USER MOD reduce.3.24.130724 H: found=0, std=0, add=314, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 313 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 THR OG1 : rot 60:sc= -0.394! USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=-0.087) USER MOD Single : A 15 ASN : amide:sc= -12.4! C(o=-12!,f=-21!) USER MOD Single : A 19 SER OG : rot 68:sc= -0.273 USER MOD Single : A 20 GLN : amide:sc= -0.0684 K(o=-0.068,f=-1.8!) USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD Single : A 66 ASN : amide:sc= -0.0424 K(o=-0.042,f=-2.3!) USER MOD Single : A 69 THR OG1 : rot 180:sc= -0.227 USER MOD Single : A 71 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 75 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 78 ASN : amide:sc= -8.97! C(o=-9!,f=-12!) USER MOD Single : A 79 HIS : no HD1:sc= -16.1! C(o=-16!,f=-19!) USER MOD Single : A 80 THR OG1 : rot 160:sc= -4.17! USER MOD Single : A 83 HIS : no HE2:sc= -1.46 X(o=-1.5,f=-1.4) USER MOD ----------------------------------------------------------------- ATOM 133 N THR A 11 -0.234 -2.564 -1.972 1.00 0.00 N ATOM 134 CA THR A 11 0.997 -2.855 -1.254 1.00 0.00 C ATOM 135 C THR A 11 2.166 -2.091 -1.843 1.00 0.00 C ATOM 136 O THR A 11 1.991 -1.197 -2.670 1.00 0.00 O ATOM 137 CB THR A 11 1.305 -4.352 -1.264 1.00 0.00 C ATOM 138 OG1 THR A 11 2.573 -4.605 -0.685 1.00 0.00 O ATOM 139 CG2 THR A 11 1.310 -4.956 -2.652 1.00 0.00 C ATOM 0 HA THR A 11 0.850 -2.535 -0.222 1.00 0.00 H new ATOM 0 HB THR A 11 0.504 -4.814 -0.687 1.00 0.00 H new ATOM 0 HG1 THR A 11 2.579 -4.285 0.241 1.00 0.00 H new ATOM 0 HG21 THR A 11 1.535 -6.020 -2.585 1.00 0.00 H new ATOM 0 HG22 THR A 11 0.331 -4.821 -3.111 1.00 0.00 H new ATOM 0 HG23 THR A 11 2.068 -4.462 -3.261 1.00 0.00 H new ATOM 147 N LEU A 12 3.359 -2.452 -1.401 1.00 0.00 N ATOM 148 CA LEU A 12 4.572 -1.808 -1.863 1.00 0.00 C ATOM 149 C LEU A 12 5.082 -2.439 -3.138 1.00 0.00 C ATOM 150 O LEU A 12 5.219 -3.659 -3.237 1.00 0.00 O ATOM 151 CB LEU A 12 5.636 -1.870 -0.782 1.00 0.00 C ATOM 152 CG LEU A 12 5.397 -0.922 0.388 1.00 0.00 C ATOM 153 CD1 LEU A 12 4.095 -1.273 1.088 1.00 0.00 C ATOM 154 CD2 LEU A 12 6.556 -0.990 1.352 1.00 0.00 C ATOM 0 H LEU A 12 3.511 -3.194 -0.718 1.00 0.00 H new ATOM 0 HA LEU A 12 4.340 -0.765 -2.079 1.00 0.00 H new ATOM 0 HB2 LEU A 12 5.693 -2.890 -0.402 1.00 0.00 H new ATOM 0 HB3 LEU A 12 6.604 -1.642 -1.228 1.00 0.00 H new ATOM 0 HG LEU A 12 5.320 0.098 0.011 1.00 0.00 H new ATOM 0 HD11 LEU A 12 3.934 -0.590 1.922 1.00 0.00 H new ATOM 0 HD12 LEU A 12 3.268 -1.186 0.383 1.00 0.00 H new ATOM 0 HD13 LEU A 12 4.147 -2.296 1.462 1.00 0.00 H new ATOM 0 HD21 LEU A 12 6.377 -0.310 2.185 1.00 0.00 H new ATOM 0 HD22 LEU A 12 6.656 -2.008 1.730 1.00 0.00 H new ATOM 0 HD23 LEU A 12 7.473 -0.702 0.839 1.00 0.00 H new ATOM 166 N GLN A 13 5.368 -1.595 -4.112 1.00 0.00 N ATOM 167 CA GLN A 13 5.873 -2.063 -5.390 1.00 0.00 C ATOM 168 C GLN A 13 7.373 -2.090 -5.378 1.00 0.00 C ATOM 169 O GLN A 13 8.040 -1.567 -6.270 1.00 0.00 O ATOM 170 CB GLN A 13 5.383 -1.185 -6.506 1.00 0.00 C ATOM 171 CG GLN A 13 3.895 -1.317 -6.731 1.00 0.00 C ATOM 172 CD GLN A 13 3.553 -1.795 -8.129 1.00 0.00 C ATOM 173 OE1 GLN A 13 4.026 -1.242 -9.121 1.00 0.00 O ATOM 174 NE2 GLN A 13 2.730 -2.834 -8.211 1.00 0.00 N ATOM 0 H GLN A 13 5.260 -0.583 -4.043 1.00 0.00 H new ATOM 0 HA GLN A 13 5.502 -3.075 -5.556 1.00 0.00 H new ATOM 0 HB2 GLN A 13 5.623 -0.146 -6.279 1.00 0.00 H new ATOM 0 HB3 GLN A 13 5.911 -1.441 -7.425 1.00 0.00 H new ATOM 0 HG2 GLN A 13 3.482 -2.015 -6.002 1.00 0.00 H new ATOM 0 HG3 GLN A 13 3.418 -0.353 -6.555 1.00 0.00 H new ATOM 0 HE21 GLN A 13 2.362 -3.261 -7.361 1.00 0.00 H new ATOM 0 HE22 GLN A 13 2.466 -3.205 -9.124 1.00 0.00 H new ATOM 183 N GLU A 14 7.872 -2.687 -4.327 1.00 0.00 N ATOM 184 CA GLU A 14 9.304 -2.804 -4.091 1.00 0.00 C ATOM 185 C GLU A 14 10.086 -2.180 -5.217 1.00 0.00 C ATOM 186 O GLU A 14 10.064 -2.632 -6.362 1.00 0.00 O ATOM 187 CB GLU A 14 9.746 -4.243 -3.895 1.00 0.00 C ATOM 188 CG GLU A 14 11.182 -4.372 -3.398 1.00 0.00 C ATOM 189 CD GLU A 14 11.731 -5.777 -3.561 1.00 0.00 C ATOM 190 OE1 GLU A 14 11.465 -6.401 -4.610 1.00 0.00 O ATOM 191 OE2 GLU A 14 12.425 -6.255 -2.640 1.00 0.00 O ATOM 0 H GLU A 14 7.298 -3.112 -3.599 1.00 0.00 H new ATOM 0 HA GLU A 14 9.509 -2.266 -3.165 1.00 0.00 H new ATOM 0 HB2 GLU A 14 9.078 -4.727 -3.183 1.00 0.00 H new ATOM 0 HB3 GLU A 14 9.647 -4.778 -4.839 1.00 0.00 H new ATOM 0 HG2 GLU A 14 11.816 -3.673 -3.943 1.00 0.00 