USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 212 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 Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ -134:sc= -0.128 (180deg=-0.729) USER MOD Single : A 16 ASN : amide:sc= -1.26! C(o=-1.3!,f=-6.1!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.024 K(o=-0.024,f=-1.5!) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 CYS SG : rot -22:sc= 1.4 USER MOD Single : A 32 ASN : amide:sc= -1.31 X(o=-1.3,f=-1.6!) USER MOD ----------------------------------------------------------------- ATOM 102 N GLY A 7 20.864 -2.240 -3.800 1.00 0.00 N ATOM 103 CA GLY A 7 21.627 -2.085 -2.568 1.00 0.00 C ATOM 104 C GLY A 7 21.482 -0.666 -2.026 1.00 0.00 C ATOM 105 O GLY A 7 20.807 0.164 -2.634 1.00 0.00 O ATOM 0 HA2 GLY A 7 21.279 -2.802 -1.825 1.00 0.00 H new ATOM 0 HA3 GLY A 7 22.678 -2.304 -2.754 1.00 0.00 H new ATOM 109 N ARG A 8 22.139 -0.374 -0.904 1.00 0.00 N ATOM 110 CA ARG A 8 22.057 0.953 -0.300 1.00 0.00 C ATOM 111 C ARG A 8 23.433 1.439 0.146 1.00 0.00 C ATOM 112 O ARG A 8 24.423 0.718 0.025 1.00 0.00 O ATOM 113 CB ARG A 8 21.121 0.934 0.911 1.00 0.00 C ATOM 114 CG ARG A 8 21.535 -0.157 1.908 1.00 0.00 C ATOM 115 CD ARG A 8 21.237 0.288 3.344 1.00 0.00 C ATOM 116 NE ARG A 8 19.805 0.477 3.541 1.00 0.00 N ATOM 117 CZ ARG A 8 19.344 1.154 4.588 1.00 0.00 C ATOM 118 NH1 ARG A 8 20.174 1.642 5.469 1.00 0.00 N ATOM 119 NH2 ARG A 8 18.061 1.363 4.717 1.00 0.00 N ATOM 0 H ARG A 8 22.730 -1.034 -0.399 1.00 0.00 H new ATOM 0 HA ARG A 8 21.666 1.633 -1.056 1.00 0.00 H new ATOM 0 HB2 ARG A 8 21.137 1.907 1.403 1.00 0.00 H new ATOM 0 HB3 ARG A 8 20.097 0.761 0.581 1.00 0.00 H new ATOM 0 HG2 ARG A 8 21.000 -1.081 1.689 1.00 0.00 H new ATOM 0 HG3 ARG A 8 22.598 -0.372 1.801 1.00 0.00 H new ATOM 0 HD2 ARG A 8 21.610 -0.458 4.045 1.00 0.00 H new ATOM 0 HD3 ARG A 8 21.764 1.218 3.558 1.00 0.00 H new ATOM 0 HE ARG A 8 19.148 0.085 2.867 1.00 0.00 H new ATOM 0 HH11 ARG A 8 21.178 1.504 5.355 1.00 0.00 H new ATOM 0 HH12 ARG A 8 19.819 2.161 6.272 1.00 0.00 H new ATOM 0 HH21 ARG A 8 17.413 1.007 4.014 1.00 0.00 H new ATOM 0 HH22 ARG A 8 17.707 1.882 5.520 1.00 0.00 H new ATOM 133 N CYS A 9 23.470 2.633 0.734 1.00 0.00 N ATOM 134 CA CYS A 9 24.698 3.191 1.295 1.00 0.00 C ATOM 135 C CYS A 9 24.644 3.147 2.820 1.00 0.00 C ATOM 136 O CYS A 9 23.771 3.761 3.435 1.00 0.00 O ATOM 137 CB CYS A 9 24.880 4.640 0.830 1.00 0.00 C ATOM 138 SG CYS A 9 25.547 4.676 -0.853 1.00 0.00 S ATOM 0 H CYS A 9 22.655 3.238 0.835 1.00 0.00 H new ATOM 0 HA CYS A 9 25.542 2.595 0.948 1.00 0.00 H new ATOM 0 HB2 CYS A 9 23.924 5.163 0.862 1.00 0.00 H new ATOM 0 HB3 CYS A 9 25.553 5.165 1.507 1.00 0.00 H new ATOM 143 N ARG A 10 25.664 2.548 3.425 1.00 0.00 N ATOM 144 CA ARG A 10 25.797 2.554 4.879 1.00 0.00 C ATOM 145 C ARG A 10 27.239 2.222 5.262 1.00 0.00 C ATOM 146 O ARG A 10 27.919 1.495 4.538 1.00 0.00 O ATOM 147 CB ARG A 10 24.810 1.542 5.478 1.00 0.00 C ATOM 148 CG ARG A 