USER MOD reduce.3.24.130724 H: found=0, std=0, add=431, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 432 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 36 SER OG : rot 79:sc= 0.744 USER MOD Set 1.2: A 53 HIS : no HD1:sc= -1.71 K(o=-1.5,f=-7!) USER MOD Set 1.3: A 56 MET CE :methyl -141:sc= -0.486 (180deg=-1.81!) USER MOD Set 2.1: A 30 GLN : amide:sc= -0.478 K(o=0.18,f=-0.73) USER MOD Set 2.2: A 34 LYS NZ :NH3+ 151:sc= 0.656 (180deg=0) USER MOD Single : A 7 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 GLN : amide:sc= -0.326 X(o=-0.33,f=-0.009) USER MOD Single : A 18 GLN : amide:sc= -0.234 X(o=-0.23,f=-0.19) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=-0.06) USER MOD Single : A 27 GLN : amide:sc= -0.239 X(o=-0.24,f=-0.24) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 THR OG1 : rot 180:sc= -0.0556 USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 75 N ARG A 5 -7.691 1.831 -2.415 1.00 0.00 N ATOM 76 CA ARG A 5 -8.604 2.101 -1.288 1.00 0.00 C ATOM 77 C ARG A 5 -7.843 2.602 -0.055 1.00 0.00 C ATOM 78 O ARG A 5 -8.310 3.506 0.626 1.00 0.00 O ATOM 79 CB ARG A 5 -9.438 0.829 -0.944 1.00 0.00 C ATOM 80 CG ARG A 5 -10.222 0.263 -2.143 1.00 0.00 C ATOM 81 CD ARG A 5 -11.119 1.318 -2.809 1.00 0.00 C ATOM 82 NE ARG A 5 -11.625 0.866 -4.122 1.00 0.00 N ATOM 83 CZ ARG A 5 -11.487 1.533 -5.280 1.00 0.00 C ATOM 84 NH1 ARG A 5 -10.877 2.714 -5.326 1.00 0.00 N ATOM 85 NH2 ARG A 5 -11.981 1.019 -6.398 1.00 0.00 N ATOM 0 HA ARG A 5 -9.288 2.892 -1.595 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -8.769 0.058 -0.562 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -10.138 1.069 -0.144 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -9.521 -0.130 -2.879 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -10.836 -0.573 -1.809 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -11.961 1.543 -2.154 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -10.557 2.243 -2.936 1.00 0.00 H new ATOM 0 HE ARG A 5 -12.120 -0.026 -4.151 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -10.504 3.129 -4.472 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -10.782 3.205 -6.215 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -12.464 0.121 -6.377 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -11.879 1.522 -7.279 1.00 0.00 H new ATOM 99 N LEU A 6 -6.645 2.043 0.172 1.00 0.00 N ATOM 100 CA LEU A 6 -5.791 2.422 1.306 1.00 0.00 C ATOM 101 C LEU A 6 -5.283 3.876 1.123 1.00 0.00 C ATOM 102 O LEU A 6 -5.318 4.657 2.076 1.00 0.00 O ATOM 103 CB LEU A 6 -4.623 1.388 1.460 1.00 0.00 C ATOM 104 CG LEU A 6 -3.747 1.432 2.773 1.00 0.00 C ATOM 105 CD1 LEU A 6 -2.740 2.608 2.801 1.00 0.00 C ATOM 106 CD2 LEU A 6 -4.642 1.425 4.031 1.00 0.00 C ATOM 0 H LEU A 6 -6.243 1.319 -0.423 1.00 0.00 H new ATOM 0 HA LEU A 6 -6.366 2.399 2.232 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -5.052 0.389 1.381 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -3.953 1.516 0.610 1.00 0.00 H new ATOM 0 HG LEU A 6 -3.143 0.525 2.771 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -2.171 2.578 3.730 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -2.058 2.523 1.955 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -3.281 3.552 2.737 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -4.016 1.456 4.923 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -5.297 2.296 4.017 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -5.246 0.518 4.043 1.00 0.00 H new ATOM 118 N ASN A 7 -4.841 4.223 -0.110 1.00 0.00 N ATOM 119 CA ASN A 7 -4.307 5.578 -0.416 1.00 0.00 C ATOM 120 C ASN A 7 -5.390 6.651 -0.153 1.00 0.00 C ATOM 121 O ASN A 7 -5.219 7.534 0.697 1.00 0.00 O ATOM 122 CB ASN A 7 -3.822 5.695 -1.892 1.00 0.00 C ATOM 123 CG ASN A 7 -2.747 4.680 -2.282 1.00 0.00 C ATOM 124 OD1 ASN A 7 -3.040 3.624 -2.832 1.00 0.00 O ATOM 125 ND2 ASN A 7 -1.495 4.985 -1.991 1.00 0.00 N ATOM 0 H ASN A 7 -4.842 3.588 -0.908 1.00 0.00 H new ATOM 0 HA ASN A 7 -3.451 5.740 0.239 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -4.679 5.572 -2.555 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -3.433 6.700 -2.056 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -0.744 4.335 -2.224 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -1.279 5.871 -1.533 1.00 0.00 H new ATOM 132 N GLU A 8 -6.526 6.499 -0.842 1.00 0.00 N ATOM 133 CA GLU A 8 -7.611 7.502 -0.875 1.00 0.00 C ATOM 134 C GLU A 8 -8.313 7.677 0.491 1.00 0.00 C ATOM 135 O GLU A 8 -8.673 8.807 0.854 1.00 0.00 O ATOM 136 CB GLU A 8 -8.600 7.150 -2.013 1.00 0.00 C ATOM 137 CG GLU A 8 -9.156 5.712 -1.980 1.00 0.00 C ATOM 138 CD GLU A 8 -9.753 5.256 -3.325 1.00 0.00 C ATOM 139 OE1 GLU A 8 -8.984 5.003 -4.277 1.00 0.00 O ATOM 140 OE2 GLU A 8 -10.974 5.145 -3.441 1.00 0.00 O ATOM 0 H GLU A 8 -6.726 5.669 -1.400 1.00 0.00 H new ATOM 0 HA GLU A 8 -7.170 8.476 -1.085 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -9.437 7.847 -1.973 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -8.100 7.307 -2.969 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -8.357 5.028 -1.695 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -9.923 5.645 -1.209 1.00 0.00 H new ATOM 147 N VAL A 9 -8.471 6.588 1.280 1.00 0.00 N ATOM 148 CA VAL A 9 -9.008 6.727 2.658 1.00 0.00 C ATOM 149 C VAL A 9 -8.015 7.547 3.516 1.00 0.00 C ATOM 150 O VAL A 9 -8.400 8.516 4.135 1.00 0.00 O ATOM 151 CB VAL A 9 -9.391 5.358 3.359 1.00 0.00 C ATOM 152 CG1 VAL A 9 -10.527 4.631 2.593 1.00 0.00 C ATOM 153 CG2 VAL A 9 -8.164 4.444 3.588 1.00 0.00 C ATOM 0 H VAL A 9 -8.244 5.634 1.001 1.00 0.00 H new ATOM 0 HA VAL A 9 -9.956 7.259 2.572 1.00 0.00 H new ATOM 0 HB VAL A 9 -9.771 5.604 4.350 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -10.766 3.696 3.099 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -11.412 5.266 2.566 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -10.202 4.419 1.574 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -8.483 3.520 4.071 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -7.700 4.211 2.630 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -7.443 4.956 4.225 1.00 0.00 H new ATOM 163 N ILE A 10 -6.717 7.213 3.464 1.00 0.00 N ATOM 164 CA ILE A 10 -5.656 7.969 4.180 1.00 0.00 C ATOM 165 C ILE A 10 -5.511 9.438 3.653 1.00 0.00 C ATOM 166 O ILE A 10 -4.903 10.280 4.311 1.00 0.00 O ATOM 167 CB ILE A 10 -4.297 7.142 4.141 1.00 0.00 C ATOM 168 CG1 ILE A 10 -4.493 5.768 4.870 1.00 0.00 C ATOM 169 CG2 ILE A 10 -3.079 7.900 4.737 1.00 0.00 C ATOM 170 CD1 ILE A 10 -4.923 5.865 6.335 1.00 0.00 C ATOM 0 H ILE A 10 -6.366 6.418 2.930 1.00 0.00 H new ATOM 0 HA ILE A 10 -5.945 