H new ATOM 0 HG3 GLU A 14 11.226 -4.088 -2.346 1.00 0.00 H new ATOM 198 N ASN A 15 10.757 -1.126 -4.855 1.00 0.00 N ATOM 199 CA ASN A 15 11.565 -0.355 -5.771 1.00 0.00 C ATOM 200 C ASN A 15 12.349 -1.234 -6.730 1.00 0.00 C ATOM 201 O ASN A 15 13.402 -1.765 -6.378 1.00 0.00 O ATOM 202 CB ASN A 15 12.517 0.509 -4.976 1.00 0.00 C ATOM 203 CG ASN A 15 12.761 1.844 -5.626 1.00 0.00 C ATOM 204 OD1 ASN A 15 13.752 2.043 -6.328 1.00 0.00 O ATOM 205 ND2 ASN A 15 11.849 2.763 -5.390 1.00 0.00 N ATOM 0 H ASN A 15 10.762 -0.767 -3.900 1.00 0.00 H new ATOM 0 HA ASN A 15 10.897 0.261 -6.373 1.00 0.00 H new ATOM 0 HB2 ASN A 15 12.113 0.664 -3.975 1.00 0.00 H new ATOM 0 HB3 ASN A 15 13.466 -0.014 -4.859 1.00 0.00 H new ATOM 0 HD21 ASN A 15 11.945 3.693 -5.797 1.00 0.00 H new ATOM 0 HD22 ASN A 15 11.046 2.545 -4.800 1.00 0.00 H new ATOM 212 N PRO A 16 11.866 -1.380 -7.972 1.00 0.00 N ATOM 213 CA PRO A 16 12.552 -2.172 -8.986 1.00 0.00 C ATOM 214 C PRO A 16 13.849 -1.497 -9.408 1.00 0.00 C ATOM 215 O PRO A 16 14.548 -1.952 -10.313 1.00 0.00 O ATOM 216 CB PRO A 16 11.561 -2.228 -10.159 1.00 0.00 C ATOM 217 CG PRO A 16 10.273 -1.686 -9.624 1.00 0.00 C ATOM 218 CD PRO A 16 10.641 -0.766 -8.494 1.00 0.00 C ATOM 0 HA PRO A 16 12.827 -3.163 -8.626 1.00 0.00 H new ATOM 0 HB2 PRO A 16 11.916 -1.634 -11.001 1.00 0.00 H new ATOM 0 HB3 PRO A 16 11.437 -3.249 -10.519 1.00 0.00 H new ATOM 0 HG2 PRO A 16 9.725 -1.150 -10.399 1.00 0.00 H new ATOM 0 HG3 PRO A 16 9.627 -2.492 -9.275 1.00 0.00 H new ATOM 0 HD2 PRO A 16 10.813 0.253 -8.840 1.00 0.00 H new ATOM 0 HD3 PRO A 16 9.857 -0.718 -7.738 1.00 0.00 H new ATOM 226 N PHE A 17 14.149 -0.406 -8.721 1.00 0.00 N ATOM 227 CA PHE A 17 15.349 0.376 -8.967 1.00 0.00 C ATOM 228 C PHE A 17 16.311 0.231 -7.800 1.00 0.00 C ATOM 229 O PHE A 17 17.463 -0.170 -7.967 1.00 0.00 O ATOM 230 CB PHE A 17 14.982 1.851 -9.139 1.00 0.00 C ATOM 231 CG PHE A 17 16.169 2.733 -9.398 1.00 0.00 C ATOM 232 CD1 PHE A 17 17.064 3.025 -8.381 1.00 0.00 C ATOM 233 CD2 PHE A 17 16.393 3.266 -10.656 1.00 0.00 C ATOM 234 CE1 PHE A 17 18.160 3.834 -8.614 1.00 0.00 C ATOM 235 CE2 PHE A 17 17.486 4.076 -10.896 1.00 0.00 C ATOM 236 CZ PHE A 17 18.372 4.360 -9.874 1.00 0.00 C ATOM 0 H PHE A 17 13.563 -0.036 -7.973 1.00 0.00 H new ATOM 0 HA PHE A 17 15.826 0.011 -9.877 1.00 0.00 H new ATOM 0 HB2 PHE A 17 14.278 1.949 -9.966 1.00 0.00 H new ATOM 0 HB3 PHE A 17 14.470 2.198 -8.242 1.00 0.00 H new ATOM 0 HD1 PHE A 17 16.903 2.616 -7.395 1.00 0.00 H new ATOM 0 HD2 PHE A 17 15.705 3.046 -11.459 1.00 0.00 H new ATOM 0 HE1 PHE A 17 18.850 4.055 -7.813 1.00 0.00 H new ATOM 0 HE2 PHE A 17 17.648 4.487 -11.882 1.00 0.00 H new ATOM 0 HZ PHE A 17 19.228 4.992 -10.060 1.00 0.00 H new ATOM 246 N PHE A 18 15.816 0.564 -6.614 1.00 0.00 N ATOM 247 CA PHE A 18 16.605 0.478 -5.394 1.00 0.00 C ATOM 248 C PHE A 18 16.793 -0.975 -4.981 1.00 0.00 C ATOM 249 O PHE A 18 17.767 -1.322 -4.310 1.00 0.00 O ATOM 250 CB PHE A 18 15.909 1.245 -4.270 1.00 0.00 C ATOM 251 CG PHE A 18 16.807 2.198 -3.538 1.00 0.00 C ATOM 252 CD1 PHE A 18 17.889 1.728 -2.814 1.00 0.00 C ATOM 253 CD2 PHE A 18 16.569 3.562 -3.570 1.00 0.00 C ATOM 254 CE1 PHE A 18 18.719 2.598 -2.134 1.00 0.00 C ATOM 255 CE2 PHE A 18 17.395 4.439 -2.893 1.00 0.00 C ATOM 256 CZ PHE A 18 18.472 3.957 -2.175 1.00 0.00 C ATOM 0 H PHE A 18 14.863 0.899 -6.472 1.00 0.00 H new ATOM 0 HA PHE A 18 17.584 0.919 -5.583 1.00 0.00 H new ATOM 0 HB2 PHE A 18 15.070 1.801 -4.688 1.00 0.00 H new ATOM 0 HB3 PHE A 18 15.496 0.531 -3.558 1.00 0.00 H new ATOM 0 HD1 PHE A 18 18.087 0.667 -2.780 1.00 0.00 H new ATOM 0 HD2 PHE A 18 15.729 3.944 -4.130 1.00 0.00 H new ATOM 0 HE1 PHE A 18 19.559 2.217 -1.572 1.00 0.00 H new ATOM 0 HE2 PHE A 18 17.199 5.500 -2.925 1.00 0.00 H new ATOM 0 HZ PHE A 18 19.120 4.641 -1.647 1.00 0.00 H new ATOM 266 N SER A 19 15.850 -1.819 -5.380 1.00 0.00 N ATOM 267 CA SER A 19 15.905 -3.237 -5.046 1.00 0.00 C ATOM 268 C SER A 19 17.291 -3.808 -5.322 1.00 0.00 C ATOM 269 O SER A 19 17.614 -4.160 -6.457 1.00 0.00 O ATOM 270 CB SER A 19 14.850 -4.015 -5.835 1.00 0.00 C ATOM 271 OG SER A 19 13.566 -3.863 -5.256 1.00 0.00 O ATOM 0 H SER A 19 15.038 -1.547 -5.935 1.00 0.00 H new ATOM 0 HA SER A 19 15.696 -3.340 -3.981 1.00 0.00 H new ATOM 0 HB2 SER A 19 14.831 -3.664 -6.867 1.00 0.00 H new ATOM 0 HB3 SER A 19 15.117 -5.071 -5.862 1.00 0.00 H new ATOM 0 HG SER A 19 13.264 -2.937 -5.367 1.00 0.00 H new ATOM 277 N GLN A 20 18.104 -3.895 -4.276 1.00 0.00 N ATOM 278 CA