USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 204 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 15 CYS SG : rot 170:sc= -4.31 USER MOD Set 1.2: A 18 CYS SG : rot -44:sc= 0.0461 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -0.0938 K(o=-4.5,f=-14!) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -0.15 X(o=-4.5,f=-4.9) USER MOD Single : A 14 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0681) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 151:sc= 2.94 (180deg=2.09) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -1.93! C(o=-1.9!,f=-2.1!) USER MOD Single : A 36 SER OG : rot -34:sc= 1.19 USER MOD ----------------------------------------------------------------- ATOM 99 N ARG A 11 15.291 -1.218 0.525 1.00 0.00 N ATOM 100 CA ARG A 11 15.141 0.044 -0.190 1.00 0.00 C ATOM 101 C ARG A 11 15.459 1.226 0.721 1.00 0.00 C ATOM 102 O ARG A 11 15.449 1.116 1.948 1.00 0.00 O ATOM 103 CB ARG A 11 13.719 0.177 -0.738 1.00 0.00 C ATOM 104 CG ARG A 11 13.539 -0.434 -2.118 1.00 0.00 C ATOM 105 CD ARG A 11 13.681 -1.947 -2.081 1.00 0.00 C ATOM 106 NE ARG A 11 15.080 -2.366 -2.082 1.00 0.00 N ATOM 107 CZ ARG A 11 15.907 -2.164 -3.102 1.00 0.00 C ATOM 108 NH1 ARG A 11 15.477 -1.553 -4.197 1.00 0.00 N ATOM 109 NH2 ARG A 11 17.167 -2.574 -3.028 1.00 0.00 N ATOM 0 HA ARG A 11 15.846 0.048 -1.021 1.00 0.00 H new ATOM 0 HB2 ARG A 11 13.026 -0.300 -0.045 1.00 0.00 H new ATOM 0 HB3 ARG A 11 13.452 1.233 -0.780 1.00 0.00 H new ATOM 0 HG2 ARG A 11 12.556 -0.169 -2.509 1.00 0.00 H new ATOM 0 HG3 ARG A 11 14.277 -0.015 -2.802 1.00 0.00 H new ATOM 0 HD2 ARG A 11 13.187 -2.336 -1.191 1.00 0.00 H new ATOM 0 HD3 ARG A 11 13.172 -2.380 -2.942 1.00 0.00 H new ATOM 0 HE ARG A 11 15.442 -2.840 -1.254 1.00 0.00 H new ATOM 0 HH11 ARG A 11 14.509 -1.237 -4.258 1.00 0.00 H new ATOM 0 HH12 ARG A 11 16.114 -1.399 -4.979 1.00 0.00 H new ATOM 0 HH21 ARG A 11 17.502 -3.045 -2.187 1.00 0.00 H new ATOM 0 HH22 ARG A 11 17.801 -2.418 -3.812 1.00 0.00 H new ATOM 123 N PRO A 12 15.750 2.383 0.109 1.00 0.00 N ATOM 124 CA PRO A 12 16.076 3.608 0.846 1.00 0.00 C ATOM 125 C PRO A 12 14.869 4.184 1.578 1.00 0.00 C ATOM 126 O PRO A 12 15.014 4.891 2.575 1.00 0.00 O ATOM 127 CB PRO A 12 16.545 4.567 -0.251 1.00 0.00 C ATOM 128 CG PRO A 12 15.878 4.080 -1.491 1.00 0.00 C ATOM 129 CD PRO A 12 15.780 2.586 -1.349 1.00 0.00 C ATOM 0 HA PRO A 12 16.820 3.431 1.623 1.00 0.00 H new ATOM 0 HB2 PRO A 12 16.261 5.595 -0.026 1.00 0.00 H new ATOM 0 HB3 PRO A 12 17.630 4.551 -0.353 1.00 0.00 H new ATOM 0 HG2 PRO A 12 14.890 4.527 -1.604 1.00 0.00 H new ATOM 0 HG3 PRO A 12 16.454 4.351 -2.376 1.00 0.00 H new ATOM 0 HD2 PRO A 12 14.882 2.195 -1.828 1.00 0.00 H new ATOM 0 HD3 PRO A 12 16.631 2.082 -1.807 1.00 0.00 H new ATOM 137 N PHE A 13 13.677 3.877 1.076 1.00 0.00 N ATOM 138 CA PHE A 13 12.444 4.365 1.682 1.00 0.00 C ATOM 139 C PHE A 13 11.451 3.225 1.888 1.00 0.00 C ATOM 140 O PHE A 13 11.631 2.127 1.362 1.00 0.00 O ATOM 