8.082 5.225 1.00 0.00 H new ATOM 0 HB ILE A 10 -4.062 6.984 3.088 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -5.240 5.189 4.326 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -3.558 5.210 4.818 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -2.192 7.270 4.674 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.912 8.819 4.175 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -3.277 8.143 5.781 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -5.032 4.863 6.749 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -4.168 6.412 6.900 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -5.876 6.390 6.400 1.00 0.00 H new ATOM 182 N GLU A 11 -6.119 9.758 2.494 1.00 0.00 N ATOM 183 CA GLU A 11 -6.186 11.152 1.989 1.00 0.00 C ATOM 184 C GLU A 11 -7.197 12.018 2.791 1.00 0.00 C ATOM 185 O GLU A 11 -6.817 13.049 3.341 1.00 0.00 O ATOM 186 CB GLU A 11 -6.515 11.180 0.468 1.00 0.00 C ATOM 187 CG GLU A 11 -5.400 10.607 -0.438 1.00 0.00 C ATOM 188 CD GLU A 11 -4.120 11.468 -0.449 1.00 0.00 C ATOM 189 OE1 GLU A 11 -3.259 11.308 0.443 1.00 0.00 O ATOM 190 OE2 GLU A 11 -3.970 12.309 -1.359 1.00 0.00 O ATOM 0 H GLU A 11 -6.572 9.074 1.887 1.00 0.00 H new ATOM 0 HA GLU A 11 -5.199 11.592 2.135 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -7.431 10.615 0.297 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -6.715 12.210 0.171 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -5.150 9.601 -0.102 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -5.779 10.518 -1.456 1.00 0.00 H new ATOM 197 N LEU A 12 -8.486 11.605 2.854 1.00 0.00 N ATOM 198 CA LEU A 12 -9.579 12.447 3.488 1.00 0.00 C ATOM 199 C LEU A 12 -10.044 11.943 4.876 1.00 0.00 C ATOM 200 O LEU A 12 -10.833 12.608 5.560 1.00 0.00 O ATOM 201 CB LEU A 12 -10.820 12.625 2.530 1.00 0.00 C ATOM 202 CG LEU A 12 -11.277 11.429 1.609 1.00 0.00 C ATOM 203 CD1 LEU A 12 -10.405 11.325 0.346 1.00 0.00 C ATOM 204 CD2 LEU A 12 -11.344 10.079 2.357 1.00 0.00 C ATOM 0 H LEU A 12 -8.811 10.711 2.485 1.00 0.00 H new ATOM 0 HA LEU A 12 -9.114 13.419 3.650 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -11.672 12.902 3.150 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -10.610 13.474 1.880 1.00 0.00 H new ATOM 0 HG LEU A 12 -12.297 11.659 1.299 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -10.748 10.490 -0.265 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -10.482 12.250 -0.226 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -9.366 11.161 0.633 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -11.664 9.297 1.669 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -10.359 9.833 2.752 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -12.056 10.153 3.179 1.00 0.00 H new ATOM 216 N LEU A 13 -9.569 10.780 5.275 1.00 0.00 N ATOM 217 CA LEU A 13 -10.021 10.073 6.498 1.00 0.00 C ATOM 218 C LEU A 13 -8.862 9.897 7.492 1.00 0.00 C ATOM 219 O LEU A 13 -9.076 9.395 8.594 1.00 0.00 O ATOM 220 CB LEU A 13 -10.712 8.730 6.037 1.00 0.00 C ATOM 221 CG LEU A 13 -10.738 7.470 6.973 1.00 0.00 C ATOM 222 CD1 LEU A 13 -11.953 6.566 6.643 1.00 0.00 C ATOM 223 CD2 LEU A 13 -9.421 6.649 6.871 1.00 0.00 C ATOM 0 H LEU A 13 -8.845 10.276 4.763 1.00 0.00 H new ATOM 0 HA LEU A 13 -10.758 10.652 7.055 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -11.748 8.970 5.797 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -10.231 8.427 5.107 1.00 0.00 H new ATOM 0 HG LEU A 13 -10.831 7.831 7.997 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -11.951 5.699 7.303 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -12.875 7.129 6.786 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -11.888 6.233 5.607 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -9.478 5.785 7.534 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -9.282 6.310 5.844 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -8.578 7.275 7.163 1.00 0.00 H new ATOM 235 N GLN A 14 -7.652 10.395 7.121 1.00 0.00 N ATOM 236 CA GLN A 14 -6.426 10.259 7.938 1.00 0.00 C ATOM 237 C GLN A 14 -6.684 10.656 9.435 1.00 0.00 C ATOM 238 O GLN A 14 -6.479 9.810 10.299 1.00 0.00 O ATOM 239 CB GLN A 14 -5.239 11.093 7.334 1.00 0.00 C ATOM 240 CG GLN A 14 -3.836 10.443 7.397 1.00 0.00 C ATOM 241 CD GLN A 14 -3.492 9.794 8.743 1.00 0.00 C ATOM 242 OE1 GLN A 14 -2.977 10.442 9.650 1.00 0.00 O ATOM 243 NE2 GLN A 14 -3.785 8.505 8.876 1.00 0.00 N ATOM 0 H GLN A 14 -7.504 10.901 6.247 1.00 0.00 H new ATOM 0 HA GLN A 14 -6.141 9.207 7.918 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -5.469 11.307 6.290 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -5.195 12.050 7.854 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -3.765 9.687 6.615 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -3.088 11.203 7.173 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -4.213 7.997 8.102 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -3.582 8.024 9.752 1.00 0.00 H new ATOM 252 N PRO A 15 -7.197 11.913 9.764 1.00 0.00 N ATOM 253 CA PRO A 15 -7.443 12.307 11.171 1.00 0.00 C ATOM 254 C PRO A 15 -8.599 11.503 11.794 1.00 0.00 C ATOM 255 O PRO A 15 -8.488 11.038 12.932 1.00 0.00 O ATOM 256 CB PRO A 15 -7.764 13.826 11.079 1.00 0.00 C ATOM 257 CG PRO A 15 -8.318 14.007 9.698 1.00 0.00 C ATOM 258 CD PRO A 15 -7.571 13.021 8.825 1.00 0.00 C ATOM 0 HA PRO A 15 -6.592 12.104 11.821 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -8.485 14.126 11.839 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -6.870 14.431 11.231 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -9.391 13.814 9.678 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -8.172 15.029 9.348 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -8.196 12.658 8.009 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -6.689 13.476 8.374 1.00 0.00 H new ATOM 266 N ALA A 16 -9.675 11.298 10.994 1.00 0.00 N ATOM 267 CA ALA A 16 -10.930 10.668 11.445 1.00 0.00 C ATOM 268 C ALA A 16 -10.672 9.256 12.004 1.00 0.00 C ATOM 269 O ALA A 16 -11.026 8.954 13.146 1.00 0.00 O ATOM 270 CB ALA A 16 -11.939 10.620 10.280 1.00 0.00 C ATOM 0 H ALA A 16 -9.691 11.569 10.011 1.00 0.00 H new ATOM 0 HA ALA A 16 -11.350 11.269 12.251 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -12.864 10.154 10.619 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -12.148 11.634 9.938 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -11.519 10.039 9.459 1.00 0.00 H new ATOM 276 N TRP A 17 -10.016 8.414 11.192 1.00 0.00 N ATOM 277 CA TRP A 17 -9.655 7.032 11.575 1.00 0.00 C ATOM 278 C TRP A 17 -8.664 7.018 12.758 1.00 0.00 C ATOM 279 O TRP A 17 -8.711 6.124 13.589 1.00 