GLN A 20 19.459 -4.422 -4.397 1.00 0.00 C ATOM 279 C GLN A 20 19.764 -5.377 -3.247 1.00 0.00 C ATOM 280 O GLN A 20 19.390 -5.120 -2.106 1.00 0.00 O ATOM 281 CB GLN A 20 20.470 -3.272 -4.401 1.00 0.00 C ATOM 282 CG GLN A 20 21.857 -3.677 -3.929 1.00 0.00 C ATOM 283 CD GLN A 20 22.929 -2.696 -4.359 1.00 0.00 C ATOM 284 OE1 GLN A 20 22.744 -1.935 -5.310 1.00 0.00 O ATOM 285 NE2 GLN A 20 24.058 -2.708 -3.661 1.00 0.00 N ATOM 0 H GLN A 20 17.848 -3.607 -3.332 1.00 0.00 H new ATOM 0 HA GLN A 20 19.536 -4.970 -5.336 1.00 0.00 H new ATOM 0 HB2 GLN A 20 20.543 -2.868 -5.411 1.00 0.00 H new ATOM 0 HB3 GLN A 20 20.098 -2.471 -3.763 1.00 0.00 H new ATOM 0 HG2 GLN A 20 21.858 -3.757 -2.842 1.00 0.00 H new ATOM 0 HG3 GLN A 20 22.096 -4.665 -4.321 1.00 0.00 H new ATOM 0 HE21 GLN A 20 24.168 -3.355 -2.881 1.00 0.00 H new ATOM 0 HE22 GLN A 20 24.815 -2.070 -3.905 1.00 0.00 H new ATOM 294 N PRO A 21 20.455 -6.495 -3.532 1.00 0.00 N ATOM 295 CA PRO A 21 20.813 -7.482 -2.518 1.00 0.00 C ATOM 296 C PRO A 21 21.134 -6.842 -1.171 1.00 0.00 C ATOM 297 O PRO A 21 22.299 -6.629 -0.838 1.00 0.00 O ATOM 298 CB PRO A 21 22.059 -8.128 -3.116 1.00 0.00 C ATOM 299 CG PRO A 21 21.859 -8.057 -4.595 1.00 0.00 C ATOM 300 CD PRO A 21 20.947 -6.881 -4.865 1.00 0.00 C ATOM 0 HA PRO A 21 20.002 -8.179 -2.307 1.00 0.00 H new ATOM 0 HB2 PRO A 21 22.962 -7.598 -2.814 1.00 0.00 H new ATOM 0 HB3 PRO A 21 22.168 -9.160 -2.781 1.00 0.00 H new ATOM 0 HG2 PRO A 21 22.813 -7.930 -5.107 1.00 0.00 H new ATOM 0 HG3 PRO A 21 21.417 -8.981 -4.969 1.00 0.00 H new ATOM 0 HD2 PRO A 21 21.484 -6.062 -5.344 1.00 0.00 H new ATOM 0 HD3 PRO A 21 20.127 -7.156 -5.528 1.00 0.00 H new ATOM 308 N GLY A 22 20.093 -6.531 -0.402 1.00 0.00 N ATOM 309 CA GLY A 22 20.288 -5.915 0.896 1.00 0.00 C ATOM 310 C GLY A 22 19.412 -4.692 1.096 1.00 0.00 C ATOM 311 O GLY A 22 19.372 -4.122 2.187 1.00 0.00 O ATOM 0 H GLY A 22 19.119 -6.695 -0.656 1.00 0.00 H new ATOM 0 HA2 GLY A 22 20.072 -6.644 1.677 1.00 0.00 H new ATOM 0 HA3 GLY A 22 21.334 -5.630 1.006 1.00 0.00 H new ATOM 315 N ALA A 23 18.707 -4.284 0.044 1.00 0.00 N ATOM 316 CA ALA A 23 17.832 -3.118 0.122 1.00 0.00 C ATOM 317 C ALA A 23 16.789 -3.122 -0.974 1.00 0.00 C ATOM 318 O ALA A 23 17.061 -2.814 -2.134 1.00 0.00 O ATOM 319 CB ALA A 23 18.651 -1.839 0.081 1.00 0.00 C ATOM 0 H ALA A 23 18.724 -4.741 -0.868 1.00 0.00 H new ATOM 0 HA ALA A 23 17.301 -3.166 1.073 1.00 0.00 H new ATOM 0 HB1 ALA A 23 17.985 -0.978 0.140 1.00 0.00 H new ATOM 0 HB2 ALA A 23 19.341 -1.822 0.924 1.00 0.00 H new ATOM 0 HB3 ALA A 23 19.215 -1.798 -0.851 1.00 0.00 H new ATOM 325 N PRO A 24 15.576 -3.513 -0.593 1.00 0.00 N ATOM 326 CA PRO A 24 14.433 -3.630 -1.465 1.00 0.00 C ATOM 327 C PRO A 24 13.407 -2.525 -1.270 1.00 0.00 C ATOM 328 O PRO A 24 12.283 -2.780 -0.843 1.00 0.00 O ATOM 329 CB PRO A 24 13.878 -4.967 -0.989 1.00 0.00 C ATOM 330 CG PRO A 24 14.236 -5.047 0.474 1.00 0.00 C ATOM 331 CD PRO A 24 15.213 -3.938 0.751 1.00 0.00 C ATOM 0 HA PRO A 24 14.683 -3.560 -2.524 1.00 0.00 H new ATOM 0 HB2 PRO A 24 12.799 -5.019 -1.133 1.00 0.00 H new ATOM 0 HB3 PRO A 24 14.315 -5.795 -1.547 1.00 0.00 H new ATOM 0 HG2 PRO A 24 13.346 -4.941 1.095 1.00 0.00 H new ATOM 0 HG3 PRO A 24 14.676 -6.016 0.711 1.00 0.00 H new ATOM 0 HD2 PRO A 24 14.761 -3.130 1.326 1.00 0.00 H new ATOM 0 HD3 PRO A 24 16.077 -4.287 1.316 1.00 0.00 H new ATOM 339 N ILE A 25 13.802 -1.306 -1.596 1.00 0.00 N ATOM 340 CA ILE A 25 12.941 -0.157 -1.485 1.00 0.00 C ATOM 341 C ILE A 25 11.527 -0.446 -1.960 1.00 0.00 C ATOM 342 O ILE A 25 11.181 -1.591 -2.245 1.00 0.00 O ATOM 343 CB ILE A 25 13.557 0.987 -2.273 1.00 0.00 C ATOM 344 CG1 ILE A 25 14.820 1.402 -1.568 1.00 0.00 C ATOM 345 CG2 ILE A 25 12.609 2.162 -2.356 1.00 0.00 C ATOM 346 CD1 ILE A 25 14.569 1.597 -0.098 1.00 0.00 C ATOM 0 H ILE A 25 14.736 -1.092 -1.946 1.00 0.00 H new ATOM 0 HA ILE A 25 12.857 0.115 -0.433 1.00 0.00 H new ATOM 0 HB ILE A 25 13.768 0.659 -3.291 1.00 0.00 H new ATOM 0 HG12 ILE A 25 15.589 0.644 -1.713 1.00 0.00 H new ATOM 0 HG13 ILE A 25 15.198 2.327 -2.003 1.00 0.00 H new ATOM 0 HG21 ILE A 25 13.075 2.966 -2.925 1.00 0.00 H new ATOM 0 HG22 ILE A 25 11.689 1.853 -2.852 1.00 0.00 H new ATOM 0 HG23 ILE A 25 12.379 2.515 -1.351 1.00 0.00 H new ATOM 0 HD11 ILE A 25 15.495 1.897 0.393 1.00 0.00 H new ATOM 0 HD12 ILE A 25 13.816 2.373 0.043 1.00 0.00 H new ATOM 0 HD13 ILE A 25 14.214 0.663 0.337 1.00 0.00 H new ATOM 358 N LEU A 26 10.684 0.579 -1.962 1.00 0.00 N ATOM 359 CA LEU