10 23.675 2.241 6.237 1.00 0.00 C ATOM 149 CD ARG A 10 24.172 2.751 7.592 1.00 0.00 C ATOM 150 NE ARG A 10 23.039 3.160 8.416 1.00 0.00 N ATOM 151 CZ ARG A 10 22.857 2.692 9.648 1.00 0.00 C ATOM 152 NH1 ARG A 10 23.873 2.232 10.327 1.00 0.00 N ATOM 153 NH2 ARG A 10 21.652 2.602 10.141 1.00 0.00 N ATOM 0 H ARG A 10 26.409 2.054 2.934 1.00 0.00 H new ATOM 0 HA ARG A 10 25.562 3.541 5.277 1.00 0.00 H new ATOM 0 HB2 ARG A 10 24.391 0.927 4.682 1.00 0.00 H new ATOM 0 HB3 ARG A 10 25.341 0.871 6.153 1.00 0.00 H new ATOM 0 HG2 ARG A 10 23.293 3.073 5.646 1.00 0.00 H new ATOM 0 HG3 ARG A 10 22.847 1.548 6.384 1.00 0.00 H new ATOM 0 HD2 ARG A 10 24.738 1.969 8.099 1.00 0.00 H new ATOM 0 HD3 ARG A 10 24.850 3.592 7.447 1.00 0.00 H new ATOM 0 HE ARG A 10 22.366 3.825 8.036 1.00 0.00 H new ATOM 0 HH11 ARG A 10 24.805 2.232 9.913 1.00 0.00 H new ATOM 0 HH12 ARG A 10 23.735 1.873 11.272 1.00 0.00 H new ATOM 0 HH21 ARG A 10 20.849 2.891 9.582 1.00 0.00 H new ATOM 0 HH22 ARG A 10 21.513 2.243 11.086 1.00 0.00 H new ATOM 167 N LYS A 11 27.654 2.627 6.459 1.00 0.00 N ATOM 168 CA LYS A 11 28.965 2.233 6.966 1.00 0.00 C ATOM 169 C LYS A 11 29.040 0.714 7.080 1.00 0.00 C ATOM 170 O LYS A 11 30.117 0.139 7.239 1.00 0.00 O ATOM 171 CB LYS A 11 29.232 2.853 8.340 1.00 0.00 C ATOM 172 CG LYS A 11 29.483 4.356 8.195 1.00 0.00 C ATOM 173 CD LYS A 11 29.957 4.963 9.520 1.00 0.00 C ATOM 174 CE LYS A 11 28.764 5.300 10.417 1.00 0.00 C ATOM 175 NZ LYS A 11 29.240 5.554 11.805 1.00 0.00 N ATOM 0 H LYS A 11 27.111 3.219 7.088 1.00 0.00 H new ATOM 0 HA LYS A 11 29.720 2.592 6.267 1.00 0.00 H new ATOM 0 HB2 LYS A 11 28.381 2.680 8.998 1.00 0.00 H new ATOM 0 HB3 LYS A 11 30.095 2.375 8.803 1.00 0.00 H new ATOM 0 HG2 LYS A 11 30.232 4.531 7.422 1.00 0.00 H new ATOM 0 HG3 LYS A 11 28.568 4.852 7.870 1.00 0.00 H new ATOM 0 HD2 LYS A 11 30.617 4.262 10.032 1.00 0.00 H new ATOM 0 HD3 LYS A 11 30.538 5.864 9.326 1.00 0.00 H new ATOM 0 HE2 LYS A 11 28.244 6.178 10.033 1.00 0.00 H new ATOM 0 HE3 LYS A 11 28.048 4.478 10.412 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 28.429 5.783 12.414 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 29.717 4.705 12.169 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 29.907 6.352 11.803 1.00 0.00 H new ATOM 189 N LYS A 12 27.873 0.084 7.014 1.00 0.00 N ATOM 190 CA LYS A 12 27.760 -1.370 7.035 1.00 0.00 C ATOM 191 C LYS A 12 26.826 -1.818 5.919 1.00 0.00 C ATOM 192 O LYS A 12 26.354 -0.994 5.135 1.00 0.00 O ATOM 193 CB LYS A 12 27.192 -1.840 8.375 1.00 0.00 C ATOM 194 CG LYS A 12 28.204 -1.571 9.491 1.00 0.00 C ATOM 195 CD LYS A 12 27.760 -2.289 10.768 1.00 0.00 C ATOM 196 CE LYS A 12 26.452 -1.682 11.280 1.00 0.00 C ATOM 197 NZ LYS A 12 26.239 -2.097 12.696 1.00 0.00 N ATOM 0 H LYS A 12 26.977 0.567 6.944 1.00 0.00 H new ATOM 0 HA LYS A 12 28.751 -1.802 6.894 1.00 0.00 H new ATOM 0 HB2 LYS A 12 26.257 -1.320 8.586 1.00 0.00 H new ATOM 0 HB3 LYS A 12 26.962 -2.904 8.329 1.00 