0.00 O ATOM 280 CB TRP A 17 -9.063 6.290 10.348 1.00 0.00 C ATOM 281 CG TRP A 17 -8.915 4.787 10.478 1.00 0.00 C ATOM 282 CD1 TRP A 17 -9.485 3.958 11.408 1.00 0.00 C ATOM 283 CD2 TRP A 17 -8.165 3.934 9.606 1.00 0.00 C ATOM 284 NE1 TRP A 17 -9.113 2.663 11.175 1.00 0.00 N ATOM 285 CE2 TRP A 17 -8.302 2.623 10.080 1.00 0.00 C ATOM 286 CE3 TRP A 17 -7.375 4.161 8.477 1.00 0.00 C ATOM 287 CZ2 TRP A 17 -7.692 1.540 9.460 1.00 0.00 C ATOM 288 CZ3 TRP A 17 -6.770 3.089 7.858 1.00 0.00 C ATOM 289 CH2 TRP A 17 -6.926 1.789 8.355 1.00 0.00 C ATOM 0 H TRP A 17 -9.719 8.668 10.250 1.00 0.00 H new ATOM 0 HA TRP A 17 -10.557 6.515 11.903 1.00 0.00 H new ATOM 0 HB2 TRP A 17 -9.695 6.498 9.485 1.00 0.00 H new ATOM 0 HB3 TRP A 17 -8.082 6.713 10.133 1.00 0.00 H new ATOM 0 HD1 TRP A 17 -10.134 4.281 12.209 1.00 0.00 H new ATOM 0 HE1 TRP A 17 -9.397 1.856 11.731 1.00 0.00 H new ATOM 0 HE3 TRP A 17 -7.240 5.162 8.095 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 -7.818 0.536 9.838 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 -6.167 3.254 6.977 1.00 0.00 H new ATOM 0 HH2 TRP A 17 -6.432 0.968 7.856 1.00 0.00 H new ATOM 300 N GLN A 18 -7.783 8.029 12.836 1.00 0.00 N ATOM 301 CA GLN A 18 -6.792 8.128 13.941 1.00 0.00 C ATOM 302 C GLN A 18 -7.422 8.573 15.276 1.00 0.00 C ATOM 303 O GLN A 18 -6.763 8.488 16.320 1.00 0.00 O ATOM 304 CB GLN A 18 -5.594 9.039 13.558 1.00 0.00 C ATOM 305 CG GLN A 18 -4.701 8.488 12.422 1.00 0.00 C ATOM 306 CD GLN A 18 -4.244 7.043 12.650 1.00 0.00 C ATOM 307 OE1 GLN A 18 -3.219 6.795 13.275 1.00 0.00 O ATOM 308 NE2 GLN A 18 -4.999 6.079 12.133 1.00 0.00 N ATOM 0 H GLN A 18 -7.730 8.788 12.157 1.00 0.00 H new ATOM 0 HA GLN A 18 -6.413 7.118 14.095 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -5.978 10.015 13.259 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -4.977 9.196 14.443 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -5.248 8.543 11.481 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -3.823 9.126 12.318 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -5.847 6.316 11.618 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -4.731 5.102 12.252 1.00 0.00 H new ATOM 317 N LYS A 19 -8.678 9.050 15.253 1.00 0.00 N ATOM 318 CA LYS A 19 -9.427 9.343 16.505 1.00 0.00 C ATOM 319 C LYS A 19 -9.918 8.041 17.167 1.00 0.00 C ATOM 320 O LYS A 19 -10.114 7.995 18.389 1.00 0.00 O ATOM 321 CB LYS A 19 -10.619 10.304 16.242 1.00 0.00 C ATOM 322 CG LYS A 19 -10.236 11.613 15.520 1.00 0.00 C ATOM 323 CD LYS A 19 -9.002 12.310 16.138 1.00 0.00 C ATOM 324 CE LYS A 19 -8.559 13.541 15.335 1.00 0.00 C ATOM 325 NZ LYS A 19 -7.265 14.075 15.820 1.00 0.00 N ATOM 0 H LYS A 19 -9.198 9.242 14.397 1.00 0.00 H new ATOM 0 HA LYS A 19 -8.741 9.842 17.189 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -11.367 9.781 15.647 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -11.087 10.552 17.195 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -10.036 11.396 14.471 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -11.084 12.297 15.548 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -9.232 12.611 17.160 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -8.177 11.600 16.193 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -8.471 13.276 14.281 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -9.322 14.316 15.406 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -6.998 14.906 15.254 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -7.356 14.351 16.819 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -6.531 13.344 15.728 1.00 0.00 H new ATOM 339 N GLU A 20 -10.105 6.987 16.346 1.00 0.00 N ATOM 340 CA GLU A 20 -10.525 5.651 16.817 1.00 0.00 C ATOM 341 C GLU A 20 -9.926 4.544 15.893 1.00 0.00 C ATOM 342 O GLU A 20 -10.647 3.856 15.158 1.00 0.00 O ATOM 343 CB GLU A 20 -12.085 5.596 16.913 1.00 0.00 C ATOM 344 CG GLU A 20 -12.822 6.046 15.633 1.00 0.00 C ATOM 345 CD GLU A 20 -14.350 6.183 15.800 1.00 0.00 C ATOM 346 OE1 GLU A 20 -15.089 5.194 15.581 1.00 0.00 O ATOM 347 OE2 GLU A 20 -14.820 7.297 16.131 1.00 0.00 O ATOM 0 H GLU A 20 -9.969 7.038 15.336 1.00 0.00 H new ATOM 0 HA GLU A 20 -10.137 5.462 17.818 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -12.386 4.576 17.150 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -12.408 6.225 17.743 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -12.415 7.005 15.311 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -12.617 5.329 14.838 1.00 0.00 H new ATOM 354 N PRO A 21 -8.554 4.351 15.920 1.00 0.00 N ATOM 355 CA PRO A 21 -7.863 3.335 15.080 1.00 0.00 C ATOM 356 C PRO A 21 -7.954 1.916 15.686 1.00 0.00 C ATOM 357 O PRO A 21 -7.327 0.970 15.193 1.00 0.00 O ATOM 358 CB PRO A 21 -6.413 3.874 15.043 1.00 0.00 C ATOM 359 CG PRO A 21 -6.225 4.525 16.376 1.00 0.00 C ATOM 360 CD PRO A 21 -7.580 5.096 16.767 1.00 0.00 C ATOM 0 HA PRO A 21 -8.303 3.215 14.090 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -5.694 3.070 14.888 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -6.274 4.586 14.230 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -5.879 3.803 17.116 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -5.472 5.312 16.322 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -7.782 4.949 17.828 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -7.629 6.169 16.579 1.00 0.00 H new ATOM 368 N ASP A 22 -8.747 1.805 16.771 1.00 0.00 N ATOM 369 CA ASP A 22 -9.165 0.532 17.372 1.00 0.00 C ATOM 370 C ASP A 22 -9.936 -0.325 16.356 1.00 0.00 C ATOM 371 O ASP A 22 -9.908 -1.555 16.409 1.00 0.00 O ATOM 372 CB ASP A 22 -10.055 0.816 18.607 1.00 0.00 C ATOM 373 CG ASP A 22 -9.300 1.588 19.703 1.00 0.00 C ATOM 374 OD1 ASP A 22 -8.610 0.949 20.526 1.00 0.00 O ATOM 375 OD2 ASP A 22 -9.359 2.842 19.722 1.00 0.00 O ATOM 0 H ASP A 22 -9.120 2.618 17.261 1.00 0.00 H new ATOM 0 HA ASP A 22 -8.277 -0.021 17.678 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -10.929 1.389 18.298 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -10.419 -0.127 19.015 1.00 0.00 H new ATOM 380 N PHE A 23 -10.630 0.366 15.440 1.00 0.00 N ATOM 381 CA PHE A 23 -11.360 -0.245 14.327 1.00 0.00 C ATOM 382 C PHE A 23 -10.414 -0.478 13.141 1.00 0.00 C ATOM 383 O PHE A 23 -9.474 0.295 12.929 1.00 0.00 O ATOM 384 CB PHE A 23 -12.533 0.679 13.925 1.00 0.00 C ATOM 385 CG PHE A 23 -13.517 0.921 15.069 1.00 0.00 C ATOM 386 CD1 PHE A 23 -14.520 -0.004 15.361 1.00 0.00 C ATOM 387 CD2 PHE A 23 -13.420 2.059 15.871 1.00 0.00 C ATOM 388 CE1 PHE A 23 -15.395 0.206 16.412 1.00 0.00 C ATOM 389 CE2 PHE A 23 -14.298 2.266 16.918 1.00 0.00 C ATOM 390 CZ PHE A 23 -15.286 1.341 