A 26 9.292 0.390 -2.301 1.00 0.00 C ATOM 360 C LEU A 26 8.638 1.585 -2.927 1.00 0.00 C ATOM 361 O LEU A 26 9.281 2.488 -3.454 1.00 0.00 O ATOM 362 CB LEU A 26 8.591 0.077 -1.008 1.00 0.00 C ATOM 363 CG LEU A 26 9.575 -0.227 0.094 1.00 0.00 C ATOM 364 CD1 LEU A 26 9.065 0.232 1.439 1.00 0.00 C ATOM 365 CD2 LEU A 26 9.927 -1.703 0.113 1.00 0.00 C ATOM 0 H LEU A 26 10.943 1.539 -1.734 1.00 0.00 H new ATOM 0 HA LEU A 26 9.225 -0.403 -3.046 1.00 0.00 H new ATOM 0 HB2 LEU A 26 7.967 0.922 -0.717 1.00 0.00 H new ATOM 0 HB3 LEU A 26 7.927 -0.776 -1.150 1.00 0.00 H new ATOM 0 HG LEU A 26 10.486 0.334 -0.114 1.00 0.00 H new ATOM 0 HD11 LEU A 26 9.801 -0.004 2.207 1.00 0.00 H new ATOM 0 HD12 LEU A 26 8.897 1.309 1.416 1.00 0.00 H new ATOM 0 HD13 LEU A 26 8.128 -0.277 1.666 1.00 0.00 H new ATOM 0 HD21 LEU A 26 10.638 -1.897 0.916 1.00 0.00 H new ATOM 0 HD22 LEU A 26 9.024 -2.290 0.278 1.00 0.00 H new ATOM 0 HD23 LEU A 26 10.373 -1.983 -0.842 1.00 0.00 H new ATOM 377 N GLN A 27 7.325 1.544 -2.850 1.00 0.00 N ATOM 378 CA GLN A 27 6.486 2.595 -3.393 1.00 0.00 C ATOM 379 C GLN A 27 5.020 2.143 -3.473 1.00 0.00 C ATOM 380 O GLN A 27 4.445 2.049 -4.557 1.00 0.00 O ATOM 381 CB GLN A 27 7.027 3.000 -4.769 1.00 0.00 C ATOM 382 CG GLN A 27 6.108 3.924 -5.554 1.00 0.00 C ATOM 383 CD GLN A 27 6.744 4.430 -6.834 1.00 0.00 C ATOM 384 OE1 GLN A 27 6.960 5.631 -7.003 1.00 0.00 O ATOM 385 NE2 GLN A 27 7.050 3.513 -7.745 1.00 0.00 N ATOM 0 H GLN A 27 6.808 0.783 -2.410 1.00 0.00 H new ATOM 0 HA GLN A 27 6.512 3.462 -2.732 1.00 0.00 H new ATOM 0 HB2 GLN A 27 7.991 3.491 -4.638 1.00 0.00 H new ATOM 0 HB3 GLN A 27 7.206 2.099 -5.356 1.00 0.00 H new ATOM 0 HG2 GLN A 27 5.186 3.394 -5.795 1.00 0.00 H new ATOM 0 HG3 GLN A 27 5.833 4.774 -4.929 1.00 0.00 H new ATOM 0 HE21 GLN A 27 6.854 2.529 -7.564 1.00 0.00 H new ATOM 0 HE22 GLN A 27 7.481 3.793 -8.626 1.00 0.00 H new ATOM 394 N CYS A 28 4.427 1.860 -2.304 1.00 0.00 N ATOM 395 CA CYS A 28 3.029 1.413 -2.214 1.00 0.00 C ATOM 396 C CYS A 28 2.238 1.779 -3.464 1.00 0.00 C ATOM 397 O CYS A 28 1.972 2.953 -3.721 1.00 0.00 O ATOM 398 CB CYS A 28 2.330 2.010 -0.984 1.00 0.00 C ATOM 399 SG CYS A 28 3.007 1.452 0.618 1.00 0.00 S ATOM 0 H CYS A 28 4.898 1.933 -1.402 1.00 0.00 H new ATOM 0 HA CYS A 28 3.056 0.327 -2.120 1.00 0.00 H new ATOM 0 HB2 CYS A 28 2.399 3.097 -1.034 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.271 1.756 -1.025 1.00 0.00 H new ATOM 404 N MET A 29 1.853 0.766 -4.232 1.00 0.00 N ATOM 405 CA MET A 29 1.076 0.987 -5.448 1.00 0.00 C ATOM 406 C MET A 29 0.338 -0.282 -5.861 1.00 0.00 C ATOM 407 O MET A 29 0.939 -1.217 -6.387 1.00 0.00 O ATOM 408 CB MET A 29 1.979 1.463 -6.589 1.00 0.00 C ATOM 409 CG MET A 29 1.437 2.682 -7.322 1.00 0.00 C ATOM 410 SD MET A 29 1.947 4.236 -6.560 1.00 0.00 S ATOM 411 CE MET A 29 1.741 5.376 -7.926 1.00 0.00 C ATOM 0 H MET A 29 2.065 -0.212 -4.036 1.00 0.00 H new ATOM 0 HA MET A 29 0.340 1.763 -5.237 1.00 0.00 H new ATOM 0 HB2 MET A 29 2.965 1.698 -6.188 1.00 0.00 H new ATOM 0 HB3 MET A 29 2.111 0.649 -7.302 1.00 0.00 H new ATOM 0 HG2 MET A 29 1.779 2.660 -8.357 1.00 0.00 H new ATOM 0 HG3 MET A 29 0.348 2.633 -7.344 1.00 0.00 H new ATOM 0 HE1 MET A 29 2.018 6.381 -7.607 1.00 0.00 H new ATOM 0 HE2 MET A 29 2.379 5.070 -8.755 1.00 0.00 H new ATOM 0 HE3 MET A 29 0.700 5.373 -8.249 1.00 0.00 H new ATOM 894 N VAL A 61 -1.471 5.519 0.502 1.00 0.00 N ATOM 895 CA VAL A 61 -0.416 6.514 0.661 1.00 0.00 C ATOM 896 C VAL A 61 0.444 6.185 1.876 1.00 0.00 C ATOM 897 O VAL A 61 0.346 6.836 2.917 1.00 0.00 O ATOM 898 CB VAL A 61 -0.991 7.934 0.812 1.00 0.00 C ATOM 899 CG1 VAL A 61 0.123 8.969 0.743 1.00 0.00 C ATOM 900 CG2 VAL A 61 -2.042 8.200 -0.256 1.00 0.00 C ATOM 0 HA VAL A 61 0.195 6.486 -0.241 1.00 0.00 H new ATOM 0 HB VAL A 61 -1.470 8.012 1.788 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -0.301 9.967 0.851 1.00 0.00 H new ATOM 0 HG12 VAL A 61 0.837 8.789 1.546 1.00 0.00 H new ATOM 0 HG13 VAL A 61 0.631 8.893 -0.218 1.00 0.00 H new ATOM 0 HG21 VAL A 61 -2.438 9.208 -0.134 1.00 0.00 H new ATOM 0 HG22 VAL A 61 -1.590 8.105 -1.243 1.00 0.00 H new ATOM 0 HG23 VAL A 61 -2.852 7.478 -0.157 1.00 0.00 H new ATOM 910 N ALA A 62 1.276 5.156 1.730 1.00 0.00 N ATOM 911 CA ALA A 62 2.161 4.695 2.800 1.00 0.00 C ATOM 912 C ALA A 62 1.812 5.291 4.161 1.00 0.00 C ATOM 913 O ALA A 62 2.217 6.409 4.481 1.00 0.00 O ATOM 914 CB ALA A 62 3.614 4.998 2.467 1.00 0.00 C ATOM 0 H ALA A 62 1.356 4.618 0.867 1.00 0.00 H new ATOM 0 