0.00 H new ATOM 0 HG2 LYS A 12 29.193 -1.918 9.191 1.00 0.00 H new ATOM 0 HG3 LYS A 12 28.284 -0.499 9.673 1.00 0.00 H new ATOM 0 HD2 LYS A 12 27.624 -3.352 10.569 1.00 0.00 H new ATOM 0 HD3 LYS A 12 28.534 -2.204 11.531 1.00 0.00 H new ATOM 0 HE2 LYS A 12 26.490 -0.595 11.209 1.00 0.00 H new ATOM 0 HE3 LYS A 12 25.617 -2.013 10.662 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 25.351 -1.687 13.048 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 26.186 -3.134 12.750 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 27.031 -1.760 13.279 1.00 0.00 H new ATOM 211 N CYS A 13 26.730 -3.129 5.719 1.00 0.00 N ATOM 212 CA CYS A 13 25.932 -3.675 4.627 1.00 0.00 C ATOM 213 C CYS A 13 24.652 -4.310 5.152 1.00 0.00 C ATOM 214 O CYS A 13 24.659 -5.072 6.118 1.00 0.00 O ATOM 215 CB CYS A 13 26.762 -4.710 3.864 1.00 0.00 C ATOM 216 SG CYS A 13 28.275 -3.913 3.272 1.00 0.00 S ATOM 0 H CYS A 13 27.193 -3.831 6.297 1.00 0.00 H new ATOM 0 HA CYS A 13 25.651 -2.864 3.956 1.00 0.00 H new ATOM 0 HB2 CYS A 13 27.006 -5.551 4.512 1.00 0.00 H new ATOM 0 HB3 CYS A 13 26.191 -5.109 3.025 1.00 0.00 H new ATOM 221 N LYS A 14 23.542 -3.833 4.597 1.00 0.00 N ATOM 222 CA LYS A 14 22.218 -4.264 5.022 1.00 0.00 C ATOM 223 C LYS A 14 22.184 -5.776 5.219 1.00 0.00 C ATOM 224 O LYS A 14 23.163 -6.470 4.945 1.00 0.00 O ATOM 225 CB LYS A 14 21.195 -3.795 3.983 1.00 0.00 C ATOM 226 CG LYS A 14 19.875 -4.556 4.117 1.00 0.00 C ATOM 227 CD LYS A 14 18.825 -3.904 3.217 1.00 0.00 C ATOM 228 CE LYS A 14 17.492 -4.633 3.396 1.00 0.00 C ATOM 229 NZ LYS A 14 17.645 -6.057 2.985 1.00 0.00 N ATOM 0 H LYS A 14 23.536 -3.143 3.846 1.00 0.00 H new ATOM 0 HA LYS A 14 21.967 -3.819 5.985 1.00 0.00 H new ATOM 0 HB2 LYS A 14 21.015 -2.727 4.104 1.00 0.00 H new ATOM 0 HB3 LYS A 14 21.600 -3.939 2.981 1.00 0.00 H new ATOM 0 HG2 LYS A 14 20.013 -5.600 3.837 1.00 0.00 H new ATOM 0 HG3 LYS A 14 19.539 -4.546 5.154 1.00 0.00 H new ATOM 0 HD2 LYS A 14 18.714 -2.850 3.471 1.00 0.00 H new ATOM 0 HD3 LYS A 14 19.142 -3.950 2.175 1.00 0.00 H new ATOM 0 HE2 LYS A 14 17.171 -4.576 4.436 1.00 0.00 H new ATOM 0 HE3 LYS A 14 16.719 -4.152 2.797 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 16.844 -6.332 2.381 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 18.533 -6.172 2.457 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 17.664 -6.662 3.831 1.00 0.00 H new ATOM 243 N GLU A 15 21.111 -6.252 5.841 1.00 0.00 N ATOM 244 CA GLU A 15 20.917 -7.681 6.071 1.00 0.00 C ATOM 245 C GLU A 15 21.578 -8.536 4.994 1.00 0.00 C ATOM 246 O GLU A 15 21.142 -8.552 3.843 1.00 0.00 O ATOM 247 CB GLU A 15 19.418 -7.983 6.106 1.00 0.00 C ATOM 248 CG GLU A 15 18.804 -7.356 7.359 1.00 0.00 C ATOM 249 CD GLU A 15 19.271 -8.109 8.601 1.00 0.00 C ATOM 250 OE1 GLU A 15 19.085 -9.313 8.641 1.00 0.00 O ATOM 251 OE2 GLU A 15 19.802 -7.469 9.493 1.00 0.00 O ATOM 0 H GLU A 15 20.357 -5.665 6.198 1.00 0.00 H new ATOM 0 HA GLU A 15 21.386 -7.931 7.023 1.00 