141 CB PHE A 13 11.816 5.452 0.807 1.00 0.00 C ATOM 142 CG PHE A 13 12.602 6.731 0.782 1.00 0.00 C ATOM 143 CD1 PHE A 13 13.666 6.889 -0.091 1.00 0.00 C ATOM 144 CD2 PHE A 13 12.277 7.775 1.633 1.00 0.00 C ATOM 145 CE1 PHE A 13 14.391 8.066 -0.116 1.00 0.00 C ATOM 146 CE2 PHE A 13 12.998 8.954 1.612 1.00 0.00 C ATOM 147 CZ PHE A 13 14.058 9.099 0.738 1.00 0.00 C ATOM 0 H PHE A 13 13.539 3.293 0.251 1.00 0.00 H new ATOM 0 HA PHE A 13 12.690 4.789 2.655 1.00 0.00 H new ATOM 0 HB2 PHE A 13 11.718 5.076 -0.211 1.00 0.00 H new ATOM 0 HB3 PHE A 13 10.809 5.661 1.168 1.00 0.00 H new ATOM 0 HD1 PHE A 13 13.932 6.084 -0.760 1.00 0.00 H new ATOM 0 HD2 PHE A 13 11.451 7.666 2.320 1.00 0.00 H new ATOM 0 HE1 PHE A 13 15.217 8.177 -0.803 1.00 0.00 H new ATOM 0 HE2 PHE A 13 12.733 9.761 2.278 1.00 0.00 H new ATOM 0 HZ PHE A 13 14.625 10.018 0.723 1.00 0.00 H new ATOM 157 N LYS A 14 10.402 3.494 2.659 1.00 0.00 N ATOM 158 CA LYS A 14 9.379 2.493 2.936 1.00 0.00 C ATOM 159 C LYS A 14 8.058 3.155 3.313 1.00 0.00 C ATOM 160 O LYS A 14 8.038 4.267 3.842 1.00 0.00 O ATOM 161 CB LYS A 14 9.836 1.565 4.064 1.00 0.00 C ATOM 162 CG LYS A 14 8.985 0.315 4.206 1.00 0.00 C ATOM 163 CD LYS A 14 9.077 -0.266 5.607 1.00 0.00 C ATOM 164 CE LYS A 14 8.233 -1.524 5.745 1.00 0.00 C ATOM 165 NZ LYS A 14 8.792 -2.656 4.955 1.00 0.00 N ATOM 0 H LYS A 14 10.238 4.398 3.103 1.00 0.00 H new ATOM 0 HA LYS A 14 9.226 1.906 2.030 1.00 0.00 H new ATOM 0 HB2 LYS A 14 10.870 1.272 3.885 1.00 0.00 H new ATOM 0 HB3 LYS A 14 9.819 2.115 5.005 1.00 0.00 H new ATOM 0 HG2 LYS A 14 7.946 0.553 3.977 1.00 0.00 H new ATOM 0 HG3 LYS A 14 9.308 -0.431 3.480 1.00 0.00 H new ATOM 0 HD2 LYS A 14 10.117 -0.497 5.839 1.00 0.00 H new ATOM 0 HD3 LYS A 14 8.746 0.477 6.333 1.00 0.00 H new ATOM 0 HE2 LYS A 14 8.174 -1.808 6.796 1.00 0.00 H new ATOM 0 HE3 LYS A 14 7.216 -1.317 5.413 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 8.282 -3.530 5.192 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 8.685 -2.457 3.940 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 9.801 -2.772 5.180 1.00 0.00 H new ATOM 179 N CYS A 15 6.956 2.466 3.038 1.00 0.00 N ATOM 180 CA CYS A 15 5.630 2.986 3.349 1.00 0.00 C ATOM 181 C CYS A 15 5.168 2.511 4.723 1.00 0.00 C ATOM 182 O CYS A 15 5.079 1.311 4.979 1.00 0.00 O ATOM 183 CB CYS A 15 4.625 2.549 2.281 1.00 0.00 C ATOM 184 SG CYS A 15 2.892 2.939 2.688 1.00 0.00 S ATOM 0 H CYS A 15 6.955 1.545 2.600 1.00 0.00 H new ATOM 0 HA CYS A 15 5.687 4.074 3.361 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.882 3.029 1.337 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.718 1.474 2.128 1.00 0.00 H new ATOM 0 HG CYS A 15 2.144 2.730 1.646 1.00 0.00 H new ATOM 189 N ASN A 16 4.873 3.462 5.604 1.00 0.00 N ATOM 190 CA ASN A 16 4.420 3.142 6.952 1.00 0.00 C ATOM 191 C ASN A 16 2.917 2.884 6.974 1.00 0.00 C ATOM 192 O ASN A 16 2.254 3.107 7.987 1.00 0.00 O ATOM 193 CB ASN A 16 4.768 4.280 7.914 1.00 0.00 C ATOM 