HA ALA A 62 2.016 3.617 2.870 1.00 0.00 H new ATOM 0 HB1 ALA A 62 4.254 4.647 3.277 1.00 0.00 H new ATOM 0 HB2 ALA A 62 3.888 4.492 1.542 1.00 0.00 H new ATOM 0 HB3 ALA A 62 3.742 6.073 2.344 1.00 0.00 H new ATOM 920 N LYS A 63 1.104 4.516 4.979 1.00 0.00 N ATOM 921 CA LYS A 63 0.757 4.944 6.324 1.00 0.00 C ATOM 922 C LYS A 63 2.017 5.430 7.009 1.00 0.00 C ATOM 923 O LYS A 63 2.009 6.380 7.792 1.00 0.00 O ATOM 924 CB LYS A 63 0.174 3.772 7.107 1.00 0.00 C ATOM 925 CG LYS A 63 -0.291 4.142 8.505 1.00 0.00 C ATOM 926 CD LYS A 63 0.057 3.058 9.511 1.00 0.00 C ATOM 927 CE LYS A 63 -1.190 2.363 10.031 1.00 0.00 C ATOM 928 NZ LYS A 63 -1.220 2.312 11.519 1.00 0.00 N ATOM 0 H LYS A 63 0.761 3.588 4.730 1.00 0.00 H new ATOM 0 HA LYS A 63 0.016 5.742 6.281 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -0.668 3.358 6.551 1.00 0.00 H new ATOM 0 HB3 LYS A 63 0.925 2.986 7.180 1.00 0.00 H new ATOM 0 HG2 LYS A 63 0.171 5.082 8.807 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -1.369 4.304 8.500 1.00 0.00 H new ATOM 0 HD2 LYS A 63 0.716 2.325 9.045 1.00 0.00 H new ATOM 0 HD3 LYS A 63 0.606 3.496 10.345 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -2.075 2.886 9.668 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -1.233 1.349 9.632 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -2.087 1.830 11.832 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -0.389 1.791 11.865 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -1.205 3.280 11.900 1.00 0.00 H new ATOM 942 N SER A 64 3.103 4.753 6.671 1.00 0.00 N ATOM 943 CA SER A 64 4.420 5.061 7.194 1.00 0.00 C ATOM 944 C SER A 64 5.422 5.014 6.058 1.00 0.00 C ATOM 945 O SER A 64 5.044 4.847 4.899 1.00 0.00 O ATOM 946 CB SER A 64 4.810 4.069 8.291 1.00 0.00 C ATOM 947 OG SER A 64 4.112 4.339 9.495 1.00 0.00 O ATOM 0 H SER A 64 3.093 3.968 6.020 1.00 0.00 H new ATOM 0 HA SER A 64 4.411 6.058 7.634 1.00 0.00 H new ATOM 0 HB2 SER A 64 4.593 3.053 7.961 1.00 0.00 H new ATOM 0 HB3 SER A 64 5.884 4.123 8.470 1.00 0.00 H new ATOM 0 HG SER A 64 4.378 3.690 10.180 1.00 0.00 H new ATOM 953 N TYR A 65 6.692 5.169 6.377 1.00 0.00 N ATOM 954 CA TYR A 65 7.715 5.147 5.345 1.00 0.00 C ATOM 955 C TYR A 65 9.102 4.953 5.915 1.00 0.00 C ATOM 956 O TYR A 65 9.353 5.200 7.095 1.00 0.00 O ATOM 957 CB TYR A 65 7.713 6.466 4.579 1.00 0.00 C ATOM 958 CG TYR A 65 7.495 7.675 5.461 1.00 0.00 C ATOM 959 CD1 TYR A 65 8.447 8.052 6.399 1.00 0.00 C ATOM 960 CD2 TYR A 65 6.340 8.441 5.353 1.00 0.00 C ATOM 961 CE1 TYR A 65 8.254 9.155 7.209 1.00 0.00 C ATOM 962 CE2 TYR A 65 6.141 9.547 6.157 1.00 0.00 C ATOM 963 CZ TYR A 65 7.099 9.900 7.083 1.00 0.00 C ATOM 964 OH TYR A 65 6.903 10.999 7.888 1.00 0.00 O ATOM 0 H TYR A 65 7.039 5.310 7.326 1.00 0.00 H new ATOM 0 HA TYR A 65 7.478 4.307 4.692 1.00 0.00 H new ATOM 0 HB2 TYR A 65 8.663 6.575 4.055 1.00 0.00 H new ATOM 0 HB3 TYR A 65 6.932 6.435 3.819 1.00 0.00 H new ATOM 0 HD1 TYR A 65 9.354 7.473 6.497 1.00 0.00 H new ATOM 0 HD2 TYR A 65 5.586 8.167 4.629 1.00 0.00 H new ATOM 0 HE1 TYR A 65 9.003 9.432 7.936 1.00 0.00 H new ATOM 0 HE2 TYR A 65 5.239 10.132 6.060 1.00 0.00 H new ATOM 0 HH TYR A 65 6.041 11.413 7.672 1.00 0.00 H new ATOM 974 N ASN A 66 10.016 4.575 5.037 1.00 0.00 N ATOM 975 CA ASN A 66 11.412 4.420 5.413 1.00 0.00 C ATOM 976 C ASN A 66 12.248 5.071 4.338 1.00 0.00 C ATOM 977 O ASN A 66 13.382 4.687 4.054 1.00 0.00 O ATOM 978 CB ASN A 66 11.790 2.960 5.596 1.00 0.00 C ATOM 979 CG ASN A 66 12.229 2.647 7.011 1.00 0.00 C ATOM 980 OD1 ASN A 66 11.430 2.693 7.947 1.00 0.00 O ATOM 981 ND2 ASN A 66 13.507 2.325 7.173 1.00 0.00 N ATOM 0 H ASN A 66 9.817 4.370 4.058 1.00 0.00 H new ATOM 0 HA ASN A 66 11.590 4.899 6.376 1.00 0.00 H new ATOM 0 HB2 ASN A 66 10.938 2.332 5.336 1.00 0.00 H new ATOM 0 HB3 ASN A 66 12.594 2.707 4.905 1.00 0.00 H new ATOM 0 HD21 ASN A 66 13.863 2.103 8.103 1.00 0.00 H new ATOM 0 HD22 ASN A 66 14.133 2.300 6.368 1.00 0.00 H new ATOM 988 N ARG A 67 11.618 6.064 3.756 1.00 0.00 N ATOM 989 CA ARG A 67 12.174 6.868 2.678 1.00 0.00 C ATOM 990 C ARG A 67 13.661 6.609 2.469 1.00 0.00 C ATOM 991 O ARG A 67 14.457 6.640 3.407 1.00 0.00 O ATOM 992 CB ARG A 67 11.925 8.345 2.969 1.00 0.00 C ATOM 993 CG ARG A 67 12.063 8.686 4.435 1.00 0.00 C ATOM 994 CD ARG A 67 12.020 10.188 4.669 1.00 0.00 C ATOM 995 NE ARG A 67 11.225 10.536 5.843 1.00 0.00 N ATOM 996 CZ ARG A 67 11.712 10.556 7.079 1.00 0.00 C ATOM 997 NH1 ARG A 67 12.991 10.278 7.292 1.00 0.00 N ATOM 998 NH2 ARG