17.189 1.00 0.00 C ATOM 0 H PHE A 23 -10.699 1.384 15.455 1.00 0.00 H new ATOM 0 HA PHE A 23 -11.759 -1.212 14.633 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -12.136 1.636 13.585 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -13.065 0.237 13.082 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -14.615 -0.896 14.759 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -12.648 2.788 15.671 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -16.165 -0.520 16.625 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -14.211 3.154 17.526 1.00 0.00 H new ATOM 0 HZ PHE A 23 -15.972 1.505 18.007 1.00 0.00 H new ATOM 400 N ASN A 24 -10.655 -1.570 12.395 1.00 0.00 N ATOM 401 CA ASN A 24 -9.908 -1.908 11.161 1.00 0.00 C ATOM 402 C ASN A 24 -10.319 -0.968 9.994 1.00 0.00 C ATOM 403 O ASN A 24 -11.021 0.035 10.208 1.00 0.00 O ATOM 404 CB ASN A 24 -10.185 -3.389 10.760 1.00 0.00 C ATOM 405 CG ASN A 24 -9.975 -4.409 11.885 1.00 0.00 C ATOM 406 OD1 ASN A 24 -9.124 -4.242 12.760 1.00 0.00 O ATOM 407 ND2 ASN A 24 -10.771 -5.477 11.865 1.00 0.00 N ATOM 0 H ASN A 24 -11.378 -2.251 12.629 1.00 0.00 H new ATOM 0 HA ASN A 24 -8.844 -1.777 11.358 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -11.212 -3.468 10.404 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -9.536 -3.652 9.924 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -10.687 -6.189 12.590 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -11.465 -5.582 11.125 1.00 0.00 H new ATOM 414 N LEU A 25 -9.882 -1.308 8.758 1.00 0.00 N ATOM 415 CA LEU A 25 -10.205 -0.533 7.542 1.00 0.00 C ATOM 416 C LEU A 25 -11.738 -0.521 7.335 1.00 0.00 C ATOM 417 O LEU A 25 -12.367 0.524 7.432 1.00 0.00 O ATOM 418 CB LEU A 25 -9.434 -1.148 6.319 1.00 0.00 C ATOM 419 CG LEU A 25 -9.262 -0.284 5.010 1.00 0.00 C ATOM 420 CD1 LEU A 25 -10.546 -0.177 4.175 1.00 0.00 C ATOM 421 CD2 LEU A 25 -8.691 1.112 5.326 1.00 0.00 C ATOM 0 H LEU A 25 -9.298 -2.125 8.579 1.00 0.00 H new ATOM 0 HA LEU A 25 -9.884 0.504 7.644 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -8.438 -1.425 6.664 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -9.943 -2.071 6.040 1.00 0.00 H new ATOM 0 HG LEU A 25 -8.541 -0.821 4.394 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -10.355 0.431 3.290 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -10.865 -1.173 3.869 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -11.331 0.288 4.772 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -8.586 1.680 4.402 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -9.367 1.638 6.000 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -7.715 1.007 5.801 1.00 0.00 H new ATOM 433 N LEU A 26 -12.333 -1.712 7.165 1.00 0.00 N ATOM 434 CA LEU A 26 -13.794 -1.851 6.944 1.00 0.00 C ATOM 435 C LEU A 26 -14.607 -1.630 8.244 1.00 0.00 C ATOM 436 O LEU A 26 -15.790 -1.289 8.162 1.00 0.00 O ATOM 437 CB LEU A 26 -14.155 -3.223 6.264 1.00 0.00 C ATOM 438 CG LEU A 26 -14.370 -3.206 4.710 1.00 0.00 C ATOM 439 CD1 LEU A 26 -15.553 -2.292 4.307 1.00 0.00 C ATOM 440 CD2 LEU A 26 -13.083 -2.820 3.961 1.00 0.00 C ATOM 0 H LEU A 26 -11.829 -2.599 7.175 1.00 0.00 H new ATOM 0 HA LEU A 26 -14.081 -1.059 6.252 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -13.360 -3.934 6.489 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -15.064 -3.604 6.729 1.00 0.00 H new ATOM 0 HG LEU A 26 -14.627 -4.223 4.412 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -15.671 -2.306 3.223 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -16.468 -2.653 4.776 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -15.354 -1.272 4.637 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -13.273 -2.820 2.888 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -12.764 -1.826 4.274 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -12.298 -3.541 4.190 1.00 0.00 H new ATOM 452 N GLN A 27 -13.985 -1.826 9.433 1.00 0.00 N ATOM 453 CA GLN A 27 -14.678 -1.622 10.736 1.00 0.00 C ATOM 454 C GLN A 27 -14.972 -0.130 10.995 1.00 0.00 C ATOM 455 O GLN A 27 -16.064 0.220 11.458 1.00 0.00 O ATOM 456 CB GLN A 27 -13.892 -2.229 11.931 1.00 0.00 C ATOM 457 CG GLN A 27 -13.741 -3.763 11.924 1.00 0.00 C ATOM 458 CD GLN A 27 -15.060 -4.505 11.711 1.00 0.00 C ATOM 459 OE1 GLN A 27 -15.800 -4.775 12.656 1.00 0.00 O ATOM 460 NE2 GLN A 27 -15.338 -4.873 10.469 1.00 0.00 N ATOM 0 H GLN A 27 -13.013 -2.123 9.520 1.00 0.00 H new ATOM 0 HA GLN A 27 -15.625 -2.156 10.660 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -12.897 -1.785 11.950 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -14.390 -1.936 12.855 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -13.042 -4.048 11.137 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -13.303 -4.081 12.870 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -14.700 -4.631 9.711 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -16.190 -5.398 10.271 1.00 0.00 H new ATOM 469 N PHE A 28 -13.998 0.751 10.705 1.00 0.00 N ATOM 470 CA PHE A 28 -14.215 2.211 10.822 1.00 0.00 C ATOM 471 C PHE A 28 -15.153 2.697 9.705 1.00 0.00 C ATOM 472 O PHE A 28 -15.938 3.640 9.889 1.00 0.00 O ATOM 473 CB PHE A 28 -12.877 2.987 10.781 1.00 0.00 C ATOM 474 CG PHE A 28 -13.067 4.503 10.917 1.00 0.00 C ATOM 475 CD1 PHE A 28 -13.430 5.064 12.136 1.00 0.00 C ATOM 476 CD2 PHE A 28 -12.935 5.358 9.822 1.00 0.00 C ATOM 477 CE1 PHE A 28 -13.661 6.425 12.253 1.00 0.00 C ATOM 478 CE2 PHE A 28 -13.158 6.719 9.948 1.00 0.00 C ATOM 479 CZ PHE A 28 -13.522 7.248 11.163 1.00 0.00 C ATOM 0 H PHE A 28 -13.064 0.486 10.392 1.00 0.00 H new ATOM 0 HA PHE A 28 -14.681 2.407 11.788 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -12.231 2.632 11.585 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -12.366 2.772 9.843 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -13.533 4.430 13.004 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -12.655 4.952 8.861 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -13.952 6.841 13.206 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -13.046 7.366 9.090 1.00 0.00 H new ATOM 0 HZ PHE A 28 -13.698 8.309 11.260 1.00 0.00 H new ATOM 489 N LEU A 29 -15.057 2.035 8.553 1.00 0.00 N ATOM 490 CA LEU A 29 -15.867 2.351 7.375 1.00 0.00 C ATOM 491 C LEU A 29 -17.350 2.028 7.632 1.00 0.00 C ATOM 492 O LEU A 29 -18.225 2.782 7.200 1.00 0.00 O ATOM 493 CB LEU A 29 -15.296 1.618 6.123 1.00 0.00 C ATOM 494 CG LEU A 29 -14.298 2.441 5.244 1.00 0.00 C ATOM 495 CD1 LEU A 29 -13.199 3.156 6.068 1.00 0.00 C ATOM 496 CD2 LEU A 29 -13.701 1.560 4.126 1.00 0.00 C ATOM 0 H LEU A 29 -14.411 1.259 8.409 1.00 0.00 H new ATOM 0 HA LEU