194 CG ASN A 16 6.131 4.100 8.554 1.00 0.00 C ATOM 195 OD1 ASN A 16 6.297 3.296 9.471 1.00 0.00 O ATOM 196 ND2 ASN A 16 7.115 4.850 8.072 1.00 0.00 N ATOM 0 H ASN A 16 4.940 4.461 5.408 1.00 0.00 H new ATOM 0 HA ASN A 16 4.931 2.235 7.274 1.00 0.00 H new ATOM 0 HB2 ASN A 16 4.745 5.227 7.375 1.00 0.00 H new ATOM 0 HB3 ASN A 16 4.008 4.338 8.694 1.00 0.00 H new ATOM 0 HD21 ASN A 16 8.054 4.772 8.463 1.00 0.00 H new ATOM 0 HD22 ASN A 16 6.932 5.504 7.311 1.00 0.00 H new ATOM 203 N GLU A 17 2.386 2.413 5.850 1.00 0.00 N ATOM 204 CA GLU A 17 0.961 2.126 5.741 1.00 0.00 C ATOM 205 C GLU A 17 0.724 0.643 5.473 1.00 0.00 C ATOM 206 O GLU A 17 0.056 -0.042 6.249 1.00 0.00 O ATOM 207 CB GLU A 17 0.332 2.964 4.626 1.00 0.00 C ATOM 208 CG GLU A 17 0.860 4.388 4.563 1.00 0.00 C ATOM 209 CD GLU A 17 0.227 5.290 5.604 1.00 0.00 C ATOM 210 OE1 GLU A 17 -0.217 4.770 6.649 1.00 0.00 O ATOM 211 OE2 GLU A 17 0.177 6.517 5.375 1.00 0.00 O ATOM 0 H GLU A 17 2.921 2.222 5.003 1.00 0.00 H new ATOM 0 HA GLU A 17 0.491 2.386 6.689 1.00 0.00 H new ATOM 0 HB2 GLU A 17 0.514 2.475 3.669 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -0.748 2.992 4.769 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.941 4.378 4.705 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.673 4.798 3.570 1.00 0.00 H new ATOM 218 N CYS A 18 1.274 0.152 4.367 1.00 0.00 N ATOM 219 CA CYS A 18 1.123 -1.249 3.994 1.00 0.00 C ATOM 220 C CYS A 18 2.451 -1.992 4.120 1.00 0.00 C ATOM 221 O CYS A 18 2.510 -3.088 4.675 1.00 0.00 O ATOM 222 CB CYS A 18 0.597 -1.363 2.562 1.00 0.00 C ATOM 223 SG CYS A 18 1.678 -0.600 1.309 1.00 0.00 S ATOM 0 H CYS A 18 1.829 0.705 3.713 1.00 0.00 H new ATOM 0 HA CYS A 18 0.405 -1.705 4.676 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.464 -2.417 2.318 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.387 -0.897 2.510 1.00 0.00 H new ATOM 0 HG CYS A 18 2.087 0.558 1.736 1.00 0.00 H new ATOM 228 N GLY A 19 3.514 -1.385 3.601 1.00 0.00 N ATOM 229 CA GLY A 19 4.826 -2.002 3.666 1.00 0.00 C ATOM 230 C GLY A 19 5.509 -2.055 2.315 1.00 0.00 C ATOM 231 O GLY A 19 6.280 -2.974 2.035 1.00 0.00 O ATOM 0 H GLY A 19 3.490 -0.477 3.137 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.451 -1.446 4.364 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.729 -3.013 4.061 1.00 0.00 H new ATOM 235 N LYS A 20 5.226 -1.069 1.471 1.00 0.00 N ATOM 236 CA LYS A 20 5.818 -1.005 0.140 1.00 0.00 C ATOM 237 C LYS A 20 7.043 -0.096 0.132 1.00 0.00 C ATOM 238 O LYS A 20 6.985 1.043 0.593 1.00 0.00 O ATOM 239 CB LYS A 20 4.789 -0.502 -0.875 1.00 0.00 C ATOM 240 CG LYS A 20 4.992 -1.058 -2.274 1.00 0.00 C ATOM 241 CD LYS A 20 6.440 -0.936 -2.718 1.00 0.00 C ATOM 242 CE LYS A 20 6.570 -1.039 -4.230 1.00 0.00 C ATOM 243 NZ LYS A 20 7.753 -0.290 -4.737 1.00 0.00 N ATOM 0 H LYS A 20 4.589 -0.302 1.686 1.00 0.00 H new ATOM 0 HA LYS A 20 6.132 -2.011 -0.139 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.790 -0.768 -0.529 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.833 0.586 -0.916 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.690 -2.105 -2.298 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.349 -0.525 -2.975 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.846 0.018 -2.381 1.00 0.00 H new ATOM 0 HD3 LYS A 20 7.033 -1.719 -2.247 1.00 0.00 H new ATOM 0 HE2 LYS A 20 6.654 -2.087 -4.517 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.666 -0.651 -4.700 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 8.102 -0.740 -5.607 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 7.480 0.693 -4.941 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 8.504 -0.298 -4.017 1.00 0.00 H new ATOM 257 N GLY A 21 8.150 -0.608 -0.396 1.00 0.00 N ATOM 258 CA GLY A 21 9.373 0.172 -0.456 1.00 0.00 C ATOM 259 C GLY A 21 9.796 0.480 -1.878 1.00 0.00 C ATOM 260 O GLY A 21 9.702 -0.374 -2.760 1.00 0.00 O ATOM 0 H GLY A 21 8.222 -1.549 -0.783 1.00 0.00 H new ATOM 0 HA2 GLY A 21 9.231 1.106 0.088 1.00 0.00 H new ATOM 0 HA3 GLY A 21 10.172 -0.372 0.048 1.00 0.00 H new ATOM 264 N PHE A 22 10.261 1.704 -2.104 1.00 0.00 N ATOM 265 CA PHE A 22 10.697 2.124 -3.430 1.00 0.00 C ATOM 266 C PHE A 22 12.161 2.556 -3.410 1.00 0.00 C ATOM 267 O PHE A 22 12.783 2.629 -2.352 1.00 0.00 O ATOM 268 CB PHE A 22 9.822 3.271 -3.939 1.00 0.00 C ATOM 269 CG PHE A 22 8.357 2.941 -3.965 1.00 0.00 C ATOM 270 CD1 PHE A 22 7.670 2.688 -2.788 1.00 0.00 C ATOM 271 CD2 PHE A 22 7.667 2.884 -5.165 1.00 0.00 C ATOM 272 CE1 PHE A 22 6.322 2.383 -2.809 1.00 0.00 C ATOM 273 CE2 PHE A 22 6.318 2.580 -5.192 1.00 0.00 C ATOM 274 CZ PHE A 22 5.645 2.331 -4.012 1.00 0.00 C ATOM 0 H PHE A 22 10.346 2.423 -1.385 1.00 0.00 H new ATOM 0 HA PHE A 22 10.597 1.273 -4.104 1.00 0.00 H new ATOM 0 HB2 PHE A 22 9.978 4.145 -3.307 1.00 0.00 H new ATOM 0 HB3 PHE A 22 10.143 3.544 -4.944 1.00 0.00 H new ATOM 0 HD1 PHE A 22 8.194 2.730 -1.844 1.00 0.00 H new ATOM 0 HD2 PHE A 22 8.189 3.079 -6.090 1.00 0.00 H new ATOM 0 HE1 PHE A 22 5.798 2.185 -1.885 1.00 0.00 H new ATOM 0 HE2 PHE A 22 5.792 2.537 -6.134 1.00 0.00 H new ATOM 0 HZ PHE A 22 4.591 2.096 -4.030 1.00 0.00 H new ATOM 284 N GLY A 23 12.704 2.842 -4.590 1.00 0.00 N ATOM 285 CA GLY A 23 14.089 3.263 -4.686 1.00 0.00 C ATOM 286 C GLY A 23 14.245 4.769 -4.599 1.00 0.00 C ATOM 287 O GLY A 23 15.137 5.268 -3.913 1.00 0.00 O ATOM 0 H GLY A 23 12.209 2.789 -5.480 1.00 0.00 H new ATOM 0 HA2 GLY A 23 14.664 2.795 -3.887 1.00 0.00 H new ATOM 0 HA3 GLY A 23 14.508 2.911 -5.629 1.00 0.00 H new ATOM 291 N ARG A 24 13.376 5.493 -5.296 1.00 0.00 N ATOM 292 CA ARG A 24 13.424 6.950 -5.297 1.00 0.00 C ATOM 293 C ARG A 24 12.412 7.528 -4.312 1.00 0.00 C ATOM 294 O ARG A 24 11.370 6.925 -4.052 1.00 0.00 O ATOM 295 CB ARG A 24 13.150 7.490 -6.702 1.00 0.00 C ATOM 296 CG ARG A 24 14.189 7.072 -7.728 1.00 0.00 C ATOM 297 CD ARG A 24 14.063 7.881 -9.010 1.00 0.00 C ATOM 298 NE ARG A 24 14.840 9.117 -8.956 1.00 