A 67 10.923 10.858 8.102 1.00 0.00 N ATOM 0 H ARG A 67 10.676 6.348 4.023 1.00 0.00 H new ATOM 0 HA ARG A 67 11.673 6.582 1.753 1.00 0.00 H new ATOM 0 HB2 ARG A 67 12.628 8.947 2.393 1.00 0.00 H new ATOM 0 HB3 ARG A 67 10.924 8.613 2.631 1.00 0.00 H new ATOM 0 HG2 ARG A 67 11.261 8.207 4.997 1.00 0.00 H new ATOM 0 HG3 ARG A 67 13.003 8.285 4.815 1.00 0.00 H new ATOM 0 HD2 ARG A 67 13.035 10.565 4.794 1.00 0.00 H new ATOM 0 HD3 ARG A 67 11.603 10.680 3.790 1.00 0.00 H new ATOM 0 HE ARG A 67 10.243 10.777 5.707 1.00 0.00 H new ATOM 0 HH11 ARG A 67 13.601 10.049 6.507 1.00 0.00 H new ATOM 0 HH12 ARG A 67 13.365 10.293 8.241 1.00 0.00 H new ATOM 0 HH21 ARG A 67 9.940 11.076 7.941 1.00 0.00 H new ATOM 0 HH22 ARG A 67 11.300 10.873 9.050 1.00 0.00 H new ATOM 1012 N VAL A 68 14.014 6.362 1.215 1.00 0.00 N ATOM 1013 CA VAL A 68 15.396 6.104 0.826 1.00 0.00 C ATOM 1014 C VAL A 68 15.738 6.883 -0.430 1.00 0.00 C ATOM 1015 O VAL A 68 16.439 6.397 -1.314 1.00 0.00 O ATOM 1016 CB VAL A 68 15.651 4.601 0.577 1.00 0.00 C ATOM 1017 CG1 VAL A 68 14.978 3.754 1.646 1.00 0.00 C ATOM 1018 CG2 VAL A 68 15.172 4.183 -0.812 1.00 0.00 C ATOM 0 H VAL A 68 13.353 6.335 0.439 1.00 0.00 H new ATOM 0 HA VAL A 68 16.032 6.427 1.651 1.00 0.00 H new ATOM 0 HB VAL A 68 16.727 4.435 0.630 1.00 0.00 H new ATOM 0 HG11 VAL A 68 15.171 2.699 1.450 1.00 0.00 H new ATOM 0 HG12 VAL A 68 15.376 4.020 2.625 1.00 0.00 H new ATOM 0 HG13 VAL A 68 13.903 3.935 1.630 1.00 0.00 H new ATOM 0 HG21 VAL A 68 15.365 3.120 -0.959 1.00 0.00 H new ATOM 0 HG22 VAL A 68 14.102 4.374 -0.901 1.00 0.00 H new ATOM 0 HG23 VAL A 68 15.707 4.757 -1.569 1.00 0.00 H new ATOM 1028 N THR A 69 15.213 8.092 -0.488 1.00 0.00 N ATOM 1029 CA THR A 69 15.409 8.984 -1.627 1.00 0.00 C ATOM 1030 C THR A 69 16.364 8.400 -2.663 1.00 0.00 C ATOM 1031 O THR A 69 17.534 8.143 -2.378 1.00 0.00 O ATOM 1032 CB THR A 69 15.928 10.346 -1.178 1.00 0.00 C ATOM 1033 OG1 THR A 69 14.932 11.056 -0.461 1.00 0.00 O ATOM 1034 CG2 THR A 69 16.368 11.207 -2.343 1.00 0.00 C ATOM 0 H THR A 69 14.636 8.489 0.253 1.00 0.00 H new ATOM 0 HA THR A 69 14.430 9.103 -2.092 1.00 0.00 H new ATOM 0 HB THR A 69 16.788 10.144 -0.540 1.00 0.00 H new ATOM 0 HG1 THR A 69 15.287 11.926 -0.182 1.00 0.00 H new ATOM 0 HG21 THR A 69 16.729 12.166 -1.971 1.00 0.00 H new ATOM 0 HG22 THR A 69 17.168 10.704 -2.886 1.00 0.00 H new ATOM 0 HG23 THR A 69 15.524 11.372 -3.013 1.00 0.00 H new ATOM 1042 N VAL A 70 15.849 8.211 -3.871 1.00 0.00 N ATOM 1043 CA VAL A 70 16.639 7.678 -4.976 1.00 0.00 C ATOM 1044 C VAL A 70 16.883 8.723 -6.040 1.00 0.00 C ATOM 1045 O VAL A 70 16.762 9.927 -5.807 1.00 0.00 O ATOM 1046 CB VAL A 70 15.955 6.484 -5.660 1.00 0.00 C ATOM 1047 CG1 VAL A 70 16.910 5.304 -5.776 1.00 0.00 C ATOM 1048 CG2 VAL A 70 14.684 6.091 -4.923 1.00 0.00 C ATOM 0 H VAL A 70 14.880 8.420 -4.113 1.00 0.00 H new ATOM 0 HA VAL A 70 17.580 7.359 -4.529 1.00 0.00 H new ATOM 0 HB VAL A 70 15.675 6.787 -6.669 1.00 0.00 H new ATOM 0 HG11 VAL A 70 16.402 4.472 -6.263 1.00 0.00 H new ATOM 0 HG12 VAL A 70 17.778 5.595 -6.367 1.00 0.00 H new ATOM 0 HG13 VAL A 70 17.234 4.999 -4.781 1.00 0.00 H new ATOM 0 HG21 VAL A 70 14.219 5.244 -5.427 1.00 0.00 H new ATOM 0 HG22 VAL A 70 14.929 5.814 -3.898 1.00 0.00 H new ATOM 0 HG23 VAL A 70 13.992 6.933 -4.916 1.00 0.00 H new ATOM 1058 N MET A 71 17.237 8.232 -7.212 1.00 0.00 N ATOM 1059 CA MET A 71 17.520 9.077 -8.353 1.00 0.00 C ATOM 1060 C MET A 71 16.700 10.357 -8.328 1.00 0.00 C ATOM 1061 O MET A 71 15.615 10.404 -7.748 1.00 0.00 O ATOM 1062 CB MET A 71 17.269 8.320 -9.651 1.00 0.00 C ATOM 1063 CG MET A 71 18.487 7.557 -10.131 1.00 0.00 C ATOM 1064 SD MET A 71 18.390 7.110 -11.875 1.00 0.00 S ATOM 1065 CE MET A 71 20.085 7.390 -12.383 1.00 0.00 C ATOM 0 H MET A 71 17.336 7.234 -7.399 1.00 0.00 H new ATOM 0 HA MET A 71 18.572 9.356 -8.297 1.00 0.00 H new ATOM 0 HB2 MET A 71 16.443 7.623 -9.506 1.00 0.00 H new ATOM 0 HB3 MET A 71 16.960 9.024 -10.423 1.00 0.00 H new ATOM 0 HG2 MET A 71 19.378 8.163 -9.965 1.00 0.00 H new ATOM 0 HG3 MET A 71 18.601 6.652 -9.535 1.00 0.00 H new ATOM 0 HE1 MET A 71 20.190 7.158 -13.443 1.00 0.00 H new ATOM 0 HE2 MET A 71 20.348 8.434 -12.213 1.00 0.00 H new ATOM 0 HE3 MET A 71 20.749 6.749 -11.803 1.00 0.00 H new ATOM 1075 N GLY A 72 17.231 11.396 -8.960 1.00 0.00 N ATOM 1076 CA GLY A 72 16.540 12.666 -8.992 1.00 0.00 C ATOM 1077 C GLY A 72 15.936 13.004 -7.647 1.00 0.00 C ATOM 1078 O GLY A 72 14.952 13.739 -7.563 1.00 0.00 O ATOM 