0.00 H new ATOM 0 HB2 GLU A 15 18.935 -7.586 5.213 1.00 0.00 H new ATOM 0 HB3 GLU A 15 19.252 -9.060 6.106 1.00 0.00 H new ATOM 0 HG2 GLU A 15 19.092 -6.307 7.430 1.00 0.00 H new ATOM 0 HG3 GLU A 15 17.716 -7.384 7.294 1.00 0.00 H new ATOM 258 N ASN A 16 22.693 -9.159 5.359 1.00 0.00 N ATOM 259 CA ASN A 16 23.369 -10.098 4.472 1.00 0.00 C ATOM 260 C ASN A 16 23.731 -9.436 3.148 1.00 0.00 C ATOM 261 O ASN A 16 23.339 -9.915 2.084 1.00 0.00 O ATOM 262 CB ASN A 16 22.467 -11.300 4.185 1.00 0.00 C ATOM 263 CG ASN A 16 21.857 -11.816 5.484 1.00 0.00 C ATOM 264 OD1 ASN A 16 22.077 -11.235 6.546 1.00 0.00 O ATOM 265 ND2 ASN A 16 21.153 -12.914 5.471 1.00 0.00 N ATOM 0 H ASN A 16 23.148 -9.031 6.263 1.00 0.00 H new ATOM 0 HA ASN A 16 24.280 -10.425 4.973 1.00 0.00 H new ATOM 0 HB2 ASN A 16 21.677 -11.015 3.491 1.00 0.00 H new ATOM 0 HB3 ASN A 16 23.043 -12.091 3.705 1.00 0.00 H new ATOM 0 HD21 ASN A 16 20.783 -13.293 6.343 1.00 0.00 H new ATOM 0 HD22 ASN A 16 20.972 -13.393 4.589 1.00 0.00 H new ATOM 272 N GLU A 17 24.441 -8.314 3.216 1.00 0.00 N ATOM 273 CA GLU A 17 24.801 -7.564 2.018 1.00 0.00 C ATOM 274 C GLU A 17 26.312 -7.374 1.928 1.00 0.00 C ATOM 275 O GLU A 17 27.005 -7.350 2.945 1.00 0.00 O ATOM 276 CB GLU A 17 24.093 -6.203 2.041 1.00 0.00 C ATOM 277 CG GLU A 17 22.586 -6.342 1.781 1.00 0.00 C ATOM 278 CD GLU A 17 22.079 -5.313 0.773 1.00 0.00 C ATOM 279 OE1 GLU A 17 22.817 -4.978 -0.140 1.00 0.00 O ATOM 280 OE2 GLU A 17 20.950 -4.878 0.924 1.00 0.00 O ATOM 0 H GLU A 17 24.778 -7.905 4.087 1.00 0.00 H new ATOM 0 HA GLU A 17 24.482 -8.126 1.140 1.00 0.00 H new ATOM 0 HB2 GLU A 17 24.253 -5.726 3.008 1.00 0.00 H new ATOM 0 HB3 GLU A 17 24.534 -5.551 1.287 1.00 0.00 H new ATOM 0 HG2 GLU A 17 22.373 -7.345 1.412 1.00 0.00 H new ATOM 0 HG3 GLU A 17 22.045 -6.226 2.720 1.00 0.00 H new ATOM 287 N LYS A 18 26.830 -7.368 0.702 1.00 0.00 N ATOM 288 CA LYS A 18 28.272 -7.298 0.477 1.00 0.00 C ATOM 289 C LYS A 18 28.707 -5.847 0.279 1.00 0.00 C ATOM 290 O LYS A 18 28.112 -5.148 -0.542 1.00 0.00 O ATOM 291 CB LYS A 18 28.659 -8.112 -0.761 1.00 0.00 C ATOM 292 CG LYS A 18 28.469 -9.616 -0.522 1.00 0.00 C ATOM 293 CD LYS A 18 27.054 -10.052 -0.915 1.00 0.00 C ATOM 294 CE LYS A 18 26.770 -11.470 -0.409 1.00 0.00 C ATOM 295 NZ LYS A 18 26.273 -11.403 0.994 1.00 0.00 N ATOM 0 H LYS A 18 26.273 -7.411 -0.151 1.00 0.00 H new ATOM 0 HA LYS A 18 28.774 -7.711 1.352 1.00 0.00 H new ATOM 0 HB2 LYS A 18 28.052 -7.797 -1.610 1.00 0.00 H new ATOM 0 HB3 LYS A 18 29.699 -7.911 -1.020 1.00 0.00 H new ATOM 0 HG2 LYS A 18 29.202 -10.177 -1.102 1.00 0.00 H new ATOM 0 HG3 LYS A 18 28.648 -9.848 0.528 1.00 0.00 H new ATOM 0 HD2 LYS A 18 26.324 -9.358 -0.498 1.00 0.00 H new ATOM 0 HD3 LYS A 18 26.944 -10.017 -1.999 1.00 0.00 H new ATOM 0 HE2 LYS A 18 26.030 -11.954 -1.046 1.00 0.00 H new ATOM 0 HE3 LYS A 18 27.676 -12.074 -0.457 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 26.079 -12.364 1.340 