A 29 -15.815 3.421 7.174 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -14.793 0.710 6.456 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -16.131 1.308 5.496 1.00 0.00 H new ATOM 0 HG LEU A 29 -14.875 3.240 4.779 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -12.542 3.708 5.396 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -13.663 3.848 6.771 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -12.617 2.416 6.618 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -13.010 2.152 3.526 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -13.168 0.720 4.571 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -14.503 1.185 3.490 1.00 0.00 H new ATOM 508 N GLN A 30 -17.624 0.929 8.370 1.00 0.00 N ATOM 509 CA GLN A 30 -18.992 0.551 8.737 1.00 0.00 C ATOM 510 C GLN A 30 -19.490 1.397 9.913 1.00 0.00 C ATOM 511 O GLN A 30 -20.693 1.544 10.086 1.00 0.00 O ATOM 512 CB GLN A 30 -19.107 -0.983 9.008 1.00 0.00 C ATOM 513 CG GLN A 30 -18.384 -1.575 10.246 1.00 0.00 C ATOM 514 CD GLN A 30 -19.180 -1.530 11.562 1.00 0.00 C ATOM 515 OE1 GLN A 30 -19.961 -2.429 11.856 1.00 0.00 O ATOM 516 NE2 GLN A 30 -18.952 -0.516 12.383 1.00 0.00 N ATOM 0 H GLN A 30 -16.908 0.292 8.720 1.00 0.00 H new ATOM 0 HA GLN A 30 -19.646 0.762 7.891 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -20.166 -1.225 9.096 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -18.734 -1.504 8.126 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -18.126 -2.612 10.033 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -17.447 -1.037 10.390 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -18.298 0.220 12.116 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -19.431 -0.471 13.283 1.00 0.00 H new ATOM 525 N LYS A 31 -18.556 1.961 10.721 1.00 0.00 N ATOM 526 CA LYS A 31 -18.916 2.909 11.800 1.00 0.00 C ATOM 527 C LYS A 31 -19.599 4.144 11.200 1.00 0.00 C ATOM 528 O LYS A 31 -20.776 4.411 11.472 1.00 0.00 O ATOM 529 CB LYS A 31 -17.656 3.327 12.631 1.00 0.00 C ATOM 530 CG LYS A 31 -17.207 2.286 13.677 1.00 0.00 C ATOM 531 CD LYS A 31 -18.266 2.067 14.784 1.00 0.00 C ATOM 532 CE LYS A 31 -18.565 3.352 15.581 1.00 0.00 C ATOM 533 NZ LYS A 31 -19.691 3.171 16.522 1.00 0.00 N ATOM 0 H LYS A 31 -17.556 1.776 10.645 1.00 0.00 H new ATOM 0 HA LYS A 31 -19.609 2.412 12.478 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -16.830 3.514 11.945 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -17.867 4.267 13.140 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -17.005 1.338 13.179 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -16.272 2.612 14.132 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -19.188 1.701 14.332 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -17.917 1.293 15.467 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -17.675 3.651 16.134 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -18.797 4.162 14.889 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -19.859 4.059 17.037 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -20.548 2.911 15.993 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -19.460 2.416 17.199 1.00 0.00 H new ATOM 547 N LEU A 32 -18.872 4.824 10.306 1.00 0.00 N ATOM 548 CA LEU A 32 -19.331 6.076 9.693 1.00 0.00 C ATOM 549 C LEU A 32 -20.536 5.818 8.757 1.00 0.00 C ATOM 550 O LEU A 32 -21.425 6.664 8.651 1.00 0.00 O ATOM 551 CB LEU A 32 -18.132 6.766 8.962 1.00 0.00 C ATOM 552 CG LEU A 32 -17.574 6.057 7.667 1.00 0.00 C ATOM 553 CD1 LEU A 32 -18.265 6.566 6.375 1.00 0.00 C ATOM 554 CD2 LEU A 32 -16.033 6.170 7.573 1.00 0.00 C ATOM 0 H LEU A 32 -17.951 4.523 9.988 1.00 0.00 H new ATOM 0 HA LEU A 32 -19.685 6.759 10.465 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -18.438 7.776 8.689 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -17.312 6.863 9.674 1.00 0.00 H new ATOM 0 HG LEU A 32 -17.818 4.999 7.758 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -17.847 6.049 5.511 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -19.336 6.369 6.433 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -18.098 7.638 6.271 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -15.686 5.670 6.669 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -15.747 7.221 7.539 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -15.580 5.698 8.445 1.00 0.00 H new ATOM 566 N ALA A 33 -20.546 4.627 8.103 1.00 0.00 N ATOM 567 CA ALA A 33 -21.608 4.218 7.157 1.00 0.00 C ATOM 568 C ALA A 33 -22.960 4.069 7.880 1.00 0.00 C ATOM 569 O ALA A 33 -23.967 4.668 7.480 1.00 0.00 O ATOM 570 CB ALA A 33 -21.230 2.899 6.455 1.00 0.00 C ATOM 0 H ALA A 33 -19.815 3.925 8.220 1.00 0.00 H new ATOM 0 HA ALA A 33 -21.706 4.999 6.403 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -22.023 2.615 5.763 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -20.299 3.034 5.904 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -21.100 2.114 7.200 1.00 0.00 H new ATOM 576 N LYS A 34 -22.963 3.265 8.963 1.00 0.00 N ATOM 577 CA LYS A 34 -24.175 2.986 9.764 1.00 0.00 C ATOM 578 C LYS A 34 -24.715 4.261 10.452 1.00 0.00 C ATOM 579 O LYS A 34 -25.932 4.401 10.624 1.00 0.00 O ATOM 580 CB LYS A 34 -23.906 1.866 10.807 1.00 0.00 C ATOM 581 CG LYS A 34 -23.582 0.484 10.181 1.00 0.00 C ATOM 582 CD LYS A 34 -23.314 -0.596 11.246 1.00 0.00 C ATOM 583 CE LYS A 34 -23.008 -1.974 10.639 1.00 0.00 C ATOM 584 NZ LYS A 34 -22.819 -3.003 11.694 1.00 0.00 N ATOM 0 H LYS A 34 -22.128 2.791 9.307 1.00 0.00 H new ATOM 0 HA LYS A 34 -24.945 2.636 9.076 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -23.075 2.169 11.443 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -24.780 1.766 11.451 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -24.414 0.170 9.551 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -22.709 0.577 9.534 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -22.475 -0.285 11.868 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -24.183 -0.678 11.900 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -23.824 -2.272 9.980 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -22.109 -1.911 10.025 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -23.099 -3.934 11.325 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -21.819 -3.030 11.978 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -23.407 -2.766 12.519 1.00 0.00 H new ATOM 598 N GLU A 35 -23.812 5.194 10.826 1.00 0.00 N ATOM 599 CA GLU A 35 -24.215 6.497 11.416 1.00 0.00 C ATOM 600 C GLU A 35 -24.813 7.433 10.348 1.00 0.00 C ATOM 601 O GLU A 35 -25.622 8.307 10.667 1.00 0.00 O ATOM 602 CB GLU A 35 -23.024 7.189 12.145 1.00 0.00 C ATOM 603 