.00 N ATOM 404 CA HIS A 31 4.411 3.495 -0.605 1.00 0.00 C ATOM 405 C HIS A 31 5.385 3.350 -1.770 1.00 0.00 C ATOM 406 O HIS A 31 6.582 3.595 -1.624 1.00 0.00 O ATOM 407 CB HIS A 31 4.057 2.117 -0.046 1.00 0.00 C ATOM 408 CG HIS A 31 5.191 1.139 -0.099 1.00 0.00 C ATOM 409 ND1 HIS A 31 6.042 0.914 0.962 1.00 0.00 N ATOM 410 CD2 HIS A 31 5.611 0.325 -1.095 1.00 0.00 C ATOM 411 CE1 HIS A 31 6.937 0.005 0.621 1.00 0.00 C ATOM 412 NE2 HIS A 31 6.698 -0.369 -0.622 1.00 0.00 N ATOM 0 H HIS A 31 2.419 3.588 -1.253 1.00 0.00 H new ATOM 0 HA HIS A 31 4.892 4.083 0.176 1.00 0.00 H new ATOM 0 HB2 HIS A 31 3.731 2.227 0.988 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.213 1.713 -0.605 1.00 0.00 H new ATOM 0 HD2 HIS A 31 5.173 0.237 -2.078 1.00 0.00 H new ATOM 0 HE1 HIS A 31 7.730 -0.369 1.252 1.00 0.00 H new ATOM 0 HE2 HIS A 31 7.233 -1.061 -1.146 1.00 0.00 H new ATOM 420 N GLN A 32 4.863 2.949 -2.925 1.00 0.00 N ATOM 421 CA GLN A 32 5.687 2.770 -4.114 1.00 0.00 C ATOM 422 C GLN A 32 6.575 3.987 -4.349 1.00 0.00 C ATOM 423 O GLN A 32 7.755 3.854 -4.676 1.00 0.00 O ATOM 424 CB GLN A 32 4.805 2.523 -5.339 1.00 0.00 C ATOM 425 CG GLN A 32 4.516 1.053 -5.594 1.00 0.00 C ATOM 426 CD GLN A 32 3.435 0.843 -6.636 1.00 0.00 C ATOM 427 OE1 GLN A 32 2.627 1.734 -6.897 1.00 0.00 O ATOM 428 NE2 GLN A 32 3.415 -0.340 -7.239 1.00 0.00 N ATOM 0 H GLN A 32 3.874 2.742 -3.062 1.00 0.00 H new ATOM 0 HA GLN A 32 6.327 1.902 -3.955 1.00 0.00 H new ATOM 0 HB2 GLN A 32 3.861 3.053 -5.210 1.00 0.00 H new ATOM 0 HB3 GLN A 32 5.291 2.947 -6.218 1.00 0.00 H new ATOM 0 HG2 GLN A 32 5.431 0.558 -5.920 1.00 0.00 H new ATOM 0 HG3 GLN A 32 4.213 0.579 -4.661 1.00 0.00 H new ATOM 0 HE21 GLN A 32 4.104 -1.050 -6.992 1.00 0.00 H new ATOM 0 HE22 GLN A 32 2.711 -0.538 -7.949 1.00 0.00 H new