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 26.994 -10.957 1.597 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 25.399 -10.841 1.026 1.00 0.00 H new ATOM 309 N PRO A 19 29.775 -5.401 0.889 1.00 0.00 N ATOM 310 CA PRO A 19 30.261 -4.012 0.659 1.00 0.00 C ATOM 311 C PRO A 19 30.608 -3.782 -0.809 1.00 0.00 C ATOM 312 O PRO A 19 31.531 -4.414 -1.323 1.00 0.00 O ATOM 313 CB PRO A 19 31.489 -3.852 1.565 1.00 0.00 C ATOM 314 CG PRO A 19 31.518 -5.028 2.491 1.00 0.00 C ATOM 315 CD PRO A 19 30.478 -6.047 2.011 1.00 0.00 C ATOM 0 HA PRO A 19 29.496 -3.273 0.896 1.00 0.00 H new ATOM 0 HB2 PRO A 19 32.402 -3.809 0.971 1.00 0.00 H new ATOM 0 HB3 PRO A 19 31.431 -2.921 2.129 1.00 0.00 H new ATOM 0 HG2 PRO A 19 32.511 -5.477 2.503 1.00 0.00 H new ATOM 0 HG3 PRO A 19 31.298 -4.713 3.511 1.00 0.00 H new ATOM 0 HD2 PRO A 19 30.956 -6.973 1.692 1.00 0.00 H new ATOM 0 HD3 PRO A 19 29.784 -6.305 2.811 1.00 0.00 H new ATOM 323 N ILE A 20 30.090 -2.696 -1.378 1.00 0.00 N ATOM 324 CA ILE A 20 30.482 -2.310 -2.732 1.00 0.00 C ATOM 325 C ILE A 20 30.514 -0.793 -2.909 1.00 0.00 C ATOM 326 O ILE A 20 30.289 -0.047 -1.954 1.00 0.00 O ATOM 327 CB ILE A 20 29.580 -3.040 -3.745 1.00 0.00 C ATOM 328 CG1 ILE A 20 30.377 -3.402 -5.001 1.00 0.00 C ATOM 329 CG2 ILE A 20 28.328 -2.262 -4.188 1.00 0.00 C ATOM 330 CD1 ILE A 20 29.648 -4.492 -5.791 1.00 0.00 C ATOM 0 H ILE A 20 29.411 -2.078 -0.934 1.00 0.00 H new ATOM 0 HA ILE A 20 31.509 -2.624 -2.921 1.00 0.00 H new ATOM 0 HB ILE A 20 29.232 -3.923 -3.209 1.00 0.00 H new ATOM 0 HG12 ILE A 20 30.510 -2.518 -5.624 1.00 0.00 H new ATOM 0 HG13 ILE A 20 31.372 -3.748 -4.722 1.00 0.00 H new ATOM 0 HG21 ILE A 20 27.761 -2.861 -4.900 1.00 0.00 H new ATOM 0 HG22 ILE A 20 27.707 -2.047 -3.319 1.00 0.00 H new ATOM 0 HG23 ILE A 20 28.629 -1.326 -4.659 1.00 0.00 H new ATOM 0 HD11 ILE A 20 30.223 -4.742 -6.682 1.00 0.00 H new ATOM 0 HD12 ILE A 20 29.538 -5.380 -5.169 1.00 0.00 H new ATOM 0 HD13 ILE A 20 28.662 -4.131 -6.085 1.00 0.00 H new ATOM 342 N GLY A 21 30.793 -0.356 -4.134 1.00 0.00 N ATOM 343 CA GLY A 21 30.795 1.059 -4.495 1.00 0.00 C ATOM 344 C GLY A 21 31.204 1.960 -3.333 1.00 0.00 C ATOM 345 O GLY A 21 31.905 1.523 -2.421 1.00 0.00 O ATOM 0 H GLY A 21 31.025 -0.977 -4.909 1.00 0.00 H new ATOM 0 HA2 GLY A 21 31.478 1.216 -5.330 1.00 0.00 H new ATOM 0 HA3 GLY A 21 29.801 1.344 -4.839 1.00 0.00 H new ATOM 349 N TYR A 22 30.975 3.262 -3.492 1.00 0.00 N ATOM 350 CA TYR A 22 31.439 4.248 -2.519 1.00 0.00 C ATOM 351 C TYR A 22 30.345 5.279 -2.251 1.00 0.00 C ATOM 352 O TYR A 22 29.401 5.410 -3.031 1.00 0.00 O ATOM 353 CB TYR A 22 32.710 4.924 -3.050 1.00 0.00 C ATOM 354 CG TYR A 22 33.718 5.136 -1.943 1.00 0.00 C ATOM 355 CD1 TYR A 22 33.717 6.327 -1.206 1.00 0.00 C ATOM 356 CD2 TYR A 22 34.635 4.124 -1.635 1.00 0.00 C ATOM 357 CE1 TYR A 22 34.630 6.501 -0.158 1.00 0.00 C ATOM 358 CE2 TYR A 22 35.557 4.304 -0.597 1.00 0.00 C ATOM 359 CZ TYR A 22 35.557 5.495 0.139 1.00 0.00 C ATOM 360 