CG GLU A 35 -22.414 6.365 13.301 1.00 0.00 C ATOM 604 CD GLU A 35 -23.474 5.820 14.284 1.00 0.00 C ATOM 605 OE1 GLU A 35 -23.999 6.601 15.103 1.00 0.00 O ATOM 606 OE2 GLU A 35 -23.796 4.608 14.234 1.00 0.00 O ATOM 0 H GLU A 35 -22.804 5.073 10.732 1.00 0.00 H new ATOM 0 HA GLU A 35 -24.986 6.289 12.158 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -22.242 7.402 11.416 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -23.363 8.148 12.538 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -21.850 5.530 12.885 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -21.706 6.987 13.848 1.00 0.00 H new ATOM 613 N SER A 36 -24.416 7.234 9.080 1.00 0.00 N ATOM 614 CA SER A 36 -24.989 7.966 7.926 1.00 0.00 C ATOM 615 C SER A 36 -26.310 7.317 7.445 1.00 0.00 C ATOM 616 O SER A 36 -27.004 7.875 6.585 1.00 0.00 O ATOM 617 CB SER A 36 -23.958 8.000 6.775 1.00 0.00 C ATOM 618 OG SER A 36 -22.753 8.619 7.193 1.00 0.00 O ATOM 0 H SER A 36 -23.691 6.564 8.821 1.00 0.00 H new ATOM 0 HA SER A 36 -25.218 8.984 8.242 1.00 0.00 H new ATOM 0 HB2 SER A 36 -23.751 6.985 6.436 1.00 0.00 H new ATOM 0 HB3 SER A 36 -24.374 8.541 5.925 1.00 0.00 H new ATOM 0 HG SER A 36 -22.225 7.984 7.720 1.00 0.00 H new ATOM 624 N GLY A 37 -26.643 6.142 8.013 1.00 0.00 N ATOM 625 CA GLY A 37 -27.855 5.402 7.653 1.00 0.00 C ATOM 626 C GLY A 37 -27.732 4.705 6.305 1.00 0.00 C ATOM 627 O GLY A 37 -28.621 4.820 5.457 1.00 0.00 O ATOM 0 H GLY A 37 -26.079 5.686 8.730 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -28.067 4.661 8.424 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -28.702 6.088 7.628 1.00 0.00 H new ATOM 631 N PHE A 38 -26.610 3.991 6.122 1.00 0.00 N ATOM 632 CA PHE A 38 -26.281 3.262 4.877 1.00 0.00 C ATOM 633 C PHE A 38 -27.265 2.090 4.652 1.00 0.00 C ATOM 634 O PHE A 38 -27.578 1.350 5.592 1.00 0.00 O ATOM 635 CB PHE A 38 -24.811 2.761 4.968 1.00 0.00 C ATOM 636 CG PHE A 38 -24.280 2.027 3.741 1.00 0.00 C ATOM 637 CD1 PHE A 38 -24.521 2.499 2.447 1.00 0.00 C ATOM 638 CD2 PHE A 38 -23.528 0.862 3.881 1.00 0.00 C ATOM 639 CE1 PHE A 38 -24.032 1.823 1.346 1.00 0.00 C ATOM 640 CE2 PHE A 38 -23.044 0.193 2.779 1.00 0.00 C ATOM 641 CZ PHE A 38 -23.296 0.670 1.511 1.00 0.00 C ATOM 0 H PHE A 38 -25.893 3.900 6.842 1.00 0.00 H new ATOM 0 HA PHE A 38 -26.379 3.929 4.020 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -24.167 3.619 5.161 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -24.726 2.098 5.829 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -25.096 3.402 2.307 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -23.322 0.478 4.869 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -24.227 2.199 0.353 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -22.465 -0.709 2.909 1.00 0.00 H new ATOM 0 HZ PHE A 38 -22.918 0.141 0.649 1.00 0.00 H new ATOM 651 N ASP A 39 -27.744 1.947 3.401 1.00 0.00 N ATOM 652 CA ASP A 39 -28.763 0.944 3.021 1.00 0.00 C ATOM 653 C ASP A 39 -28.212 -0.488 3.123 1.00 0.00 C ATOM 654 O ASP A 39 -28.730 -1.304 3.892 1.00 0.00 O ATOM 655 CB ASP A 39 -29.273 1.219 1.575 1.00 0.00 C ATOM 656 CG ASP A 39 -30.318 0.185 1.084 1.00 0.00 C ATOM 657 OD1 ASP A 39 -31.484 0.248 1.532 1.00 0.00 O ATOM 658 OD2 ASP A 39 -29.988 -0.674 0.230 1.00 0.00 O ATOM 0 H ASP A 39 -27.435 2.526 2.620 1.00 0.00 H new ATOM 0 HA ASP A 39 -29.595 1.033 3.720 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -29.713 2.216 1.536 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -28.424 1.219 0.892 1.00 0.00 H new ATOM 663 N GLY A 40 -27.157 -0.772 2.339 1.00 0.00 N ATOM 664 CA GLY A 40 -26.583 -2.119 2.251 1.00 0.00 C ATOM 665 C GLY A 40 -25.572 -2.410 3.356 1.00 0.00 C ATOM 666 O GLY A 40 -25.420 -1.626 4.296 1.00 0.00 O ATOM 0 H GLY A 40 -26.685 -0.080 1.756 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -27.386 -2.854 2.299 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -26.098 -2.239 1.282 1.00 0.00 H new ATOM 670 N GLU A 41 -24.891 -3.557 3.249 1.00 0.00 N ATOM 671 CA GLU A 41 -23.809 -3.945 4.177 1.00 0.00 C ATOM 672 C GLU A 41 -22.479 -3.297 3.743 1.00 0.00 C ATOM 673 O GLU A 41 -22.354 -2.832 2.612 1.00 0.00 O ATOM 674 CB GLU A 41 -23.680 -5.491 4.225 1.00 0.00 C ATOM 675 CG GLU A 41 -23.353 -6.159 2.871 1.00 0.00 C ATOM 676 CD GLU A 41 -23.315 -7.689 2.976 1.00 0.00 C ATOM 677 OE1 GLU A 41 -22.238 -8.247 3.266 1.00 0.00 O ATOM 678 OE2 GLU A 41 -24.368 -8.336 2.804 1.00 0.00 O ATOM 0 H GLU A 41 -25.070 -4.246 2.519 1.00 0.00 H new ATOM 0 HA GLU A 41 -24.052 -3.588 5.178 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -22.901 -5.754 4.941 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -24.614 -5.907 4.603 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -24.099 -5.865 2.133 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -22.390 -5.797 2.512 1.00 0.00 H new ATOM 685 N LEU A 42 -21.501 -3.257 4.656 1.00 0.00 N ATOM 686 CA LEU A 42 -20.168 -2.659 4.407 1.00 0.00 C ATOM 687 C LEU A 42 -19.354 -3.366 3.288 1.00 0.00 C ATOM 688 O LEU A 42 -18.415 -2.776 2.747 1.00 0.00 O ATOM 689 CB LEU A 42 -19.326 -2.589 5.702 1.00 0.00 C ATOM 690 CG LEU A 42 -19.050 -3.952 6.438 1.00 0.00 C ATOM 691 CD1 LEU A 42 -17.679 -3.938 7.131 1.00 0.00 C ATOM 692 CD2 LEU A 42 -20.168 -4.297 7.452 1.00 0.00 C ATOM 0 H LEU A 42 -21.605 -3.639 5.596 1.00 0.00 H new ATOM 0 HA LEU A 42 -20.378 -1.650 4.053 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -18.366 -2.132 5.460 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -19.830 -1.921 6.400 1.00 0.00 H new ATOM 0 HG LEU A 42 -19.044 -4.731 5.676 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -17.515 -4.892 7.632 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -16.897 -3.779 6.388 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -17.651 -3.133 7.866 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -19.939 -5.245 7.938 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -20.233 -3.510 8.204 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -21.121 -4.379 6.929 1.00 0.00 H new ATOM 704 N ALA A 43 -19.700 -4.622 2.946 1.00 0.00 N ATOM 705 CA ALA A 43 -19.127 -5.308 1.755 1.00 0.00 C ATOM 706 C ALA A 43 -19.589 -4.602 0.461 1.00 0.00 C ATOM 707 O ALA A 43 -18.879 -4.568 -0.546 1.00 0.00 O ATOM 708 CB ALA A 43 -19.528 -6.796 1.739 1.00 0.00 C ATOM 0 H ALA A 43 -20.369 -5.186 3.470 1.00 0.00 H new ATOM 0 HA ALA A 43 -18.040 -5.253 1.811 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -19.099 -7.279 0.861 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -19.155 -7.283 2.640 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -20.614 -6.880 1.705 1.00 0.00 