0.00 N ATOM 299 CZ ARG A 24 14.928 9.974 -9.967 1.00 0.00 C ATOM 300 NH1 ARG A 24 14.292 9.731 -11.104 1.00 0.00 N ATOM 301 NH2 ARG A 24 15.654 11.077 -9.841 1.00 0.00 N ATOM 0 H ARG A 24 12.631 5.095 -5.867 1.00 0.00 H new ATOM 0 HA ARG A 24 14.423 7.256 -4.986 1.00 0.00 H new ATOM 0 HB2 ARG A 24 12.169 7.145 -7.030 1.00 0.00 H new ATOM 0 HB3 ARG A 24 13.109 8.578 -6.662 1.00 0.00 H new ATOM 0 HG2 ARG A 24 15.187 7.203 -7.311 1.00 0.00 H new ATOM 0 HG3 ARG A 24 14.074 6.012 -7.953 1.00 0.00 H new ATOM 0 HD2 ARG A 24 14.399 7.278 -9.854 1.00 0.00 H new ATOM 0 HD3 ARG A 24 13.014 8.120 -9.187 1.00 0.00 H new ATOM 0 HE ARG A 24 15.342 9.334 -8.095 1.00 0.00 H new ATOM 0 HH11 ARG A 24 13.733 8.884 -11.205 1.00 0.00 H new ATOM 0 HH12 ARG A 24 14.362 10.391 -11.878 1.00 0.00 H new ATOM 0 HH21 ARG A 24 16.145 11.267 -8.967 1.00 0.00 H new ATOM 0 HH22 ARG A 24 15.721 11.735 -10.618 1.00 0.00 H new ATOM 315 N ARG A 25 12.725 8.698 -3.767 1.00 0.00 N ATOM 316 CA ARG A 25 11.844 9.356 -2.809 1.00 0.00 C ATOM 317 C ARG A 25 10.498 9.686 -3.447 1.00 0.00 C ATOM 318 O ARG A 25 9.452 9.228 -2.987 1.00 0.00 O ATOM 319 CB ARG A 25 12.496 10.634 -2.278 1.00 0.00 C ATOM 320 CG ARG A 25 12.013 11.034 -0.894 1.00 0.00 C ATOM 321 CD ARG A 25 10.508 11.252 -0.870 1.00 0.00 C ATOM 322 NE ARG A 25 10.116 12.262 0.109 1.00 0.00 N ATOM 323 CZ ARG A 25 8.938 12.272 0.723 1.00 0.00 C ATOM 324 NH1 ARG A 25 8.042 11.331 0.460 1.00 0.00 N ATOM 325 NH2 ARG A 25 8.655 13.224 1.602 1.00 0.00 N ATOM 0 H ARG A 25 13.583 9.211 -3.972 1.00 0.00 H new ATOM 0 HA ARG A 25 11.675 8.671 -1.978 1.00 0.00 H new ATOM 0 HB2 ARG A 25 13.577 10.496 -2.251 1.00 0.00 H new ATOM 0 HB3 ARG A 25 12.296 11.450 -2.973 1.00 0.00 H new ATOM 0 HG2 ARG A 25 12.281 10.259 -0.176 1.00 0.00 H new ATOM 0 HG3 ARG A 25 12.519 11.947 -0.581 1.00 0.00 H new ATOM 0 HD2 ARG A 25 10.170 11.557 -1.860 1.00 0.00 H new ATOM 0 HD3 ARG A 25 10.009 10.311 -0.639 1.00 0.00 H new ATOM 0 HE ARG A 25 10.783 13.000 0.334 1.00 0.00 H new ATOM 0 HH11 ARG A 25 8.256 10.597 -0.215 1.00 0.00 H new ATOM 0 HH12 ARG A 25 7.138 11.341 0.933 1.00 0.00 H new ATOM 0 HH21 ARG A 25 9.342 13.949 1.807 1.00 0.00 H new ATOM 0 HH22 ARG A 25 7.750 13.231 2.073 1.00 0.00 H new ATOM 339 N SER A 26 10.532 10.485 -4.509 1.00 0.00 N ATOM 340 CA SER A 26 9.315 10.881 -5.207 1.00 0.00 C ATOM 341 C SER A 26 8.540 9.656 -5.684 1.00 0.00 C ATOM 342 O SER A 26 7.317 9.697 -5.824 1.00 0.00 O ATOM 343 CB SER A 26 9.654 11.779 -6.398 1.00 0.00 C ATOM 344 OG SER A 26 10.380 11.066 -7.384 1.00 0.00 O ATOM 0 H SER A 26 11.389 10.871 -4.905 1.00 0.00 H new ATOM 0 HA SER A 26 8.689 11.437 -4.509 1.00 0.00 H new ATOM 0 HB2 SER A 26 8.736 12.174 -6.833 1.00 0.00 H new ATOM 0 HB3 SER A 26 10.239 12.634 -6.058 1.00 0.00 H new ATOM 0 HG SER A 26 10.583 11.662 -8.135 1.00 0.00 H new ATOM 350 N HIS A 27 9.260 8.567 -5.932 1.00 0.00 N ATOM 351 CA HIS A 27 8.642 7.329 -6.392 1.00 0.00 C ATOM 352 C HIS A 27 7.677 6.781 -5.345 1.00 0.00 C ATOM 353 O HIS A 27 6.576 6.336 -5.672 1.00 0.00 O ATOM 354 CB HIS A 27 9.713 6.286 -6.711 1.00 0.00 C ATOM 355 CG HIS A 27 10.192 6.333 -8.130 1.00 0.00 C ATOM 356 ND1 HIS A 27 10.646 5.221 -8.808 1.00 0.00 N ATOM 357 CD2 HIS A 27 10.283 7.366 -8.999 1.00 0.00 C ATOM 358 CE1 HIS A 27 10.997 5.569 -10.033 1.00 0.00 C ATOM 359 NE2 HIS A 27 10.787 6.865 -10.175 1.00 0.00 N ATOM 0 H HIS A 27 10.273 8.517 -5.822 1.00 0.00 H new ATOM 0 HA HIS A 27 8.079 7.549 -7.299 1.00 0.00 H new ATOM 0 HB2 HIS A 27 10.563 6.434 -6.044 1.00 0.00 H new ATOM 0 HB3 HIS A 27 9.314 5.293 -6.504 1.00 0.00 H new ATOM 0 HD2 HIS A 27 10.010 8.393 -8.805 1.00 0.00 H new ATOM 0 HE1 HIS A 27 11.389 4.906 -10.790 1.00 0.00 H new ATOM 0 HE2 HIS A 27 10.969 7.406 -11.020 1.00 0.00 H new ATOM 367 N LEU A 28 8.098 6.816 -4.085 1.00 0.00 N ATOM 368 CA LEU A 28 7.272 6.322 -2.989 1.00 0.00 C ATOM 369 C LEU A 28 6.201 7.341 -2.612 1.00 0.00 C ATOM 370 O LEU A 28 5.036 6.992 -2.425 1.00 0.00 O ATOM 371 CB LEU A 28 8.142 6.005 -1.771 1.00 0.00 C ATOM 372 CG LEU A 28 7.423 5.976 -0.422 1.00 0.00 C ATOM 373 CD1 LEU A 28 6.584 4.715 -0.291 1.00 0.00 C ATOM 374 CD2 LEU A 28 8.426 6.073 0.718 1.00 0.00 C ATOM 0 H LEU A 28 9.006 7.181 -3.797 1.00 0.00 H new ATOM 0 HA LEU A 28 6.778 5.409 -3.322 1.00 0.00 H new ATOM 0 HB2 LEU A 28 8.614 5.035 -1.929 1.00 0.00 H new ATOM 0 HB3 LEU A 28 8.941 6.744 -1.718 1.00 0.00 H new ATOM 0 HG LEU A 28 6.757 6.837 -0.368 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.080 4.712 0.675 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.841 4.688 -1.088 1.00 0.00 H new ATOM 0 HD13 LEU A 28 7.229 3.839 -0.366 1.00 0.00 H new ATOM 0 HD21 LEU A 28 7.897 6.051 1.671 1.00 0.00 H new ATOM 0 HD22 LEU A 28 9.117 5.232 0.667 1.00 0.00 H new ATOM 0 HD23 LEU A 28 8.983 7.006 0.634 1.00 0.00 H new ATOM 386 N ALA A 29 6.605 8.603 -2.504 1.00 0.00 N ATOM 387 CA ALA A 29 5.679 9.673 -2.154 1.00 0.00 C ATOM 388 C ALA A 29 4.331 9.480 -2.841 1.00 0.00 C ATOM 389 O ALA A 29 3.281 9.707 -2.242 1.00 0.00 O ATOM 390 CB ALA A 29 6.273 11.025 -2.522 1.00 0.00 C ATOM 0 H ALA A 29 7.566 8.909 -2.654 1.00 0.00 H new ATOM 0 HA ALA A 29 5.515 9.641 -1.077 1.00 0.00 H new ATOM 0 HB1 ALA A 29 5.571 11.815 -2.255 1.00 0.00 H new ATOM 0 HB2 ALA A 29 7.207 11.171 -1.980 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.466 11.058 -3.594 1.00 0.00 H new ATOM 396 N GLY A 30 4.369 9.060 -4.102 1.00 0.00 N ATOM 397 CA GLY A 30 3.144 8.845 -4.849 1.00 0.00 C ATOM 398 C GLY A 30 2.371 7.636 -4.360 1.00 0.00 C ATOM 399 O GLY A 30 1.140 7.626 -4.383 1.00 0.00 O ATOM 0 H GLY A 30 5.226 8.865 -4.619 1.00 0.00 H new ATOM 0 HA2 GLY A 30 2.514 9.731 -4.771 1.00 0.00 H new ATOM 0 HA3 GLY A 30 3.384 8.717 -5.905 1.00 0.00 H new ATOM 403 N HIS A 31 3.095 6.613 -3.916 1.00 0.00 N ATOM 404 CA HIS A 31 2.469 5.393 -3.420 1.00 0.00 C ATOM 405 C HIS A 31 1.570 5.691 -2.224 1.00 0.00 C ATOM 406 O HIS A 31 0.691 4.898 -1.882 