OH TYR A 22 36.465 5.672 1.164 1.00 0.00 O ATOM 0 H TYR A 22 30.471 3.658 -4.285 1.00 0.00 H new ATOM 0 HA TYR A 22 31.671 3.751 -1.577 1.00 0.00 H new ATOM 0 HB2 TYR A 22 33.151 4.310 -3.835 1.00 0.00 H new ATOM 0 HB3 TYR A 22 32.454 5.883 -3.501 1.00 0.00 H new ATOM 0 HD1 TYR A 22 33.013 7.110 -1.445 1.00 0.00 H new ATOM 0 HD2 TYR A 22 34.631 3.203 -2.199 1.00 0.00 H new ATOM 0 HE1 TYR A 22 34.619 7.412 0.422 1.00 0.00 H new ATOM 0 HE2 TYR A 22 36.268 3.525 -0.364 1.00 0.00 H new ATOM 0 HH TYR A 22 37.035 4.878 1.237 1.00 0.00 H new ATOM 370 N CYS A 23 30.410 5.910 -1.083 1.00 0.00 N ATOM 371 CA CYS A 23 29.357 6.817 -0.635 1.00 0.00 C ATOM 372 C CYS A 23 29.937 7.790 0.390 1.00 0.00 C ATOM 373 O CYS A 23 31.156 7.938 0.478 1.00 0.00 O ATOM 374 CB CYS A 23 28.178 6.017 -0.061 1.00 0.00 C ATOM 375 SG CYS A 23 26.642 6.373 -0.954 1.00 0.00 S ATOM 0 H CYS A 23 31.184 5.810 -0.426 1.00 0.00 H new ATOM 0 HA CYS A 23 28.976 7.394 -1.478 1.00 0.00 H new ATOM 0 HB2 CYS A 23 28.396 4.951 -0.120 1.00 0.00 H new ATOM 0 HB3 CYS A 23 28.052 6.258 0.994 1.00 0.00 H new ATOM 380 N ARG A 24 29.077 8.628 0.962 1.00 0.00 N ATOM 381 CA ARG A 24 29.530 9.761 1.764 1.00 0.00 C ATOM 382 C ARG A 24 29.993 9.300 3.140 1.00 0.00 C ATOM 383 O ARG A 24 30.023 8.094 3.382 1.00 0.00 O ATOM 384 CB ARG A 24 28.385 10.760 1.953 1.00 0.00 C ATOM 385 CG ARG A 24 28.077 11.462 0.630 1.00 0.00 C ATOM 386 CD ARG A 24 26.925 12.445 0.848 1.00 0.00 C ATOM 387 NE ARG A 24 25.687 11.721 1.113 1.00 0.00 N ATOM 388 CZ ARG A 24 24.580 12.363 1.470 1.00 0.00 C ATOM 389 NH1 ARG A 24 24.242 13.469 0.865 1.00 0.00 N ATOM 390 NH2 ARG A 24 23.817 11.878 2.412 1.00 0.00 N ATOM 0 H ARG A 24 28.063 8.544 0.885 1.00 0.00 H new ATOM 0 HA ARG A 24 30.361 10.231 1.238 1.00 0.00 H new ATOM 0 HB2 ARG A 24 27.496 10.243 2.315 1.00 0.00 H new ATOM 0 HB3 ARG A 24 28.655 11.496 2.710 1.00 0.00 H new ATOM 0 HG2 ARG A 24 28.960 11.990 0.269 1.00 0.00 H new ATOM 0 HG3 ARG A 24 27.809 10.730 -0.132 1.00 0.00 H new ATOM 0 HD2 ARG A 24 27.154 13.105 1.684 1.00 0.00 H new ATOM 0 HD3 ARG A 24 26.804 13.076 -0.033 1.00 0.00 H new ATOM 0 HE ARG A 24 25.671 10.705 1.023 1.00 0.00 H new ATOM 0 HH11 ARG A 24 24.828 13.841 0.118 1.00 0.00 H new ATOM 0 HH12 ARG A 24 23.392 13.961 1.140 1.00 0.00 H new ATOM 0 HH21 ARG A 24 24.071 11.005 2.875 1.00 0.00 H new ATOM 0 HH22 ARG A 24 22.967 12.372 2.685 1.00 0.00 H new ATOM 404 N ASN A 25 30.757 10.180 3.783 1.00 0.00 N ATOM 405 CA ASN A 25 31.215 9.982 5.155 1.00 0.00 C ATOM 406 C ASN A 25 31.439 8.507 5.473 1.00 0.00 C ATOM 407 O ASN A 25 31.123 8.058 6.576 1.00 0.00 O ATOM 408 CB ASN A 25 30.186 10.552 6.134 1.00 0.00 C ATOM 409 CG ASN A 25 30.174 12.076 6.070 1.00 0.00 C ATOM 410 OD1 ASN A 25 31.168 12.694 5.690 1.00 0.00 O ATOM 411 ND2 ASN A 25 29.104 12.723 6.440 1.00 0.00 N ATOM 0 H ASN A 25 31.077 11.054 3.365 1.00 0.00 H new ATOM 0 HA ASN A 25 32.167 10.503 5.259 1.00 0.00 H new ATOM 0 HB2 ASN A 25 29.195 