0 H GLY A 72 18.126 11.380 -9.449 1.00 0.00 H new ATOM 0 HA2 GLY A 72 17.235 13.452 -9.287 1.00 0.00 H new ATOM 0 HA3 GLY A 72 15.754 12.635 -9.747 1.00 0.00 H new ATOM 1082 N GLY A 73 16.529 12.455 -6.592 1.00 0.00 N ATOM 1083 CA GLY A 73 16.037 12.698 -5.252 1.00 0.00 C ATOM 1084 C GLY A 73 14.692 12.045 -5.011 1.00 0.00 C ATOM 1085 O GLY A 73 13.882 12.547 -4.233 1.00 0.00 O ATOM 0 H GLY A 73 17.344 11.844 -6.644 1.00 0.00 H new ATOM 0 HA2 GLY A 73 16.758 12.320 -4.528 1.00 0.00 H new ATOM 0 HA3 GLY A 73 15.953 13.772 -5.087 1.00 0.00 H new ATOM 1089 N PHE A 74 14.457 10.921 -5.679 1.00 0.00 N ATOM 1090 CA PHE A 74 13.203 10.195 -5.529 1.00 0.00 C ATOM 1091 C PHE A 74 12.845 10.057 -4.057 1.00 0.00 C ATOM 1092 O PHE A 74 13.580 10.520 -3.188 1.00 0.00 O ATOM 1093 CB PHE A 74 13.310 8.815 -6.181 1.00 0.00 C ATOM 1094 CG PHE A 74 13.219 8.853 -7.682 1.00 0.00 C ATOM 1095 CD1 PHE A 74 12.484 9.839 -8.320 1.00 0.00 C ATOM 1096 CD2 PHE A 74 13.869 7.903 -8.453 1.00 0.00 C ATOM 1097 CE1 PHE A 74 12.399 9.878 -9.700 1.00 0.00 C ATOM 1098 CE2 PHE A 74 13.788 7.938 -9.834 1.00 0.00 C ATOM 1099 CZ PHE A 74 13.053 8.926 -10.457 1.00 0.00 C ATOM 0 H PHE A 74 15.118 10.494 -6.328 1.00 0.00 H new ATOM 0 HA PHE A 74 12.413 10.757 -6.027 1.00 0.00 H new ATOM 0 HB2 PHE A 74 14.257 8.358 -5.894 1.00 0.00 H new ATOM 0 HB3 PHE A 74 12.517 8.176 -5.793 1.00 0.00 H new ATOM 0 HD1 PHE A 74 11.971 10.586 -7.733 1.00 0.00 H new ATOM 0 HD2 PHE A 74 14.445 7.127 -7.971 1.00 0.00 H new ATOM 0 HE1 PHE A 74 11.822 10.652 -10.185 1.00 0.00 H new ATOM 0 HE2 PHE A 74 14.300 7.192 -10.424 1.00 0.00 H new ATOM 0 HZ PHE A 74 12.989 8.955 -11.535 1.00 0.00 H new ATOM 1109 N LYS A 75 11.713 9.424 -3.777 1.00 0.00 N ATOM 1110 CA LYS A 75 11.278 9.240 -2.402 1.00 0.00 C ATOM 1111 C LYS A 75 10.236 8.134 -2.291 1.00 0.00 C ATOM 1112 O LYS A 75 9.036 8.373 -2.433 1.00 0.00 O ATOM 1113 CB LYS A 75 10.730 10.555 -1.841 1.00 0.00 C ATOM 1114 CG LYS A 75 11.782 11.653 -1.761 1.00 0.00 C ATOM 1115 CD LYS A 75 11.254 12.910 -1.083 1.00 0.00 C ATOM 1116 CE LYS A 75 10.051 12.621 -0.200 1.00 0.00 C ATOM 1117 NZ LYS A 75 9.452 13.868 0.353 1.00 0.00 N ATOM 0 H LYS A 75 11.085 9.033 -4.479 1.00 0.00 H new ATOM 0 HA LYS A 75 12.143 8.938 -1.812 1.00 0.00 H new ATOM 0 HB2 LYS A 75 9.905 10.895 -2.467 1.00 0.00 H new ATOM 0 HB3 LYS A 75 10.322 10.377 -0.846 1.00 0.00 H new ATOM 0 HG2 LYS A 75 12.649 11.284 -1.213 1.00 0.00 H new ATOM 0 HG3 LYS A 75 12.123 11.901 -2.766 1.00 0.00 H new ATOM 0 HD2 LYS A 75 12.046 13.357 -0.482 1.00 0.00 H new ATOM 0 HD3 LYS A 75 10.979 13.642 -1.842 1.00 0.00 H new ATOM 0 HE2 LYS A 75 9.299 12.082 -0.777 1.00 0.00 H new ATOM 0 HE3 LYS A 75 10.351 11.969 0.620 1.00 0.00 H new ATOM 0 HZ1 LYS A 75 8.635 13.626 0.949 1.00 0.00 H new ATOM 0 HZ2 LYS A 75 10.161 14.370 0.925 1.00 0.00 H new ATOM 0 HZ3 LYS A 75 9.141 14.480 -0.428 1.00 0.00 H new ATOM 1131 N VAL A 76 10.711 6.922 -2.019 1.00 0.00 N ATOM 1132 CA VAL A 76 9.839 5.761 -1.862 1.00 0.00 C ATOM 1133 C VAL A 76 9.349 5.682 -0.461 1.00 0.00 C ATOM 1134 O VAL A 76 8.773 4.678 -0.043 1.00 0.00 O ATOM 1135 CB VAL A 76 10.602 4.453 -2.150 1.00 0.00 C ATOM 1136 CG1 VAL A 76 11.043 4.429 -3.600 1.00 0.00 C ATOM 1137 CG2 VAL A 76 11.801 4.403 -1.215 1.00 0.00 C ATOM 0 H VAL A 76 11.703 6.717 -1.902 1.00 0.00 H new ATOM 0 HA VAL A 76 9.013 5.877 -2.564 1.00 0.00 H new ATOM 0 HB VAL A 76 9.967 3.583 -1.981 1.00 0.00 H new ATOM 0 HG11 VAL A 76 11.582 3.503 -3.801 1.00 0.00 H new ATOM 0 HG12 VAL A 76 10.168 4.487 -4.247 1.00 0.00 H new ATOM 0 HG13 VAL A 76 11.696 5.279 -3.796 1.00 0.00 H new ATOM 0 HG21 VAL A 76 12.364 3.487 -1.394 1.00 0.00 H new ATOM 0 HG22 VAL A 76 12.442 5.265 -1.399 1.00 0.00 H new ATOM 0 HG23 VAL A 76 11.457 4.422 -0.181 1.00 0.00 H new ATOM 1147 N GLU A 77 9.629 6.732 0.269 1.00 0.00 N ATOM 1148 CA GLU A 77 9.271 6.773 1.671 1.00 0.00 C ATOM 1149 C GLU A 77 9.303 5.339 2.143 1.00 0.00 C ATOM 1150 O GLU A 77 8.419 4.871 2.855 1.00 0.00 O ATOM 1151 CB GLU A 77 7.885 7.388 1.853 1.00 0.00 C ATOM 1152 CG GLU A 77 7.875 8.599 2.765 1.00 0.00 C ATOM 1153 CD GLU A 77 8.261 9.872 2.042 1.00 0.00 C ATOM 1154 OE1 GLU A 77 9.063 9.793 1.087 1.00 0.00 O ATOM 1155 OE2 GLU A 77 7.760 10.950 2.429 1.00 0.00 O ATOM 0 H GLU A 77 10.101 7.567 -0.078 1.00 0.00 H new ATOM 0 HA GLU A 77 9.958 7.392 2.248 1.00 0.00 H new ATOM 0 HB2 GLU A 77 7.493 7.675 0.877 1.00 0.00 H new ATOM 0 HB3 GLU A 77 7.212 6.633 2.258 1.00 0.00 H new ATOM 0 HG2 GLU