1.00 0.00 O ATOM 407 CB HIS A 31 3.536 4.370 -3.027 1.00 0.00 C ATOM 408 CG HIS A 31 2.979 3.143 -2.375 1.00 0.00 C ATOM 409 ND1 HIS A 31 2.504 2.062 -3.087 1.00 0.00 N ATOM 410 CD2 HIS A 31 2.824 2.828 -1.068 1.00 0.00 C ATOM 411 CE1 HIS A 31 2.079 1.136 -2.246 1.00 0.00 C ATOM 412 NE2 HIS A 31 2.262 1.576 -1.014 1.00 0.00 N ATOM 0 H HIS A 31 4.115 6.605 -3.890 1.00 0.00 H new ATOM 0 HA HIS A 31 1.855 4.978 -4.220 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.092 4.077 -3.918 1.00 0.00 H new ATOM 0 HB3 HIS A 31 4.247 4.841 -2.348 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.092 3.446 -0.224 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.654 0.181 -2.519 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.025 1.069 -0.162 1.00 0.00 H new ATOM 420 N LEU A 32 1.795 6.837 -1.591 1.00 0.00 N ATOM 421 CA LEU A 32 1.006 7.240 -0.432 1.00 0.00 C ATOM 422 C LEU A 32 -0.190 8.086 -0.856 1.00 0.00 C ATOM 423 O LEU A 32 -1.244 8.052 -0.220 1.00 0.00 O ATOM 424 CB LEU A 32 1.874 8.022 0.554 1.00 0.00 C ATOM 425 CG LEU A 32 3.112 7.295 1.081 1.00 0.00 C ATOM 426 CD1 LEU A 32 2.882 5.792 1.098 1.00 0.00 C ATOM 427 CD2 LEU A 32 4.332 7.640 0.239 1.00 0.00 C ATOM 0 H LEU A 32 2.518 7.504 -1.861 1.00 0.00 H new ATOM 0 HA LEU A 32 0.636 6.338 0.056 1.00 0.00 H new ATOM 0 HB2 LEU A 32 2.197 8.944 0.071 1.00 0.00 H new ATOM 0 HB3 LEU A 32 1.255 8.308 1.405 1.00 0.00 H new ATOM 0 HG LEU A 32 3.296 7.625 2.103 1.00 0.00 H new ATOM 0 HD11 LEU A 32 3.774 5.292 1.476 1.00 0.00 H new ATOM 0 HD12 LEU A 32 2.035 5.561 1.744 1.00 0.00 H new ATOM 0 HD13 LEU A 32 2.672 5.445 0.086 1.00 0.00 H new ATOM 0 HD21 LEU A 32 5.204 7.114 0.628 1.00 0.00 H new ATOM 0 HD22 LEU A 32 4.158 7.339 -0.794 1.00 0.00 H new ATOM 0 HD23 LEU A 32 4.509 8.715 0.279 1.00 0.00 H new ATOM 439 N ARG A 33 -0.021 8.842 -1.935 1.00 0.00 N ATOM 440 CA ARG A 33 -1.087 9.697 -2.445 1.00 0.00 C ATOM 441 C ARG A 33 -2.387 8.912 -2.595 1.00 0.00 C ATOM 442 O ARG A 33 -3.474 9.439 -2.354 1.00 0.00 O ATOM 443 CB ARG A 33 -0.685 10.301 -3.792 1.00 0.00 C ATOM 444 CG ARG A 33 0.417 11.342 -3.687 1.00 0.00 C ATOM 445 CD ARG A 33 0.828 11.857 -5.058 1.00 0.00 C ATOM 446 NE ARG A 33 2.133 12.512 -5.028 1.00 0.00 N ATOM 447 CZ ARG A 33 2.321 13.758 -4.609 1.00 0.00 C ATOM 448 NH1 ARG A 33 1.293 14.481 -4.188 1.00 0.00 N ATOM 449 NH2 ARG A 33 3.539 14.284 -4.612 1.00 0.00 N ATOM 0 H ARG A 33 0.844 8.880 -2.474 1.00 0.00 H new ATOM 0 HA ARG A 33 -1.249 10.502 -1.728 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.356 9.501 -4.456 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -1.561 10.757 -4.252 1.00 0.00 H new ATOM 0 HG2 ARG A 33 0.076 12.174 -3.072 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.282 10.909 -3.185 1.00 0.00 H new ATOM 0 HD2 ARG A 33 0.855 11.027 -5.764 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.078 12.560 -5.421 1.00 0.00 H new ATOM 0 HE ARG A 33 2.945 11.983 -5.347 1.00 0.00 H new ATOM 0 HH11 