10.164 5.896 1.00 0.00 H new ATOM 0 HB3 ASN A 25 30.421 10.227 7.148 1.00 0.00 H new ATOM 0 HD21 ASN A 25 29.090 13.743 6.415 1.00 0.00 H new ATOM 0 HD22 ASN A 25 28.281 12.209 6.755 1.00 0.00 H new ATOM 418 N GLY A 26 32.260 7.859 4.654 1.00 0.00 N ATOM 419 CA GLY A 26 32.689 6.494 4.938 1.00 0.00 C ATOM 420 C GLY A 26 31.721 5.477 4.342 1.00 0.00 C ATOM 421 O GLY A 26 32.093 4.328 4.103 1.00 0.00 O ATOM 0 H GLY A 26 32.640 8.253 3.793 1.00 0.00 H new ATOM 0 HA2 GLY A 26 33.687 6.332 4.531 1.00 0.00 H new ATOM 0 HA3 GLY A 26 32.756 6.348 6.016 1.00 0.00 H new ATOM 425 N LYS A 27 30.457 5.863 4.194 1.00 0.00 N ATOM 426 CA LYS A 27 29.435 4.897 3.811 1.00 0.00 C ATOM 427 C LYS A 27 29.613 4.509 2.345 1.00 0.00 C ATOM 428 O LYS A 27 30.121 5.299 1.551 1.00 0.00 O ATOM 429 CB LYS A 27 28.034 5.466 4.059 1.00 0.00 C ATOM 430 CG LYS A 27 28.063 6.455 5.229 1.00 0.00 C ATOM 431 CD LYS A 27 26.664 6.594 5.836 1.00 0.00 C ATOM 432 CE LYS A 27 26.744 7.507 7.061 1.00 0.00 C ATOM 433 NZ LYS A 27 25.369 7.816 7.545 1.00 0.00 N ATOM 0 H LYS A 27 30.122 6.817 4.330 1.00 0.00 H new ATOM 0 HA LYS A 27 29.546 4.003 4.425 1.00 0.00 H new ATOM 0 HB2 LYS A 27 27.672 5.965 3.160 1.00 0.00 H new ATOM 0 HB3 LYS A 27 27.338 4.656 4.276 1.00 0.00 H new ATOM 0 HG2 LYS A 27 28.765 6.111 5.989 1.00 0.00 H new ATOM 0 HG3 LYS A 27 28.417 7.427 4.885 1.00 0.00 H new ATOM 0 HD2 LYS A 27 25.974 7.009 5.101 1.00 0.00 H new ATOM 0 HD3 LYS A 27 26.277 5.615 6.120 1.00 0.00 H new ATOM 0 HE2 LYS A 27 27.318 7.023 7.851 1.00 0.00 H new ATOM 0 HE3 LYS A 27 27.267 8.429 6.806 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 25.425 8.437 8.378 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 24.835 8.295 6.792 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 24.885 6.932 7.804 1.00 0.00 H new ATOM 447 N LYS A 28 29.494 3.211 2.082 1.00 0.00 N ATOM 448 CA LYS A 28 29.764 2.642 0.764 1.00 0.00 C ATOM 449 C LYS A 28 28.470 2.044 0.225 1.00 0.00 C ATOM 450 O LYS A 28 27.628 1.637 1.024 1.00 0.00 O ATOM 451 CB LYS A 28 30.855 1.571 0.854 1.00 0.00 C ATOM 452 CG LYS A 28 31.893 2.000 1.894 1.00 0.00 C ATOM 453 CD LYS A 28 33.049 0.998 1.924 1.00 0.00 C ATOM 454 CE LYS A 28 34.057 1.420 2.996 1.00 0.00 C ATOM 455 NZ LYS A 28 35.343 0.698 2.787 1.00 0.00 N ATOM 0 H LYS A 28 29.207 2.522 2.778 1.00 0.00 H new ATOM 0 HA LYS A 28 30.121 3.421 0.090 1.00 0.00 H new ATOM 0 HB2 LYS A 28 30.418 0.612 1.132 1.00 0.00 H new ATOM 0 HB3 LYS A 28 31.330 1.435 -0.118 1.00 0.00 H new ATOM 0 HG2 LYS A 28 32.269 2.995 1.655 1.00 0.00 H new ATOM 0 HG3 LYS A 28 31.429 2.062 2.878 1.00 0.00 H new ATOM 0 HD2 LYS A 28 32.673 -0.003 2.136 1.00 0.00 H new ATOM 0 HD3 LYS A 28 33.534 0.956 0.949 1.00 0.00 H new ATOM 0 HE2 LYS A 28 34.222 2.497 2.951 1.00 0.00 H new ATOM 0 HE3 LYS A 28 33.662 1.199 3.988 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 36.026 0.987 3.517 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 35.180 -0.327 2.851 