H new ATOM 714 N ASP A 44 -20.785 -4.016 0.538 1.00 0.00 N ATOM 715 CA ASP A 44 -21.423 -3.281 -0.568 1.00 0.00 C ATOM 716 C ASP A 44 -21.003 -1.782 -0.547 1.00 0.00 C ATOM 717 O ASP A 44 -21.269 -1.034 -1.503 1.00 0.00 O ATOM 718 CB ASP A 44 -22.967 -3.446 -0.432 1.00 0.00 C ATOM 719 CG ASP A 44 -23.758 -2.874 -1.617 1.00 0.00 C ATOM 720 OD1 ASP A 44 -23.780 -3.523 -2.685 1.00 0.00 O ATOM 721 OD2 ASP A 44 -24.357 -1.782 -1.497 1.00 0.00 O ATOM 0 H ASP A 44 -21.353 -4.036 1.385 1.00 0.00 H new ATOM 0 HA ASP A 44 -21.099 -3.684 -1.527 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -23.202 -4.505 -0.328 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -23.296 -2.955 0.484 1.00 0.00 H new ATOM 726 N LEU A 45 -20.318 -1.368 0.548 1.00 0.00 N ATOM 727 CA LEU A 45 -19.853 0.021 0.751 1.00 0.00 C ATOM 728 C LEU A 45 -18.744 0.358 -0.265 1.00 0.00 C ATOM 729 O LEU A 45 -17.631 -0.178 -0.179 1.00 0.00 O ATOM 730 CB LEU A 45 -19.329 0.194 2.207 1.00 0.00 C ATOM 731 CG LEU A 45 -18.994 1.646 2.663 1.00 0.00 C ATOM 732 CD1 LEU A 45 -20.238 2.561 2.672 1.00 0.00 C ATOM 733 CD2 LEU A 45 -18.300 1.640 4.038 1.00 0.00 C ATOM 0 H LEU A 45 -20.073 -1.993 1.316 1.00 0.00 H new ATOM 0 HA LEU A 45 -20.686 0.706 0.595 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -20.077 -0.212 2.888 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -18.431 -0.414 2.320 1.00 0.00 H new ATOM 0 HG LEU A 45 -18.304 2.062 1.929 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -19.952 3.561 2.997 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -20.659 2.612 1.668 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -20.982 2.156 3.358 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -18.075 2.664 4.337 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -18.959 1.183 4.776 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -17.374 1.069 3.976 1.00 0.00 H new ATOM 745 N THR A 46 -19.076 1.206 -1.254 1.00 0.00 N ATOM 746 CA THR A 46 -18.147 1.600 -2.322 1.00 0.00 C ATOM 747 C THR A 46 -17.297 2.802 -1.885 1.00 0.00 C ATOM 748 O THR A 46 -17.763 3.652 -1.116 1.00 0.00 O ATOM 749 CB THR A 46 -18.916 1.950 -3.637 1.00 0.00 C ATOM 750 OG1 THR A 46 -19.833 3.027 -3.398 1.00 0.00 O ATOM 751 CG2 THR A 46 -19.690 0.740 -4.186 1.00 0.00 C ATOM 0 H THR A 46 -19.997 1.637 -1.333 1.00 0.00 H new ATOM 0 HA THR A 46 -17.491 0.752 -2.517 1.00 0.00 H new ATOM 0 HB THR A 46 -18.174 2.246 -4.379 1.00 0.00 H new ATOM 0 HG1 THR A 46 -20.309 3.241 -4.227 1.00 0.00 H new ATOM 0 HG21 THR A 46 -20.211 1.025 -5.100 1.00 0.00 H new ATOM 0 HG22 THR A 46 -18.993 -0.070 -4.403 1.00 0.00 H new ATOM 0 HG23 THR A 46 -20.416 0.405 -3.445 1.00 0.00 H new ATOM 759 N ASP A 47 -16.064 2.866 -2.414 1.00 0.00 N ATOM 760 CA ASP A 47 -15.071 3.922 -2.120 1.00 0.00 C ATOM 761 C ASP A 47 -15.620 5.330 -2.375 1.00 0.00 C ATOM 762 O ASP A 47 -15.296 6.269 -1.652 1.00 0.00 O ATOM 763 CB ASP A 47 -13.808 3.693 -2.970 1.00 0.00 C ATOM 764 CG ASP A 47 -14.052 3.734 -4.499 1.00 0.00 C ATOM 765 OD1 ASP A 47 -14.556 2.729 -5.049 1.00 0.00 O ATOM 766 OD2 ASP A 47 -13.760 4.764 -5.147 1.00 0.00 O ATOM 0 H ASP A 47 -15.718 2.170 -3.074 1.00 0.00 H new ATOM 0 HA ASP A 47 -14.829 3.857 -1.059 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -13.068 4.451 -2.712 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -13.379 2.726 -2.708 1.00 0.00 H new ATOM 771 N ASP A 48 -16.458 5.439 -3.414 1.00 0.00 N ATOM 772 CA ASP A 48 -17.163 6.682 -3.792 1.00 0.00 C ATOM 773 C ASP A 48 -17.835 7.341 -2.571 1.00 0.00 C ATOM 774 O ASP A 48 -17.704 8.556 -2.345 1.00 0.00 O ATOM 775 CB ASP A 48 -18.225 6.353 -4.870 1.00 0.00 C ATOM 776 CG ASP A 48 -19.065 7.573 -5.299 1.00 0.00 C ATOM 777 OD1 ASP A 48 -18.617 8.342 -6.170 1.00 0.00 O ATOM 778 OD2 ASP A 48 -20.197 7.746 -4.791 1.00 0.00 O ATOM 0 H ASP A 48 -16.672 4.655 -4.030 1.00 0.00 H new ATOM 0 HA ASP A 48 -16.435 7.389 -4.189 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -17.726 5.940 -5.746 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -18.891 5.579 -4.488 1.00 0.00 H new ATOM 783 N ILE A 49 -18.512 6.501 -1.777 1.00 0.00 N ATOM 784 CA ILE A 49 -19.215 6.925 -0.557 1.00 0.00 C ATOM 785 C ILE A 49 -18.223 7.503 0.474 1.00 0.00 C ATOM 786 O ILE A 49 -18.418 8.614 0.962 1.00 0.00 O ATOM 787 CB ILE A 49 -20.008 5.716 0.068 1.00 0.00 C ATOM 788 CG1 ILE A 49 -20.998 5.113 -0.989 1.00 0.00 C ATOM 789 CG2 ILE A 49 -20.742 6.133 1.369 1.00 0.00 C ATOM 790 CD1 ILE A 49 -21.686 3.819 -0.570 1.00 0.00 C ATOM 0 H ILE A 49 -18.588 5.501 -1.964 1.00 0.00 H new ATOM 0 HA ILE A 49 -19.924 7.707 -0.827 1.00 0.00 H new ATOM 0 HB ILE A 49 -19.293 4.941 0.344 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -21.763 5.857 -1.212 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -20.450 4.932 -1.914 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -21.279 5.276 1.774 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -20.014 6.484 2.101 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -21.449 6.933 1.148 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -22.349 3.484 -1.368 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -20.935 3.053 -0.377 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -22.268 3.993 0.335 1.00 0.00 H new ATOM 802 N LEU A 50 -17.137 6.749 0.746 1.00 0.00 N ATOM 803 CA LEU A 50 -16.142 7.110 1.783 1.00 0.00 C ATOM 804 C LEU A 50 -15.448 8.436 1.457 1.00 0.00 C ATOM 805 O LEU A 50 -15.403 9.336 2.291 1.00 0.00 O ATOM 806 CB LEU A 50 -15.065 6.000 1.976 1.00 0.00 C ATOM 807 CG LEU A 50 -15.545 4.663 2.607 1.00 0.00 C ATOM 808 CD1 LEU A 50 -16.459 4.916 3.814 1.00 0.00 C ATOM 809 CD2 LEU A 50 -16.209 3.740 1.578 1.00 0.00 C ATOM 0 H LEU A 50 -16.924 5.879 0.258 1.00 0.00 H new ATOM 0 HA LEU A 50 -16.700 7.216 2.714 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -14.626 5.779 1.003 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -14.268 6.404 2.600 1.00 0.00 H new ATOM 0 HG LEU A 50 -14.658 4.141 2.965 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -16.779 3.963 4.234 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -15.915 5.482 4.570 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -17.333 5.484 3.496 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -16.527 2.819 2.067 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -17.076 4.240 1.147 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -15.496 3.504 0.788 1.00 0.00 H new ATOM 821 N ILE A 51 -14.929 8.539 0.230 1.00 0.00 N ATOM 822 CA ILE A 51 -14.162 9.706 -0.222 1.00 0.00 C ATOM 823 C ILE A 51 -15.007 10.984 -0.055 1.00 0.00 C ATOM 824 O ILE A 51 -14.633 