ARG A 33 0.355 14.081 -4.185 1.00 0.00 H new ATOM 0 HH12 ARG A 33 1.440 15.438 -3.867 1.00 0.00 H new ATOM 0 HH21 ARG A 33 4.332 13.731 -4.936 1.00 0.00 H new ATOM 0 HH22 ARG A 33 3.682 15.241 -4.290 1.00 0.00 H new ATOM 463 N LEU A 34 -2.268 7.651 -2.994 1.00 0.00 N ATOM 464 CA LEU A 34 -3.434 6.793 -3.176 1.00 0.00 C ATOM 465 C LEU A 34 -4.036 6.398 -1.831 1.00 0.00 C ATOM 466 O LEU A 34 -5.254 6.271 -1.697 1.00 0.00 O ATOM 467 CB LEU A 34 -3.051 5.539 -3.964 1.00 0.00 C ATOM 468 CG LEU A 34 -1.873 4.734 -3.413 1.00 0.00 C ATOM 469 CD1 LEU A 34 -2.349 3.745 -2.361 1.00 0.00 C ATOM 470 CD2 LEU A 34 -1.148 4.011 -4.539 1.00 0.00 C ATOM 0 H LEU A 34 -1.376 7.200 -3.198 1.00 0.00 H new ATOM 0 HA LEU A 34 -4.182 7.353 -3.737 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -3.921 4.885 -4.012 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -2.817 5.834 -4.987 1.00 0.00 H new ATOM 0 HG LEU A 34 -1.173 5.425 -2.942 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -1.498 3.181 -1.980 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -2.822 4.285 -1.541 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -3.069 3.058 -2.806 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -0.313 3.443 -4.129 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -1.838 3.331 -5.039 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -0.773 4.740 -5.257 1.00 0.00 H new ATOM 482 N HIS A 35 -3.175 6.208 -0.837 1.00 0.00 N ATOM 483 CA HIS A 35 -3.622 5.830 0.500 1.00 0.00 C ATOM 484 C HIS A 35 -4.591 6.866 1.061 1.00 0.00 C ATOM 485 O HIS A 35 -5.469 6.540 1.860 1.00 0.00 O ATOM 486 CB HIS A 35 -2.423 5.676 1.436 1.00 0.00 C ATOM 487 CG HIS A 35 -1.850 4.292 1.452 1.00 0.00 C ATOM 488 ND1 HIS A 35 -2.544 3.195 1.917 1.00 0.00 N ATOM 489 CD2 HIS A 35 -0.642 3.830 1.054 1.00 0.00 C ATOM 490 CE1 HIS A 35 -1.787 2.118 1.806 1.00 0.00 C ATOM 491 NE2 HIS A 35 -0.627 2.476 1.285 1.00 0.00 N ATOM 0 H HIS A 35 -2.164 6.309 -0.931 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.141 4.875 0.427 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -1.646 6.379 1.136 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -2.725 5.947 2.448 1.00 0.00 H new ATOM 0 HD2 HIS A 35 0.161 4.417 0.633 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -2.069 1.115 2.092 1.00 0.00 H new ATOM 0 HE2 HIS A 35 0.153 1.849 1.087 1.00 0.00 H new ATOM 499 N SER A 36 -4.424 8.116 0.639 1.00 0.00 N ATOM 500 CA SER A 36 -5.281 9.200 1.103 1.00 0.00 C ATOM 501 C SER A 36 -6.662 9.115 0.459 1.00 0.00 C ATOM 502 O SER A 36 -7.649 9.597 1.016 1.00 0.00 O ATOM 503 CB SER A 36 -4.642 10.554 0.789 1.00 0.00 C ATOM 504 OG SER A 36 -4.585 10.779 -0.609 1.00 0.00 O ATOM 0 H SER A 36 -3.703 8.402 -0.023 1.00 0.00 H new ATOM 0 HA SER A 36 -5.396 9.102 2.182 1.00 0.00 H new ATOM 0 HB2 SER A 36 -5.215 11.349 1.265 1.00 0.00 H new ATOM 0 HB3 SER A 36 -3.636 10.591 1.208 1.00 0.00 H new ATOM 0 HG SER A 36 -4.438 9.928 -1.072 1.00 0.00 H new