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 35.722 0.930 1.847 1.00 0.00 H new ATOM 469 N CYS A 29 28.456 1.644 -1.043 1.00 0.00 N ATOM 470 CA CYS A 29 27.254 1.012 -1.575 1.00 0.00 C ATOM 471 C CYS A 29 27.405 -0.481 -1.343 1.00 0.00 C ATOM 472 O CYS A 29 28.289 -1.123 -1.896 1.00 0.00 O ATOM 473 CB CYS A 29 27.126 1.188 -3.091 1.00 0.00 C ATOM 474 SG CYS A 29 26.481 2.827 -3.504 1.00 0.00 S ATOM 0 H CYS A 29 29.231 1.740 -1.699 1.00 0.00 H new ATOM 0 HA CYS A 29 26.388 1.460 -1.088 1.00 0.00 H new ATOM 0 HB2 CYS A 29 28.100 1.048 -3.560 1.00 0.00 H new ATOM 0 HB3 CYS A 29 26.465 0.421 -3.495 1.00 0.00 H new ATOM 0 HG CYS A 29 25.846 3.314 -2.480 1.00 0.00 H new ATOM 479 N CYS A 30 26.650 -1.026 -0.406 1.00 0.00 N ATOM 480 CA CYS A 30 26.697 -2.470 -0.241 1.00 0.00 C ATOM 481 C CYS A 30 25.719 -3.117 -1.211 1.00 0.00 C ATOM 482 O CYS A 30 24.506 -3.058 -1.009 1.00 0.00 O ATOM 483 CB CYS A 30 26.318 -2.820 1.197 1.00 0.00 C ATOM 484 SG CYS A 30 27.598 -2.248 2.345 1.00 0.00 S ATOM 0 H CYS A 30 26.026 -0.523 0.224 1.00 0.00 H new ATOM 0 HA CYS A 30 27.702 -2.839 -0.448 1.00 0.00 H new ATOM 0 HB2 CYS A 30 25.362 -2.361 1.450 1.00 0.00 H new ATOM 0 HB3 CYS A 30 26.189 -3.898 1.294 1.00 0.00 H new ATOM 489 N VAL A 31 26.256 -3.911 -2.131 1.00 0.00 N ATOM 490 CA VAL A 31 25.414 -4.610 -3.094 1.00 0.00 C ATOM 491 C VAL A 31 24.995 -5.933 -2.468 1.00 0.00 C ATOM 492 O VAL A 31 25.818 -6.807 -2.196 1.00 0.00 O ATOM 493 CB VAL A 31 26.174 -4.812 -4.413 1.00 0.00 C ATOM 494 CG1 VAL A 31 25.927 -6.194 -5.030 1.00 0.00 C ATOM 495 CG2 VAL A 31 25.726 -3.761 -5.430 1.00 0.00 C ATOM 0 H VAL A 31 27.256 -4.085 -2.230 1.00 0.00 H new ATOM 0 HA VAL A 31 24.524 -4.028 -3.332 1.00 0.00 H new ATOM 0 HB VAL A 31 27.235 -4.720 -4.180 1.00 0.00 H new ATOM 0 HG11 VAL A 31 26.488 -6.283 -5.960 1.00 0.00 H new ATOM 0 HG12 VAL A 31 26.254 -6.967 -4.334 1.00 0.00 H new ATOM 0 HG13 VAL A 31 24.863 -6.316 -5.235 1.00 0.00 H new ATOM 0 HG21 VAL A 31 26.267 -3.906 -6.365 1.00 0.00 H new ATOM 0 HG22 VAL A 31 24.656 -3.862 -5.610 1.00 0.00 H new ATOM 0 HG23 VAL A 31 25.936 -2.765 -5.040 1.00 0.00 H new ATOM 505 N ASN A 32 23.684 -6.082 -2.333 1.00 0.00 N ATOM 506 CA ASN A 32 23.133 -7.252 -1.669 1.00 0.00 C ATOM 507 C ASN A 32 23.712 -8.517 -2.292 1.00 0.00 C ATOM 508 O ASN A 32 24.336 -8.392 -3.332 1.00 0.00 O ATOM 509 CB ASN A 32 21.609 -7.242 -1.790 1.00 0.00 C ATOM 510 CG ASN A 32 21.005 -8.208 -0.778 1.00 0.00 C ATOM 511 OD1 ASN A 32 21.686 -9.120 -0.307 1.00 0.00 O ATOM 512 ND2 ASN A 32 19.794 -8.000 -0.338 1.00 0.00 N ATOM 513 OXT ASN A 32 23.743 -9.523 -1.603 1.00 0.00 O ATOM 0 H ASN A 32 22.990 -5.415 -2.671 1.00 0.00 H new ATOM 0 HA ASN A 32 23.399 -7.231 -0.612 1.00 0.00 H new ATOM 0 HB2 ASN A 32 21.228 -6.235 -1.618 1.00 0.00 H new ATOM 0 HB3 ASN A 32 21.313 -7.527 -2.800 1.00 0.00 H new ATOM 0 HD21 ASN A 32 19.410 -8.593 0.397 1.00 0.00 H new ATOM 0 HD22 ASN A 32 19.232 -7.244 -0.729 1.00 0.00 H new