A 77 6.881 8.717 3.196 1.00 0.00 H new ATOM 0 HG3 GLU A 77 8.564 8.432 3.593 1.00 0.00 H new ATOM 1162 N ASN A 78 10.320 4.639 1.628 1.00 0.00 N ATOM 1163 CA ASN A 78 10.492 3.218 1.846 1.00 0.00 C ATOM 1164 C ASN A 78 9.314 2.711 2.632 1.00 0.00 C ATOM 1165 O ASN A 78 9.424 2.268 3.776 1.00 0.00 O ATOM 1166 CB ASN A 78 11.803 2.859 2.514 1.00 0.00 C ATOM 1167 CG ASN A 78 12.024 1.377 2.383 1.00 0.00 C ATOM 1168 OD1 ASN A 78 11.842 0.812 1.304 1.00 0.00 O ATOM 1169 ND2 ASN A 78 12.417 0.731 3.459 1.00 0.00 N ATOM 0 H ASN A 78 11.046 5.056 1.046 1.00 0.00 H new ATOM 0 HA ASN A 78 10.536 2.730 0.872 1.00 0.00 H new ATOM 0 HB2 ASN A 78 12.625 3.405 2.051 1.00 0.00 H new ATOM 0 HB3 ASN A 78 11.782 3.146 3.565 1.00 0.00 H new ATOM 0 HD21 ASN A 78 12.582 -0.275 3.418 1.00 0.00 H new ATOM 0 HD22 ASN A 78 12.557 1.236 4.334 1.00 0.00 H new ATOM 1174 N HIS A 79 8.176 2.858 1.994 1.00 0.00 N ATOM 1175 CA HIS A 79 6.901 2.512 2.566 1.00 0.00 C ATOM 1176 C HIS A 79 6.963 1.350 3.530 1.00 0.00 C ATOM 1177 O HIS A 79 7.365 0.241 3.203 1.00 0.00 O ATOM 1178 CB HIS A 79 5.877 2.295 1.465 1.00 0.00 C ATOM 1179 CG HIS A 79 5.693 3.552 0.693 1.00 0.00 C ATOM 1180 ND1 HIS A 79 4.808 3.739 -0.340 1.00 0.00 N ATOM 1181 CD2 HIS A 79 6.345 4.718 0.848 1.00 0.00 C ATOM 1182 CE1 HIS A 79 4.953 4.997 -0.779 1.00 0.00 C ATOM 1183 NE2 HIS A 79 5.877 5.637 -0.088 1.00 0.00 N ATOM 0 H HIS A 79 8.112 3.228 1.046 1.00 0.00 H new ATOM 0 HA HIS A 79 6.583 3.358 3.176 1.00 0.00 H new ATOM 0 HB2 HIS A 79 6.207 1.495 0.802 1.00 0.00 H new ATOM 0 HB3 HIS A 79 4.927 1.980 1.896 1.00 0.00 H new ATOM 0 HD2 HIS A 79 7.112 4.912 1.583 1.00 0.00 H new ATOM 0 HE1 HIS A 79 4.388 5.430 -1.591 1.00 0.00 H new ATOM 0 HE2 HIS A 79 6.184 6.602 -0.213 1.00 0.00 H new ATOM 1191 N THR A 80 6.549 1.641 4.736 1.00 0.00 N ATOM 1192 CA THR A 80 6.525 0.648 5.791 1.00 0.00 C ATOM 1193 C THR A 80 5.085 0.241 6.096 1.00 0.00 C ATOM 1194 O THR A 80 4.836 -0.741 6.794 1.00 0.00 O ATOM 1195 CB THR A 80 7.239 1.198 7.022 1.00 0.00 C ATOM 1196 OG1 THR A 80 6.403 2.089 7.739 1.00 0.00 O ATOM 1197 CG2 THR A 80 8.509 1.938 6.654 1.00 0.00 C ATOM 0 H THR A 80 6.220 2.564 5.018 1.00 0.00 H new ATOM 0 HA THR A 80 7.053 -0.250 5.470 1.00 0.00 H new ATOM 0 HB THR A 80 7.489 0.336 7.641 1.00 0.00 H new ATOM 0 HG1 THR A 80 6.731 2.177 8.658 1.00 0.00 H new ATOM 0 HG21 THR A 80 8.987 2.313 7.559 1.00 0.00 H new ATOM 0 HG22 THR A 80 9.189 1.259 6.139 1.00 0.00 H new ATOM 0 HG23 THR A 80 8.266 2.774 5.998 1.00 0.00 H new ATOM 1205 N ALA A 81 4.138 0.999 5.537 1.00 0.00 N ATOM 1206 CA ALA A 81 2.719 0.726 5.710 1.00 0.00 C ATOM 1207 C ALA A 81 1.903 1.607 4.772 1.00 0.00 C ATOM 1208 O ALA A 81 2.144 2.804 4.694 1.00 0.00 O ATOM 1209 CB ALA A 81 2.302 0.972 7.153 1.00 0.00 C ATOM 0 H ALA A 81 4.337 1.813 4.956 1.00 0.00 H new ATOM 0 HA ALA A 81 2.532 -0.320 5.469 1.00 0.00 H new ATOM 0 HB1 ALA A 81 1.238 0.763 7.265 1.00 0.00 H new ATOM 0 HB2 ALA A 81 2.872 0.318 7.813 1.00 0.00 H new ATOM 0 HB3 ALA A 81 2.497 2.012 7.416 1.00 0.00 H new ATOM 1215 N CYS A 82 0.937 1.019 4.066 1.00 0.00 N ATOM 1216 CA CYS A 82 0.093 1.791 3.152 1.00 0.00 C ATOM 1217 C CYS A 82 -1.360 1.754 3.617 1.00 0.00 C ATOM 1218 O CYS A 82 -1.839 0.727 4.097 1.00 0.00 O ATOM 1219 CB CYS A 82 0.172 1.261 1.716 1.00 0.00 C ATOM 1220 SG CYS A 82 1.601 0.191 1.371 1.00 0.00 S ATOM 0 H CYS A 82 0.720 0.023 4.107 1.00 0.00 H new ATOM 0 HA CYS A 82 0.463 2.816 3.161 1.00 0.00 H new ATOM 0 HB2 CYS A 82 -0.740 0.705 1.499 1.00 0.00 H new ATOM 0 HB3 CYS A 82 0.199 2.109 1.032 1.00 0.00 H new ATOM 1225 N HIS A 83 -2.059 2.873 3.464 1.00 0.00 N ATOM 1226 CA HIS A 83 -3.460 2.957 3.864 1.00 0.00 C ATOM 1227 C HIS A 83 -4.326 3.444 2.707 1.00 0.00 C ATOM 1228 O HIS A 83 -4.185 4.578 2.247 1.00 0.00 O ATOM 1229 CB HIS A 83 -3.618 3.891 5.063 1.00 0.00 C ATOM 1230 CG HIS A 83 -3.494 5.341 4.711 1.00 0.00 C ATOM 1231 ND1 HIS A 83 -4.386 6.299 5.142 1.00 0.00 N ATOM 1232 CD2 HIS A 83 -2.573 5.995 3.964 1.00 0.00 C ATOM 1233 CE1 HIS A 83 -4.021 7.480 4.674 1.00 0.00 C ATOM 1234 NE2 HIS A 83 -2.924 7.322 3.958 1.00 0.00 N ATOM 0 H HIS A 83 -1.680 3.733 3.067 1.00 0.00 H new ATOM 0 HA HIS A 83 -3.790 1.958 4.148 1.00 0.00 H new ATOM 0 HB2 HIS A 83 -4.592 3.719 5.522 1.00 0.00 H new ATOM 0 HB3 HIS A 83 -2.865 3.641 5.810 1.00 0.00 H new ATOM 0 HD1 HIS A 83 -5.201 6.124 5.730 1.00 0.00 H new ATOM 0 HD2 HIS A 83 -1.722 5.555 3.466 1.00 0.00 H new ATOM 0 HE1 HIS A 83 -4.533 8.415 4.848 1.00 0.00 H new