11.858 0.718 1.00 0.00 O ATOM 825 CB ILE A 51 -13.610 9.511 -1.699 1.00 0.00 C ATOM 826 CG1 ILE A 51 -12.299 8.637 -1.701 1.00 0.00 C ATOM 827 CG2 ILE A 51 -13.339 10.863 -2.411 1.00 0.00 C ATOM 828 CD1 ILE A 51 -12.386 7.270 -1.032 1.00 0.00 C ATOM 0 H ILE A 51 -15.029 7.814 -0.481 1.00 0.00 H new ATOM 0 HA ILE A 51 -13.277 9.814 0.406 1.00 0.00 H new ATOM 0 HB ILE A 51 -14.390 8.991 -2.255 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -11.990 8.490 -2.736 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -11.510 9.206 -1.210 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -12.963 10.676 -3.417 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -14.265 11.435 -2.470 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -12.598 11.429 -1.847 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -11.420 6.769 -1.101 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -12.656 7.395 0.017 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -13.144 6.667 -1.533 1.00 0.00 H new ATOM 840 N TYR A 52 -16.189 11.014 -0.692 1.00 0.00 N ATOM 841 CA TYR A 52 -17.118 12.161 -0.607 1.00 0.00 C ATOM 842 C TYR A 52 -17.503 12.497 0.861 1.00 0.00 C ATOM 843 O TYR A 52 -17.374 13.648 1.287 1.00 0.00 O ATOM 844 CB TYR A 52 -18.384 11.885 -1.452 1.00 0.00 C ATOM 845 CG TYR A 52 -19.323 13.100 -1.581 1.00 0.00 C ATOM 846 CD1 TYR A 52 -19.042 14.121 -2.492 1.00 0.00 C ATOM 847 CD2 TYR A 52 -20.470 13.233 -0.782 1.00 0.00 C ATOM 848 CE1 TYR A 52 -19.862 15.224 -2.606 1.00 0.00 C ATOM 849 CE2 TYR A 52 -21.293 14.340 -0.899 1.00 0.00 C ATOM 850 CZ TYR A 52 -20.982 15.329 -1.811 1.00 0.00 C ATOM 851 OH TYR A 52 -21.803 16.433 -1.936 1.00 0.00 O ATOM 0 H TYR A 52 -16.529 10.251 -1.277 1.00 0.00 H new ATOM 0 HA TYR A 52 -16.601 13.032 -1.009 1.00 0.00 H new ATOM 0 HB2 TYR A 52 -18.081 11.564 -2.449 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -18.935 11.058 -1.004 1.00 0.00 H new ATOM 0 HD1 TYR A 52 -18.166 14.045 -3.119 1.00 0.00 H new ATOM 0 HD2 TYR A 52 -20.713 12.461 -0.067 1.00 0.00 H new ATOM 0 HE1 TYR A 52 -19.627 16.003 -3.316 1.00 0.00 H new ATOM 0 HE2 TYR A 52 -22.174 14.430 -0.280 1.00 0.00 H new ATOM 0 HH TYR A 52 -22.551 16.358 -1.307 1.00 0.00 H new ATOM 861 N HIS A 53 -17.925 11.460 1.615 1.00 0.00 N ATOM 862 CA HIS A 53 -18.451 11.591 3.003 1.00 0.00 C ATOM 863 C HIS A 53 -17.409 12.197 3.964 1.00 0.00 C ATOM 864 O HIS A 53 -17.728 13.067 4.787 1.00 0.00 O ATOM 865 CB HIS A 53 -18.920 10.207 3.533 1.00 0.00 C ATOM 866 CG HIS A 53 -19.490 10.226 4.923 1.00 0.00 C ATOM 867 ND1 HIS A 53 -18.757 9.895 6.039 1.00 0.00 N ATOM 868 CD2 HIS A 53 -20.721 10.547 5.369 1.00 0.00 C ATOM 869 CE1 HIS A 53 -19.514 10.005 7.109 1.00 0.00 C ATOM 870 NE2 HIS A 53 -20.711 10.401 6.729 1.00 0.00 N ATOM 0 H HIS A 53 -17.913 10.497 1.280 1.00 0.00 H new ATOM 0 HA HIS A 53 -19.300 12.274 2.965 1.00 0.00 H new ATOM 0 HB2 HIS A 53 -19.672 9.809 2.852 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -18.074 9.520 3.511 1.00 0.00 H new ATOM 0 HD2 HIS A 53 -21.559 10.861 4.765 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -19.207 9.805 8.125 1.00 0.00 H new ATOM 0 HE2 HIS A 53 -21.503 10.571 7.349 1.00 0.00 H new ATOM 879 N LEU A 54 -16.168 11.719 3.855 1.00 0.00 N ATOM 880 CA LEU A 54 -15.069 12.146 4.739 1.00 0.00 C ATOM 881 C LEU A 54 -14.513 13.502 4.293 1.00 0.00 C ATOM 882 O LEU A 54 -14.026 14.257 5.123 1.00 0.00 O ATOM 883 CB LEU A 54 -13.950 11.065 4.831 1.00 0.00 C ATOM 884 CG LEU A 54 -14.215 9.868 5.805 1.00 0.00 C ATOM 885 CD1 LEU A 54 -14.393 10.352 7.262 1.00 0.00 C ATOM 886 CD2 LEU A 54 -15.397 8.998 5.345 1.00 0.00 C ATOM 0 H LEU A 54 -15.892 11.028 3.157 1.00 0.00 H new ATOM 0 HA LEU A 54 -15.474 12.265 5.744 1.00 0.00 H new ATOM 0 HB2 LEU A 54 -13.782 10.662 3.832 1.00 0.00 H new ATOM 0 HB3 LEU A 54 -13.026 11.555 5.136 1.00 0.00 H new ATOM 0 HG LEU A 54 -13.329 9.233 5.778 1.00 0.00 H new ATOM 0 HD11 LEU A 54 -14.575 9.495 7.910 1.00 0.00 H new ATOM 0 HD12 LEU A 54 -13.489 10.867 7.587 1.00 0.00 H new ATOM 0 HD13 LEU A 54 -15.240 11.035 7.317 1.00 0.00 H new ATOM 0 HD21 LEU A 54 -15.543 8.180 6.051 1.00 0.00 H new ATOM 0 HD22 LEU A 54 -16.301 9.606 5.301 1.00 0.00 H new ATOM 0 HD23 LEU A 54 -15.186 8.590 4.356 1.00 0.00 H new ATOM 898 N LYS A 55 -14.603 13.808 2.986 1.00 0.00 N ATOM 899 CA LYS A 55 -14.250 15.137 2.466 1.00 0.00 C ATOM 900 C LYS A 55 -15.200 16.202 3.013 1.00 0.00 C ATOM 901 O LYS A 55 -14.783 17.313 3.258 1.00 0.00 O ATOM 902 CB LYS A 55 -14.273 15.178 0.927 1.00 0.00 C ATOM 903 CG LYS A 55 -13.100 14.441 0.255 1.00 0.00 C ATOM 904 CD LYS A 55 -13.064 14.613 -1.277 1.00 0.00 C ATOM 905 CE LYS A 55 -14.433 14.433 -1.945 1.00 0.00 C ATOM 906 NZ LYS A 55 -14.361 14.650 -3.415 1.00 0.00 N ATOM 0 H LYS A 55 -14.918 13.151 2.272 1.00 0.00 H new ATOM 0 HA LYS A 55 -13.234 15.346 2.800 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -15.209 14.742 0.578 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -14.266 16.219 0.603 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -12.163 14.805 0.676 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -13.164 13.379 0.492 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -12.680 15.605 -1.514 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -12.365 13.891 -1.699 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -14.807 13.429 -1.743 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -15.146 15.133 -1.508 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -15.305 14.520 -3.832 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -14.028 15.616 -3.607 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -13.700 13.966 -3.835 1.00 0.00 H new ATOM 920 N MET A 56 -16.485 15.839 3.190 1.00 0.00 N ATOM 921 CA MET A 56 -17.506 16.770 3.726 1.00 0.00 C ATOM 922 C MET A 56 -17.053 17.399 5.064 1.00 0.00 C ATOM 923 O MET A 56 -17.240 18.588 5.271 1.00 0.00 O ATOM 924 CB MET A 56 -18.889 16.093 3.907 1.00 0.00 C ATOM 925 CG MET A 56 -19.543 15.572 2.619 1.00 0.00 C ATOM 926 SD MET A 56 -21.279 15.111 2.847 1.00 0.00 S ATOM 927 CE MET A 56 -21.208 14.032 4.278 1.00 0.00 C ATOM 0 H MET A 56 -16.844 14.910 2.971 1.00 0.00 H new ATOM 0 HA MET A 56 -17.614 17.559 2.982 1.00 0.00 H new ATOM 0 HB2 MET A 56 -18.778 15.259 4.600 1.00 0.00 H new ATOM 0 HB3 MET A 56 -19.566 16.808 4.374 1.00 0.00 H new ATOM 0 HG2 MET A 56 -19.474 16.338 1.847 1.00 0.00 H new ATOM 0 HG3 MET A 56 -18.987 14.706 2.259 1.00 0.00 H new ATOM 0 HE1 MET A 56 -21.900 13.201 4.142 1.00 0.00 H new ATOM 0 HE2 MET A 56 -20.195 13.646 4.392 1.00 0.00 H new ATOM 0 HE3 MET A 56 -21.485 14.593 5.171 1.00 0.00 H new